Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_n-octanol.com Output=isavuconazole_2113413_PBE1PBE_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-27159.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= 27161. 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 29-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=n-octanol) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=25,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=25,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.19509 5.34178 7.72663 F -0.29994 7.41068 1.45686 F 2.97601 10.17333 4.81639 O 2.7293 5.92953 5.05324 H 1.77317 5.76893 5.04133 N 5.10143 6.10812 1.58139 N 4.90204 8.15882 2.52037 N 4.7436 7.19149 3.44949 N 1.89601 7.70936 8.75932 N -0.12468 9.18058 15.9374 C 5.11398 7.4573 1.42366 C 4.86011 5.97919 2.86843 C 4.43431 7.52848 4.81226 C 2.9404 7.32188 5.14963 C 2.03562 8.1068 4.13507 C 1.22909 7.40364 3.23503 C 0.46887 8.10123 2.30742 C 0.42672 9.50003 2.30525 C 1.26413 10.1459 3.17533 C 2.0785 9.49937 4.05488 C 2.59105 7.83875 6.48497 C 2.22157 7.11352 7.60856 C 1.74191 5.4882 9.35721 C 1.63751 6.82427 9.73823 C 1.26331 7.30644 11.07678 C 1.09227 6.43101 12.15654 C 0.73532 6.90878 13.40691 C 0.54357 8.28284 13.59992 C 0.71624 9.1667 12.52689 C 1.07303 8.67944 11.28028 C 0.175 8.7792 14.88934 H 5.29135 7.9388 0.47136 H 4.76027 5.05465 3.41955 H 1.23571 6.32103 3.18204 H -0.30862 10.00993 1.68489 H 2.60201 8.91517 6.6199 H 1.56323 4.60688 9.95835 H 1.24589 5.36352 12.03051 H 0.60575 6.22591 14.24026 H 0.56831 10.23103 12.679 H 1.20977 9.3551 10.44282 H 4.7081 8.57213 4.95928 H 5.01871 6.89625 5.48803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7759 estimate D2E/DX2 ! ! R2 R(1,23) 1.6987 estimate D2E/DX2 ! ! R3 R(2,17) 1.3384 estimate D2E/DX2 ! ! R4 R(3,20) 1.3563 estimate D2E/DX2 ! ! R5 R(4,5) 0.9696 estimate D2E/DX2 ! ! R6 R(4,14) 1.4116 estimate D2E/DX2 ! ! R7 R(6,11) 1.3584 estimate D2E/DX2 ! ! R8 R(6,12) 1.3158 estimate D2E/DX2 ! ! R9 R(7,8) 1.3506 estimate D2E/DX2 ! ! R10 R(7,11) 1.319 estimate D2E/DX2 ! ! R11 R(8,12) 1.3494 estimate D2E/DX2 ! ! R12 R(8,13) 1.4375 estimate D2E/DX2 ! ! R13 R(9,22) 1.3361 estimate D2E/DX2 ! ! R14 R(9,24) 1.3448 estimate D2E/DX2 ! ! R15 R(10,31) 1.1616 estimate D2E/DX2 ! ! R16 R(11,32) 1.0817 estimate D2E/DX2 ! ! R17 R(12,33) 1.081 estimate D2E/DX2 ! ! R18 R(13,14) 1.5454 estimate D2E/DX2 ! ! R19 R(13,42) 1.0889 estimate D2E/DX2 ! ! R20 R(13,43) 1.0945 estimate D2E/DX2 ! ! R21 R(14,15) 1.5697 estimate D2E/DX2 ! ! R22 R(14,21) 1.4739 estimate D2E/DX2 ! ! R23 R(15,16) 1.3982 estimate D2E/DX2 ! ! R24 R(15,20) 1.3955 estimate D2E/DX2 ! ! R25 R(16,17) 1.3875 estimate D2E/DX2 ! ! R26 R(16,34) 1.0839 estimate D2E/DX2 ! ! R27 R(17,18) 1.3994 estimate D2E/DX2 ! ! R28 R(18,19) 1.3695 estimate D2E/DX2 ! ! R29 R(18,35) 1.0888 estimate D2E/DX2 ! ! R30 R(19,20) 1.3619 estimate D2E/DX2 ! ! R31 R(21,22) 1.3874 estimate D2E/DX2 ! ! R32 R(21,36) 1.0849 estimate D2E/DX2 ! ! R33 R(23,24) 1.3933 estimate D2E/DX2 ! ! R34 R(23,37) 1.0817 estimate D2E/DX2 ! ! R35 R(24,25) 1.4711 estimate D2E/DX2 ! ! R36 R(25,26) 1.4005 estimate D2E/DX2 ! ! R37 R(25,30) 1.401 estimate D2E/DX2 ! ! R38 R(26,27) 1.3853 estimate D2E/DX2 ! ! R39 R(26,38) 1.0858 estimate D2E/DX2 ! ! R40 R(27,28) 1.4007 estimate D2E/DX2 ! ! R41 R(27,39) 1.0852 estimate D2E/DX2 ! ! R42 R(28,29) 1.4009 estimate D2E/DX2 ! ! R43 R(28,31) 1.43 estimate D2E/DX2 ! ! R44 R(29,30) 1.3852 estimate D2E/DX2 ! ! R45 R(29,40) 1.0853 estimate D2E/DX2 ! ! R46 R(30,41) 1.0847 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.9573 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.1617 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.2744 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.1175 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.7007 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.6316 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.5989 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.3504 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4801 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0805 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.438 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4255 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.8303 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7441 estimate D2E/DX2 ! ! A15 A(8,13,14) 112.5576 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.3723 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.5748 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.9807 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.7067 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6342 estimate D2E/DX2 ! ! A21 A(4,14,13) 105.1608 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2776 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.8595 estimate D2E/DX2 ! ! A24 A(13,14,15) 110.4409 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.3359 estimate D2E/DX2 ! ! A26 A(15,14,21) 105.8789 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.806 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.2247 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.853 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.5756 estimate D2E/DX2 ! ! A31 A(15,16,34) 122.0206 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.2194 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.698 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8298 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.3389 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8724 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.2946 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6483 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.5091 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.9413 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.4922 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5018 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.8456 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2725 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.8728 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.5824 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.4025 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.9562 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.4171 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.4838 estimate D2E/DX2 ! ! A51 A(24,23,37) 128.0956 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6876 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7031 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6047 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.8488 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.2039 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.9473 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7809 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.5136 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.7034 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.8649 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.4567 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6782 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.7686 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.0023 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.229 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.9443 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6434 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.4123 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6934 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7635 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.5431 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9051 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9816 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.1784 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.0627 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.2603 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.1154 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -166.3474 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -46.7551 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.448 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1919 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7678 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.3858 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.5056 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.3169 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -177.5778 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.0767 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.5068 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.4681 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.4286 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 177.4091 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -2.4876 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 101.9017 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -19.2732 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -138.2801 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -74.751 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 164.0741 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 45.0672 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.5847 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.7649 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8061 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9267 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.8887 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -54.2587 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -172.2156 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -174.438 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 65.4146 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -52.5424 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -55.0056 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -175.153 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 66.8901 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.9348 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -179.9696 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 112.4672 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.5676 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -125.6838 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 58.2815 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 6.2265 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -172.6098 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -111.7737 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 69.39 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 127.601 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -51.2353 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -177.6252 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.65 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.4965 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.4787 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.8231 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.0569 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -172.2486 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.8714 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.8034 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -4.0086 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.0311 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1741 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.3071 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.4511 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.945 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -169.2968 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.4939 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 172.5206 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.1583 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.886 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.6656 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.337 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.4746 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.5229 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.663 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.8801 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.6534 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5637 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -174.6374 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 5.3142 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 6.1815 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -173.8669 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.7871 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.7487 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2613 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.203 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.7966 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1712 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.2504 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.7818 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0854 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9006 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.3883 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.4269 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1047 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9959 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.712 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1875 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.1153 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9276 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9855 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0284 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0641 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9686 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8927 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0746 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= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195090 5.341781 7.726628 2 9 0 -0.299936 7.410682 1.456861 3 9 0 2.976013 10.173330 4.816391 4 8 0 2.729297 5.929534 5.053236 5 1 0 1.773168 5.768930 5.041329 6 7 0 5.101432 6.108122 1.581388 7 7 0 4.902040 8.158823 2.520370 8 7 0 4.743598 7.191493 3.449489 9 7 0 1.896013 7.709360 8.759316 10 7 0 -0.124680 9.180583 15.937400 11 6 0 5.113981 7.457305 1.423656 12 6 0 4.860106 5.979185 2.868434 13 6 0 4.434308 7.528482 4.812259 14 6 0 2.940400 7.321884 5.149631 15 6 0 2.035621 8.106796 4.135068 16 6 0 1.229086 7.403638 3.235025 17 6 0 0.468867 8.101234 2.307421 18 6 0 0.426720 9.500034 2.305251 19 6 0 1.264129 10.145903 3.175332 20 6 0 2.078497 9.499369 4.054884 21 6 0 2.591050 7.838746 6.484972 22 6 0 2.221572 7.113521 7.608559 23 6 0 1.741912 5.488200 9.357213 24 6 0 1.637509 6.824269 9.738232 25 6 0 1.263311 7.306436 11.076781 26 6 0 1.092267 6.431012 12.156543 27 6 0 0.735316 6.908779 13.406907 28 6 0 0.543574 8.282843 13.599923 29 6 0 0.716238 9.166696 12.526889 30 6 0 1.073027 8.679439 11.280281 31 6 0 0.174998 8.779199 14.889336 32 1 0 5.291348 7.938801 0.471363 33 1 0 4.760273 5.054651 3.419548 34 1 0 1.235712 6.321030 3.182043 35 1 0 -0.308620 10.009925 1.684888 36 1 0 2.602014 8.915167 6.619899 37 1 0 1.563230 4.606876 9.958346 38 1 0 1.245885 5.363517 12.030509 39 1 0 0.605753 6.225912 14.240264 40 1 0 0.568307 10.231031 12.679000 41 1 0 1.209773 9.355100 10.442823 42 1 0 4.708098 8.572127 4.959280 43 1 0 5.018706 6.896254 5.488028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058009 0.000000 3 F 5.694136 5.445228 0.000000 4 O 2.788881 4.929905 4.257554 0.000000 5 H 2.751600 4.454382 4.571233 0.969597 0.000000 6 N 6.840912 5.557603 5.613249 4.208640 4.812856 7 N 6.509103 5.362026 3.611029 4.013222 4.675111 8 N 5.311332 5.427324 3.726141 2.867395 3.658018 9 N 2.600254 7.631333 4.773280 4.194898 4.195687 10 N 9.355988 14.589355 11.587782 11.712367 11.574350 11 C 7.261048 5.414220 4.843382 4.603765 5.205689 12 C 5.577692 5.537848 4.993515 3.052240 3.780855 13 C 4.276600 5.803933 3.020242 2.349844 3.198463 14 C 3.334248 4.913676 2.871073 1.411558 1.945720 15 C 4.535421 3.621076 2.370464 2.462659 2.521073 16 C 5.035764 2.345171 3.636436 2.780199 2.496203 17 C 6.321569 1.338422 4.107833 4.167172 3.822970 18 C 7.057587 2.369216 3.641160 5.059817 4.818732 19 C 6.682857 3.588994 2.371576 4.842624 4.785286 20 C 5.548048 4.095031 1.356337 3.763505 3.870720 21 C 2.816616 5.815749 2.895279 2.390412 2.652767 22 C 1.775867 6.655050 4.210441 2.861693 2.932518 23 C 1.698710 8.383355 6.640219 4.437784 4.325117 24 C 2.560316 8.525179 6.101829 4.893030 4.815915 25 C 3.993946 9.746665 7.095415 6.350438 6.249045 26 C 4.693271 10.834259 8.451702 7.306731 7.178318 27 C 6.070584 12.005301 9.459122 8.643998 8.506426 28 C 6.772957 12.203529 9.308122 9.130241 9.004509 29 C 6.313437 11.254409 8.097634 8.389703 8.288276 30 C 5.002743 9.999718 6.901807 7.005805 6.919955 31 C 8.197622 13.510358 10.547678 10.554331 10.421090 32 H 8.304830 5.701980 5.406770 5.620927 6.162022 33 H 5.021309 5.916818 5.597824 2.749404 3.473207 34 H 4.746850 2.553783 4.532103 2.425990 2.012615 35 H 8.035095 2.609240 4.541126 6.101172 5.795306 36 H 3.762914 6.110790 2.230581 3.374113 3.616307 37 H 2.433084 9.143739 7.708506 5.212412 5.056827 38 H 4.407364 10.880371 8.841445 7.155643 7.020757 39 H 6.762776 12.870095 10.488547 9.433916 9.283970 40 H 7.146830 11.603647 8.223199 9.018039 8.927265 41 H 4.945229 9.317054 5.953641 6.564381 6.508008 42 H 4.940502 6.220635 2.363131 3.302693 4.059367 43 H 3.924350 6.693497 3.919556 2.522892 3.464667 6 7 8 9 10 6 N 0.000000 7 N 2.264248 0.000000 8 N 2.188958 1.350590 0.000000 9 N 8.022551 6.939932 6.047412 0.000000 10 N 15.583560 14.364143 13.550075 7.600828 0.000000 11 C 1.358430 1.319025 2.076497 8.014409 15.526172 12 C 1.315808 2.207652 1.349403 6.817759 14.349039 13 C 3.591797 2.422573 1.437485 4.696266 12.136003 14 C 4.344610 3.385485 2.481735 3.777659 11.367737 15 C 4.462642 3.290337 2.939547 4.643395 12.046367 16 C 4.405444 3.817280 3.527435 5.572795 12.897308 17 C 5.095123 4.438658 4.517220 6.619461 13.685526 18 C 5.820823 4.676923 5.027333 6.857134 13.647035 19 C 5.793896 4.196648 4.572790 6.125104 12.873656 20 C 5.172705 3.481981 3.577088 5.036776 12.089243 21 C 5.774272 4.600130 3.777110 2.381692 9.925931 22 C 6.755088 5.845274 4.864623 1.336134 8.896473 23 C 8.493182 7.991311 6.841968 2.305381 7.772819 24 C 8.890767 8.033413 7.023598 1.344800 6.862012 25 C 10.311625 9.336974 8.384581 2.435837 5.391156 26 C 11.314220 10.505024 9.472240 3.717705 4.830733 27 C 12.631188 11.723519 10.737617 4.856774 3.507717 28 C 13.036436 11.906641 11.039138 5.058602 2.591582 29 C 12.181494 10.893446 10.125228 4.208361 3.512680 30 C 10.812412 9.574363 8.775442 2.823761 4.834708 31 C 14.439733 13.255984 12.420266 6.456283 1.161617 32 H 2.149328 2.097236 3.118932 8.959414 16.433919 33 H 2.145932 3.234888 2.137117 6.615481 14.056411 34 H 4.189417 4.154185 3.624155 5.785277 13.142558 35 H 6.671090 5.592458 6.048329 7.758901 14.277806 36 H 6.285951 4.761125 4.196300 2.555291 9.711907 37 H 9.216618 8.893113 7.691567 3.342727 7.714721 38 H 11.162608 10.565224 9.445073 4.077542 5.631362 39 H 13.433992 12.631316 11.597195 5.822901 3.484808 40 H 12.676932 11.237128 10.576186 4.846189 3.492970 41 H 10.208472 8.822085 8.128704 2.452260 5.656995 42 H 4.199546 2.481273 2.046187 4.805462 12.010207 43 H 3.986205 3.227179 2.078098 4.594962 11.868528 11 12 13 14 15 11 C 0.000000 12 C 2.082468 0.000000 13 C 3.456827 2.521920 0.000000 14 C 4.315748 3.269858 1.545401 0.000000 15 C 4.153299 3.756169 2.558659 1.569729 0.000000 16 C 4.286764 3.917622 3.574451 2.569240 1.398216 17 C 4.772082 4.909257 4.725143 3.846299 2.407289 18 C 5.188484 5.689329 5.121803 4.376462 2.806761 19 C 5.011815 5.512420 4.424981 3.831817 2.382069 20 C 4.506390 4.640766 3.163520 2.585109 1.395538 21 C 5.668121 4.656815 2.508353 1.473882 2.429486 22 C 6.836464 5.542325 3.589942 2.570303 3.617501 23 C 8.842486 7.215847 5.662893 4.743682 5.849283 24 C 9.034310 7.635013 5.708171 4.795874 5.761841 25 C 10.393904 9.059552 7.024867 6.159868 7.030250 26 C 11.507490 10.033430 8.143229 7.301100 8.248771 27 C 12.769961 11.355063 9.377342 8.556615 9.438911 28 C 13.031946 11.794242 9.640016 8.836043 9.583354 29 C 12.064159 10.982605 8.719134 7.923015 8.560772 30 C 10.722685 9.612102 7.379581 6.550947 7.232467 31 C 14.403663 13.201985 11.011516 10.229031 10.934730 32 H 1.081739 3.126022 4.443676 5.271976 4.904153 33 H 3.143476 1.080952 2.857575 3.383115 4.153467 34 H 4.407269 3.653962 3.787685 2.789099 2.176481 35 H 5.999059 6.660584 6.199466 5.457668 3.888541 36 H 5.952838 5.271855 2.923655 2.194252 2.673696 37 H 9.673351 7.938481 6.577316 5.691362 6.810518 38 H 11.482658 9.868397 8.182680 7.352079 8.395669 39 H 13.642063 12.144090 10.258743 9.449409 10.377728 40 H 12.451485 11.521499 9.172532 8.413166 8.925478 41 H 10.009487 9.060524 6.740728 5.928484 6.482905 42 H 3.729371 3.334380 1.088931 2.173499 2.835135 43 H 4.104019 2.780008 1.094485 2.148262 3.492092 16 17 18 19 20 16 C 0.000000 17 C 1.387452 0.000000 18 C 2.429639 1.399437 0.000000 19 C 2.743138 2.359318 1.369468 0.000000 20 C 2.405360 2.756686 2.406155 1.361915 0.000000 21 C 3.550552 4.693026 4.991420 4.247047 2.987592 22 C 4.494107 5.670063 6.086215 5.455780 4.282680 23 C 6.435299 7.625494 8.219167 7.754878 6.657136 24 C 6.541726 7.629765 7.992180 7.365074 6.296910 25 C 7.842433 8.841070 9.080281 8.396158 7.401386 26 C 8.975422 10.009169 10.339720 9.720705 8.719194 27 C 10.195876 11.166536 11.404236 10.744475 9.796715 28 C 10.424684 11.294209 11.360670 10.614249 9.743905 29 C 9.471543 10.277837 10.231169 9.418633 8.587275 30 C 8.147280 9.011745 9.035610 8.238764 7.340955 31 C 11.782455 12.603594 12.607227 11.843647 11.023942 32 H 4.942287 5.162733 5.428186 5.329281 5.059586 33 H 4.245123 5.379095 6.307358 6.180899 5.229827 34 H 1.083924 2.126533 3.395482 3.824984 3.402055 35 H 3.400029 2.152936 1.088836 2.171049 3.402334 36 H 3.953103 4.879577 4.867254 3.894829 2.682287 37 H 7.289484 8.482029 9.154481 8.762395 7.684585 38 H 9.029004 10.131006 10.600115 10.064080 9.022700 39 H 11.085615 12.080079 12.377256 11.757232 10.799373 40 H 9.880255 10.588464 10.400436 9.529487 8.785863 41 H 7.467324 8.264738 8.176445 7.310592 6.448353 42 H 4.054867 5.022467 5.122019 4.185709 2.931299 43 H 4.437869 5.680605 6.164096 5.477739 4.180304 21 22 23 24 25 21 C 0.000000 22 C 1.387412 0.000000 23 C 3.807344 2.435063 0.000000 24 C 3.538659 2.227174 1.393254 0.000000 25 C 4.809465 3.603338 2.547932 1.471130 0.000000 26 C 6.032809 4.735537 3.024431 2.510014 1.400539 27 C 7.226463 5.989300 4.408095 3.778925 2.422065 28 C 7.417001 6.330832 5.219831 4.270455 2.799578 29 C 6.463987 5.538188 4.962881 3.756636 2.421295 30 C 5.099622 4.153649 3.785446 2.477541 1.400984 31 C 8.795174 7.744202 6.624974 5.700400 4.229543 32 H 6.592808 7.813077 9.877362 10.023352 11.362212 33 H 4.674777 5.313357 6.674903 7.266978 8.713925 34 H 3.879400 4.603695 6.251605 6.587739 7.956046 35 H 6.013561 7.062642 9.138668 8.876495 9.898862 36 H 1.084900 2.090003 4.469538 3.876355 4.923813 37 H 4.854454 3.498311 1.081675 2.229529 2.937426 38 H 6.220065 4.854701 2.721783 2.746216 2.164448 39 H 8.166223 6.883185 5.067471 4.657343 3.406984 40 H 6.941217 6.177502 5.908135 4.625726 3.406375 41 H 4.457784 3.752528 4.051498 2.661675 2.145179 42 H 2.710623 3.915230 6.136015 5.943224 7.133887 43 H 2.788495 3.516790 5.262185 5.431566 6.745769 26 27 28 29 30 26 C 0.000000 27 C 1.385311 0.000000 28 C 2.411159 1.400740 0.000000 29 C 2.786130 2.423424 1.400861 0.000000 30 C 2.413220 2.787799 2.412125 1.385189 0.000000 31 C 3.718000 2.451535 1.429966 2.454435 3.720442 32 H 12.507963 13.753060 13.964914 12.952801 11.626499 33 H 9.575162 10.926363 11.482239 10.779925 9.408825 34 H 8.976320 10.253960 10.623558 9.782322 8.436232 35 H 11.154670 12.170154 12.069677 10.922928 9.785229 36 H 6.253382 7.319401 7.304639 6.205800 4.910451 37 H 2.895056 4.228093 5.273852 5.301582 4.309708 38 H 1.085831 2.131428 3.388033 3.871833 3.404124 39 H 2.149571 1.085163 2.155196 3.405300 3.872937 40 H 3.871387 3.405158 2.155028 1.085279 2.149092 41 H 3.391303 3.872388 3.400123 2.149978 1.084690 42 H 8.334219 9.482200 9.596231 8.576547 7.292483 43 H 7.752578 9.003123 9.367618 8.556384 7.231758 31 32 33 34 35 31 C 0.000000 32 H 15.321921 0.000000 33 H 12.901668 4.158384 0.000000 34 H 12.009514 5.139373 3.752686 0.000000 35 H 13.270494 6.092769 7.297771 4.270173 0.000000 36 H 8.619309 6.781615 5.459296 4.518316 5.833063 37 H 6.606824 10.723965 7.292288 6.997419 10.057180 38 H 4.581111 12.514460 9.305642 8.900128 11.447160 39 H 2.669479 14.644843 11.649883 11.076558 13.145048 40 H 2.673592 13.288636 11.406355 10.292023 11.031246 41 H 4.601511 10.867160 8.968071 7.869255 8.912673 42 H 10.917778 4.569757 3.840070 4.503718 6.160874 43 H 10.742047 5.131098 2.781528 4.467605 7.248395 36 37 38 39 40 36 H 0.000000 37 H 5.548484 0.000000 38 H 6.612715 2.228693 0.000000 39 H 8.323888 4.676843 2.456931 0.000000 40 H 6.525348 6.326369 4.957050 4.298828 0.000000 41 H 4.092264 4.785946 4.295903 4.957541 2.485804 42 H 2.703872 7.113654 8.502022 10.414923 8.915375 43 H 3.346273 6.096336 7.706330 9.824721 9.090482 41 42 43 41 H 0.000000 42 H 6.551379 0.000000 43 H 6.715943 1.784545 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194645 0.0583159 0.0552599 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.1721381104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2622 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3198 994. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1753.09864132 A.U. after 18 cycles NFock= 18 Conv=0.94D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11240 -24.79994 -24.79975 -19.27147 -14.49880 Alpha occ. eigenvalues -- -14.43588 -14.42983 -14.41316 -14.39795 -10.35082 Alpha occ. eigenvalues -- -10.33865 -10.32787 -10.32147 -10.31596 -10.31258 Alpha occ. eigenvalues -- -10.30527 -10.30194 -10.30010 -10.29712 -10.29257 Alpha occ. eigenvalues -- -10.28432 -10.28416 -10.28089 -10.27367 -10.27268 Alpha occ. eigenvalues -- -10.26931 -10.26429 -10.25536 -10.24934 -10.22940 Alpha occ. eigenvalues -- -8.07961 -6.01643 -6.01277 -6.01064 -1.26066 Alpha occ. eigenvalues -- -1.25551 -1.12270 -1.10428 -1.03043 -0.94722 Alpha occ. eigenvalues -- -0.94423 -0.91647 -0.90175 -0.87986 -0.86307 Alpha occ. eigenvalues -- -0.86016 -0.83434 -0.80082 -0.79923 -0.77546 Alpha occ. eigenvalues -- -0.76869 -0.74472 -0.69538 -0.68298 -0.65749 Alpha occ. eigenvalues -- -0.65591 -0.64120 -0.63475 -0.62404 -0.61501 Alpha occ. eigenvalues -- -0.59828 -0.58759 -0.57275 -0.56499 -0.55794 Alpha occ. eigenvalues -- -0.54724 -0.53756 -0.52322 -0.51864 -0.51155 Alpha occ. eigenvalues -- -0.49660 -0.48957 -0.48641 -0.47986 -0.47598 Alpha occ. eigenvalues -- -0.46927 -0.46221 -0.45849 -0.45319 -0.45273 Alpha occ. eigenvalues -- -0.44408 -0.44155 -0.43422 -0.43074 -0.42766 Alpha occ. eigenvalues -- -0.42317 -0.40430 -0.40252 -0.39257 -0.38736 Alpha occ. eigenvalues -- -0.38503 -0.38101 -0.37761 -0.36611 -0.35566 Alpha occ. eigenvalues -- -0.35059 -0.33791 -0.33376 -0.32742 -0.32095 Alpha occ. eigenvalues -- -0.30961 -0.30034 -0.29170 -0.28352 -0.27359 Alpha occ. eigenvalues -- -0.26816 -0.24883 -0.19437 Alpha virt. eigenvalues -- -0.15501 -0.07297 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0.57023 0.57844 0.58210 0.58416 Alpha virt. eigenvalues -- 0.59218 0.59515 0.59848 0.60178 0.60589 Alpha virt. eigenvalues -- 0.61044 0.61876 0.62447 0.62982 0.63159 Alpha virt. eigenvalues -- 0.64466 0.64962 0.65593 0.66034 0.66243 Alpha virt. eigenvalues -- 0.66789 0.67356 0.67419 0.68022 0.68945 Alpha virt. eigenvalues -- 0.70886 0.71127 0.71398 0.72086 0.72907 Alpha virt. eigenvalues -- 0.73004 0.73668 0.74462 0.75352 0.76373 Alpha virt. eigenvalues -- 0.76645 0.77612 0.77975 0.78379 0.79137 Alpha virt. eigenvalues -- 0.79283 0.79766 0.80351 0.80630 0.81129 Alpha virt. eigenvalues -- 0.82705 0.83007 0.83300 0.83940 0.84070 Alpha virt. eigenvalues -- 0.84726 0.85181 0.86532 0.86662 0.87156 Alpha virt. eigenvalues -- 0.87515 0.88296 0.88680 0.89204 0.89616 Alpha virt. eigenvalues -- 0.90409 0.90861 0.91330 0.91981 0.93048 Alpha virt. eigenvalues -- 0.93567 0.94644 0.94985 0.95729 0.97010 Alpha virt. eigenvalues -- 0.97553 0.98773 0.99575 1.00134 1.01325 Alpha virt. eigenvalues -- 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0.000000 -0.000000 -0.000000 -0.000702 0.000155 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017453 4 O 0.000000 0.000000 0.004303 0.007923 -0.000000 0.002694 5 H 0.000000 0.000000 -0.000157 0.000420 -0.000000 -0.000032 6 N 0.000000 -0.041298 -0.029820 0.000015 0.000000 -0.000000 7 N 0.000000 -0.047888 0.002959 -0.000050 -0.000000 -0.000008 8 N 0.000000 0.005420 -0.041308 0.000143 -0.000000 0.000030 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001126 10 N 0.895578 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405285 0.005634 -0.000012 0.000000 -0.000000 12 C 0.000000 0.006074 0.392072 0.000737 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.002015 -0.000759 0.000001 -0.001401 14 C 0.000000 0.000003 -0.000278 -0.008961 0.000013 -0.023681 15 C -0.000000 0.000003 0.000099 -0.042561 0.000494 -0.009017 16 C 0.000000 0.000005 0.000050 0.360553 0.005095 -0.000220 17 C 0.000000 0.000002 0.000000 -0.016621 -0.043857 0.000009 18 C -0.000000 0.000000 0.000000 0.006038 0.368131 -0.000015 19 C -0.000000 0.000000 0.000000 0.000074 -0.030714 0.000185 20 C 0.000000 -0.000000 -0.000005 0.003266 0.002741 -0.000069 21 C -0.000000 -0.000000 0.000038 0.000599 0.000003 0.350473 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.027026 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000048 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000429 25 C 0.001070 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005038 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040629 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.248101 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040665 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004624 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.654156 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506110 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.472663 0.000072 0.000000 -0.000001 34 H -0.000000 0.000000 0.000072 0.526485 -0.000131 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000131 0.540278 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.470668 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000193 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005073 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005242 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000171 -0.000000 -0.000000 0.000000 -0.000000 0.000082 42 H 0.000000 -0.000021 -0.000090 -0.000000 -0.000000 0.000482 43 H 0.000000 0.000005 0.001012 -0.000007 -0.000000 0.000116 37 38 39 40 41 42 1 S -0.026294 0.000000 -0.000000 -0.000000 0.000093 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012176 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002883 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000201 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000178 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004606 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029816 9 N 0.003759 0.000022 0.000001 -0.000004 0.015923 0.000002 10 N 0.000000 -0.000000 0.000525 0.000501 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000042 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003838 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375277 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029893 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005868 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000059 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000083 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001154 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000037 -0.000725 22 C 0.002462 -0.000002 -0.000000 0.000000 -0.000313 0.000155 23 C 0.361720 0.004240 0.000005 0.000001 0.000579 0.000000 24 C -0.006576 -0.009983 -0.000164 -0.000158 -0.011190 0.000000 25 C -0.004578 -0.035144 0.002605 0.002793 -0.039063 0.000000 26 C 0.002296 0.374520 -0.026701 0.000466 0.004292 0.000000 27 C 0.000069 -0.029337 0.380598 0.003796 0.000422 -0.000000 28 C 0.000001 0.003319 -0.038534 -0.039506 0.003400 0.000000 29 C 0.000001 0.000493 0.003710 0.381233 -0.031697 -0.000000 30 C -0.000167 0.004214 0.000532 -0.026919 0.378299 -0.000000 31 C 0.000000 -0.000193 -0.005073 -0.005242 -0.000171 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000082 0.000482 37 H 0.436781 0.002486 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002486 0.523326 -0.004055 0.000014 -0.000128 0.000000 39 H -0.000002 -0.004055 0.506471 -0.000128 0.000014 0.000000 40 H 0.000000 0.000014 -0.000128 0.507711 -0.003951 0.000000 41 H -0.000008 -0.000128 0.000014 -0.003951 0.506890 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485724 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016658 43 1 S 0.000956 2 F -0.000000 3 F 0.000132 4 O -0.001387 5 H -0.000293 6 N 0.000108 7 N 0.002515 8 N -0.036546 9 N -0.000022 10 N 0.000000 11 C -0.000214 12 C -0.000863 13 C 0.387875 14 C -0.040794 15 C 0.005886 16 C 0.000014 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000008 21 C -0.002434 22 C 0.001019 23 C -0.000002 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.001012 34 H -0.000007 35 H -0.000000 36 H 0.000116 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016658 43 H 0.501291 Mulliken charges: 1 1 S 0.415344 2 F -0.297402 3 F -0.306075 4 O -0.565025 5 H 0.355947 6 N -0.514691 7 N -0.283359 8 N -0.305057 9 N -0.501096 10 N -0.521783 11 C 0.186203 12 C 0.285902 13 C -0.072666 14 C 0.147093 15 C -0.023925 16 C -0.231520 17 C 0.347043 18 C -0.228330 19 C -0.173440 20 C 0.313423 21 C -0.075921 22 C 0.045559 23 C -0.361252 24 C 0.289976 25 C 0.046606 26 C -0.151906 27 C -0.115174 28 C 0.038569 29 C -0.109626 30 C -0.134872 31 C 0.283406 32 H 0.166537 33 H 0.190814 34 H 0.163595 35 H 0.157799 36 H 0.213454 37 H 0.228126 38 H 0.166209 39 H 0.180197 40 H 0.179391 41 H 0.176565 42 H 0.197073 43 H 0.198285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.415344 2 F -0.297402 3 F -0.306075 4 O -0.209077 6 N -0.514691 7 N -0.283359 8 N -0.305057 9 N -0.501096 10 N -0.521783 11 C 0.352740 12 C 0.476716 13 C 0.322693 14 C 0.147093 15 C -0.023925 16 C -0.067924 17 C 0.347043 18 C -0.070531 19 C -0.173440 20 C 0.313423 21 C 0.137534 22 C 0.045559 23 C -0.133126 24 C 0.289976 25 C 0.046606 26 C 0.014303 27 C 0.065022 28 C 0.038569 29 C 0.069765 30 C 0.041692 31 C 0.283406 Electronic spatial extent (au): = 101892.3410 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3055 Y= -8.8521 Z= 5.4564 Tot= 10.4032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5374 YY= -307.2138 ZZ= -191.3676 XY= -8.3481 XZ= 37.3194 YZ= -40.9962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.5022 YY= -80.1742 ZZ= 35.6720 XY= -8.3481 XZ= 37.3194 YZ= -40.9962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.6011 YYY= -5539.4340 ZZZ= -5240.6476 XYY= -525.8809 XXY= -1394.4646 XXZ= -1156.2574 XZZ= 54.2494 YZZ= -2367.7194 YYZ= -2055.4690 XYZ= 193.4720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7775.4616 YYYY= -79598.0206 ZZZZ= -110842.7128 XXXY= -8331.3326 XXXZ= -5414.5683 YYYX= -10167.0593 YYYZ= -37898.2546 ZZZX= -1010.2250 ZZZY= -52256.1062 XXYY= -12353.9800 XXZZ= -12497.6018 YYZZ= -36016.6613 XXYZ= -9037.4723 YYXZ= -925.9009 ZZXY= -23.2143 N-N= 2.805172138110D+03 E-N=-9.714938697383D+03 KE= 1.741001563572D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001398620 0.001551925 0.004517495 2 9 -0.001670899 -0.002634516 -0.002757793 3 9 0.002895856 0.002571104 0.002569384 4 8 -0.002817888 0.001984024 -0.000003041 5 1 0.002848869 -0.000872942 -0.000348805 6 7 0.000285852 0.001415763 -0.002218762 7 7 0.000038492 -0.001779627 -0.000303504 8 7 -0.000525013 -0.002008634 -0.001579827 9 7 -0.000544556 0.000223411 0.002434635 10 7 -0.000259065 0.000387895 0.000906356 11 6 0.000746672 0.001572859 -0.003256648 12 6 -0.001144342 0.000307991 0.005438437 13 6 0.001020225 0.000675179 0.003669832 14 6 -0.001799502 -0.004549198 -0.001415967 15 6 0.002538371 0.000692298 0.002538312 16 6 0.000619091 -0.001371037 -0.001558263 17 6 0.000824837 0.003298004 0.003054115 18 6 -0.001088857 -0.005999042 0.000047320 19 6 0.002902229 0.013177488 0.002282555 20 6 -0.006387102 -0.008458581 -0.006163552 21 6 0.000044963 0.000110425 0.001687870 22 6 0.000464235 -0.003079427 -0.001865874 23 6 0.001877843 -0.003342808 -0.005772298 24 6 0.000069562 0.005429108 -0.000798173 25 6 -0.000309697 0.000336244 0.000702612 26 6 0.000367507 -0.001880771 -0.000413215 27 6 -0.000281243 -0.000712350 0.001522666 28 6 0.000347596 -0.000676711 -0.001120349 29 6 -0.000241572 0.002172620 0.000125539 30 6 0.000027205 0.000393867 -0.000208323 31 6 0.000417653 -0.000511311 -0.001499505 32 1 0.000064821 0.000076293 -0.000055476 33 1 0.000102508 0.000558413 0.000287685 34 1 -0.000399009 0.000152770 0.000962833 35 1 0.000138943 0.000022326 -0.000566126 36 1 0.000364172 0.000215881 -0.000025927 37 1 0.000266938 -0.000133883 -0.000340564 38 1 -0.000265728 0.000595271 0.000428727 39 1 0.000178817 -0.000177713 -0.000708896 40 1 0.000164831 -0.000281486 -0.000515357 41 1 -0.000262760 0.000301270 0.000707278 42 1 0.000085669 -0.000497536 0.000324288 43 1 -0.000307902 0.000745145 -0.000711692 ------------------------------------------------------------------- Cartesian Forces: Max 0.013177488 RMS 0.002371249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007888984 RMS 0.001257078 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01111 0.01148 0.01196 Eigenvalues --- 0.01363 0.01539 0.01552 0.01558 0.01692 Eigenvalues --- 0.01692 0.01727 0.01794 0.01834 0.01957 Eigenvalues --- 0.02045 0.02078 0.02078 0.02140 0.02141 Eigenvalues --- 0.02147 0.02167 0.02181 0.02182 0.02200 Eigenvalues --- 0.02213 0.02213 0.02215 0.02255 0.02261 Eigenvalues --- 0.02273 0.02321 0.02323 0.02463 0.02472 Eigenvalues --- 0.02523 0.02557 0.04319 0.05512 0.05735 Eigenvalues --- 0.06735 0.07718 0.09454 0.12832 0.15941 Eigenvalues --- 0.15958 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16903 0.17789 0.22000 0.22001 0.22061 Eigenvalues --- 0.22967 0.23133 0.23320 0.23478 0.23663 Eigenvalues --- 0.23972 0.24000 0.24927 0.24941 0.24965 Eigenvalues --- 0.24978 0.24980 0.24985 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.26040 0.27793 0.28046 Eigenvalues --- 0.34299 0.34936 0.34947 0.35131 0.35280 Eigenvalues --- 0.35299 0.35364 0.35378 0.35409 0.35434 Eigenvalues --- 0.35524 0.35605 0.35785 0.35793 0.35880 Eigenvalues --- 0.39932 0.40994 0.41717 0.42426 0.42525 Eigenvalues --- 0.43758 0.44014 0.44678 0.45478 0.45505 Eigenvalues --- 0.46031 0.46720 0.46871 0.46910 0.47772 Eigenvalues --- 0.48155 0.49975 0.51718 0.51871 0.53459 Eigenvalues --- 0.53695 0.54100 0.54105 0.56115 0.57560 Eigenvalues --- 0.58709 0.62238 1.26741 RFO step: Lambda=-1.35446963D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03542750 RMS(Int)= 0.00052090 Iteration 2 RMS(Cart)= 0.00081728 RMS(Int)= 0.00001889 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00167 0.00000 -0.00594 -0.00594 3.34996 R2 3.21010 -0.00517 0.00000 -0.01444 -0.01444 3.19565 R3 2.52925 0.00407 0.00000 0.00706 0.00706 2.53631 R4 2.56311 0.00464 0.00000 0.00862 0.00862 2.57172 R5 1.83227 -0.00266 0.00000 -0.00496 -0.00496 1.82731 R6 2.66746 -0.00108 0.00000 -0.00245 -0.00245 2.66500 R7 2.56706 0.00019 0.00000 0.00072 0.00072 2.56778 R8 2.48652 0.00418 0.00000 0.00676 0.00676 2.49328 R9 2.55225 0.00123 0.00000 0.00190 0.00190 2.55414 R10 2.49260 0.00044 0.00000 0.00078 0.00078 2.49338 R11 2.55000 -0.00280 0.00000 -0.00531 -0.00532 2.54469 R12 2.71645 0.00147 0.00000 0.00368 0.00368 2.72013 R13 2.52493 0.00127 0.00000 0.00225 0.00226 2.52719 R14 2.54130 -0.00277 0.00000 -0.00484 -0.00484 2.53646 R15 2.19514 0.00102 0.00000 0.00080 0.00080 2.19594 R16 2.04419 0.00009 0.00000 0.00026 0.00026 2.04445 R17 2.04270 -0.00034 0.00000 -0.00094 -0.00094 2.04176 R18 2.92038 0.00015 0.00000 0.00054 0.00054 2.92092 R19 2.05778 -0.00041 0.00000 -0.00118 -0.00118 2.05661 R20 2.06828 -0.00103 0.00000 -0.00300 -0.00300 2.06528 R21 2.96636 0.00024 0.00000 0.00093 0.00093 2.96729 R22 2.78523 -0.00013 0.00000 -0.00037 -0.00037 2.78486 R23 2.64224 -0.00066 0.00000 -0.00172 -0.00174 2.64050 R24 2.63719 0.00077 0.00000 0.00173 0.00172 2.63891 R25 2.62190 -0.00025 0.00000 -0.00086 -0.00088 2.62102 R26 2.04832 -0.00020 0.00000 -0.00057 -0.00057 2.04775 R27 2.64455 0.00059 0.00000 0.00123 0.00124 2.64579 R28 2.58792 0.00522 0.00000 0.01046 0.01048 2.59840 R29 2.05760 0.00024 0.00000 0.00068 0.00068 2.05828 R30 2.57365 0.00201 0.00000 0.00412 0.00414 2.57778 R31 2.62183 -0.00201 0.00000 -0.00420 -0.00420 2.61763 R32 2.05016 0.00021 0.00000 0.00060 0.00060 2.05077 R33 2.63287 0.00377 0.00000 0.00804 0.00803 2.64090 R34 2.04407 -0.00012 0.00000 -0.00035 -0.00035 2.04372 R35 2.78003 -0.00005 0.00000 -0.00014 -0.00014 2.77989 R36 2.64663 0.00054 0.00000 0.00119 0.00118 2.64782 R37 2.64748 0.00089 0.00000 0.00193 0.00193 2.64941 R38 2.61786 -0.00039 0.00000 -0.00079 -0.00079 2.61707 R39 2.05192 -0.00067 0.00000 -0.00190 -0.00190 2.05002 R40 2.64701 0.00061 0.00000 0.00136 0.00136 2.64838 R41 2.05066 -0.00045 0.00000 -0.00128 -0.00128 2.04938 R42 2.64724 0.00058 0.00000 0.00128 0.00128 2.64852 R43 2.70224 -0.00062 0.00000 -0.00150 -0.00150 2.70074 R44 2.61763 -0.00078 0.00000 -0.00164 -0.00164 2.61599 R45 2.05088 -0.00037 0.00000 -0.00104 -0.00104 2.04984 R46 2.04977 -0.00039 0.00000 -0.00110 -0.00110 2.04867 A1 1.55260 -0.00015 0.00000 -0.00117 -0.00119 1.55140 A2 1.88778 0.00248 0.00000 0.01539 0.01539 1.90317 A3 1.78502 0.00106 0.00000 0.00609 0.00609 1.79112 A4 1.78229 0.00206 0.00000 0.00765 0.00765 1.78994 A5 1.91464 -0.00015 0.00000 -0.00145 -0.00145 1.91318 A6 2.10542 0.00143 0.00000 0.00622 0.00622 2.11163 A7 2.26193 -0.00128 0.00000 -0.00461 -0.00461 2.25732 A8 1.96088 -0.00146 0.00000 -0.00539 -0.00539 1.95550 A9 2.01551 -0.00239 0.00000 -0.00972 -0.00972 2.00579 A10 2.14816 0.00123 0.00000 0.00510 0.00510 2.15326 A11 2.11949 0.00116 0.00000 0.00463 0.00463 2.12412 A12 1.92729 -0.00058 0.00000 -0.00256 -0.00257 1.92472 A13 2.21361 0.00082 0.00000 0.00454 0.00454 2.21814 A14 2.14229 -0.00023 0.00000 -0.00197 -0.00197 2.14032 A15 1.96450 -0.00155 0.00000 -0.00695 -0.00695 1.95755 A16 1.87400 0.00069 0.00000 0.00471 0.00472 1.87872 A17 1.91244 0.00024 0.00000 -0.00096 -0.00096 1.91148 A18 1.91953 0.00040 0.00000 0.00266 0.00267 1.92219 A19 1.87984 0.00061 0.00000 0.00238 0.00237 1.88220 A20 1.91348 -0.00039 0.00000 -0.00188 -0.00188 1.91160 A21 1.83540 -0.00005 0.00000 0.00075 0.00078 1.83619 A22 1.94216 0.00015 0.00000 0.00670 0.00669 1.94885 A23 1.95232 0.00095 0.00000 0.00943 0.00943 1.96174 A24 1.92756 0.00032 0.00000 -0.00169 -0.00175 1.92581 A25 1.96063 -0.00130 0.00000 -0.01272 -0.01273 1.94790 A26 1.84794 -0.00006 0.00000 -0.00238 -0.00246 1.84548 A27 2.09101 -0.00061 0.00000 -0.00200 -0.00199 2.08902 A28 2.11577 0.00131 0.00000 0.00561 0.00561 2.12138 A29 2.07438 -0.00069 0.00000 -0.00349 -0.00350 2.07088 A30 2.08699 -0.00091 0.00000 -0.00556 -0.00563 2.08136 A31 2.12966 -0.00001 0.00000 0.00047 0.00043 2.13009 A32 2.06332 0.00095 0.00000 0.00648 0.00645 2.06976 A33 2.07167 -0.00132 0.00000 -0.00430 -0.00436 2.06731 A34 2.09142 0.00022 0.00000 0.00177 0.00172 2.09314 A35 2.11776 0.00114 0.00000 0.00377 0.00372 2.12148 A36 2.03981 0.00292 0.00000 0.01358 0.01357 2.05337 A37 2.08208 -0.00157 0.00000 -0.00687 -0.00696 2.07513 A38 2.15807 -0.00130 0.00000 -0.00518 -0.00527 2.15281 A39 2.15564 -0.00789 0.00000 -0.03022 -0.03013 2.12551 A40 2.07592 -0.00234 0.00000 -0.00947 -0.00949 2.06642 A41 2.12044 -0.00310 0.00000 -0.01249 -0.01251 2.10792 A42 2.08570 0.00546 0.00000 0.02220 0.02223 2.10793 A43 2.23133 0.00029 0.00000 0.00137 0.00135 2.23267 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-0.00255 2.09981 A63 2.08878 0.00092 0.00000 0.00506 0.00506 2.09384 A64 2.09036 0.00143 0.00000 0.00591 0.00591 2.09627 A65 2.09443 -0.00054 0.00000 -0.00225 -0.00225 2.09218 A66 2.09839 -0.00089 0.00000 -0.00366 -0.00366 2.09473 A67 2.09342 -0.00099 0.00000 -0.00431 -0.00431 2.08912 A68 2.08817 0.00099 0.00000 0.00523 0.00523 2.09340 A69 2.10159 -0.00000 0.00000 -0.00093 -0.00093 2.10067 A70 2.10650 -0.00013 0.00000 -0.00042 -0.00042 2.10608 A71 2.07281 0.00079 0.00000 0.00472 0.00472 2.07753 A72 2.10387 -0.00066 0.00000 -0.00430 -0.00430 2.09958 A73 3.13994 0.00009 0.00000 0.00467 0.00467 3.14461 A74 3.14127 0.00001 0.00000 0.00031 0.00031 3.14158 D1 -0.00311 -0.00011 0.00000 -0.00787 -0.00787 -0.01098 D2 3.09033 -0.00033 0.00000 -0.01719 -0.01723 3.07310 D3 -0.00454 0.00017 0.00000 0.01028 0.01026 0.00571 D4 3.12615 0.00012 0.00000 0.00577 0.00576 3.13191 D5 -2.90331 -0.00034 0.00000 0.00619 0.00619 -2.89712 D6 -0.81603 0.00010 0.00000 0.00818 0.00816 -0.80787 D7 1.24700 0.00074 0.00000 0.01582 0.01584 1.26285 D8 0.00335 -0.00008 0.00000 -0.00275 -0.00274 0.00061 D9 3.13754 -0.00006 0.00000 -0.00205 -0.00205 3.13549 D10 -0.00673 0.00004 0.00000 0.00174 0.00175 -0.00499 D11 3.13296 0.00015 0.00000 0.00538 0.00539 3.13836 D12 -0.00553 -0.00005 0.00000 -0.00125 -0.00126 -0.00679 D13 -3.09932 -0.00005 0.00000 -0.00419 -0.00420 -3.10352 D14 0.00134 0.00007 0.00000 0.00251 0.00250 0.00384 D15 -3.13298 0.00005 0.00000 0.00182 0.00182 -3.13117 D16 0.00817 -0.00001 0.00000 -0.00040 -0.00040 0.00777 D17 -3.13162 -0.00011 0.00000 -0.00387 -0.00386 -3.13548 D18 3.09637 0.00010 0.00000 0.00328 0.00327 3.09964 D19 -0.04342 -0.00000 0.00000 -0.00019 -0.00019 -0.04361 D20 1.77852 0.00005 0.00000 0.00285 0.00285 1.78137 D21 -0.33638 0.00004 0.00000 0.00065 0.00065 -0.33573 D22 -2.41344 -0.00002 0.00000 0.00069 0.00070 -2.41274 D23 -1.30465 -0.00001 0.00000 -0.00093 -0.00093 -1.30559 D24 2.86363 -0.00002 0.00000 -0.00314 -0.00313 2.86050 D25 0.78657 -0.00008 0.00000 -0.00309 -0.00308 0.78349 D26 0.01020 0.00003 0.00000 0.00310 0.00307 0.01328 D27 -3.08513 0.00020 0.00000 0.01186 0.01184 -3.07329 D28 -0.01407 0.00012 0.00000 0.00508 0.00506 -0.00901 D29 3.14031 0.00005 0.00000 0.00041 0.00038 3.14070 D30 1.14997 -0.00016 0.00000 -0.00607 -0.00608 1.14390 D31 -0.94699 -0.00049 0.00000 -0.01359 -0.01358 -0.96058 D32 -3.00573 0.00021 0.00000 -0.00134 -0.00135 -3.00708 D33 -3.04452 -0.00003 0.00000 -0.00284 -0.00285 -3.04736 D34 1.14170 -0.00035 0.00000 -0.01036 -0.01035 1.13135 D35 -0.91704 0.00035 0.00000 0.00189 0.00188 -0.91516 D36 -0.96003 0.00009 0.00000 -0.00216 -0.00217 -0.96220 D37 -3.05700 -0.00023 0.00000 -0.00969 -0.00967 -3.06667 D38 1.16745 0.00047 0.00000 0.00256 0.00256 1.17001 D39 -0.06868 0.00055 0.00000 0.06314 0.06314 -0.00554 D40 -3.14106 0.00053 0.00000 0.06120 0.06119 -3.07987 D41 1.96292 0.00078 0.00000 0.06710 0.06711 2.03003 D42 -1.10946 0.00076 0.00000 0.06515 0.06515 -1.04431 D43 -2.19360 -0.00065 0.00000 0.04931 0.04931 -2.14429 D44 1.01720 -0.00068 0.00000 0.04736 0.04736 1.06456 D45 0.10867 -0.00016 0.00000 0.00669 0.00667 0.11535 D46 -3.01261 -0.00040 0.00000 -0.00697 -0.00699 -3.01960 D47 -1.95082 0.00014 0.00000 0.00790 0.00793 -1.94289 D48 1.21108 -0.00010 0.00000 -0.00577 -0.00574 1.20535 D49 2.22706 0.00054 0.00000 0.01880 0.01878 2.24584 D50 -0.89422 0.00030 0.00000 0.00514 0.00512 -0.88910 D51 -3.10014 -0.00013 0.00000 -0.00721 -0.00721 -3.10735 D52 -0.04625 0.00033 0.00000 0.01204 0.01203 -0.03422 D53 -0.02612 -0.00002 0.00000 -0.00495 -0.00496 -0.03107 D54 3.02777 0.00043 0.00000 0.01430 0.01428 3.04206 D55 0.06673 -0.00003 0.00000 -0.00201 -0.00202 0.06470 D56 -3.12513 0.00012 0.00000 0.00285 0.00283 -3.12230 D57 -3.00631 -0.00006 0.00000 -0.00399 -0.00400 -3.01031 D58 0.08502 0.00010 0.00000 0.00087 0.00085 0.08587 D59 -3.13816 -0.00029 0.00000 -0.01267 -0.01262 3.13241 D60 -0.06996 0.00023 0.00000 0.00690 0.00692 -0.06305 D61 0.08781 -0.00068 0.00000 -0.03092 -0.03091 0.05690 D62 -3.12718 -0.00016 0.00000 -0.01134 -0.01138 -3.13856 D63 -3.11205 0.00048 0.00000 0.01747 0.01751 -3.09454 D64 0.11259 -0.00005 0.00000 -0.00195 -0.00193 0.11066 D65 0.10376 0.00002 0.00000 -0.00208 -0.00206 0.10170 D66 -2.95479 -0.00051 0.00000 -0.02150 -0.02150 -2.97628 D67 -0.04353 -0.00009 0.00000 -0.00288 -0.00288 -0.04641 D68 3.01105 0.00046 0.00000 0.01744 0.01746 3.02852 D69 3.03964 0.00028 0.00000 0.00872 0.00869 3.04832 D70 -0.05037 0.00008 0.00000 0.00361 0.00360 -0.04677 D71 0.08143 0.00007 0.00000 0.00253 0.00252 0.08395 D72 -3.11257 -0.00009 0.00000 -0.00731 -0.00730 -3.11987 D73 -3.08006 0.00030 0.00000 0.01590 0.01590 -3.06416 D74 0.00913 0.00013 0.00000 0.00606 0.00607 0.01520 D75 0.01157 -0.00018 0.00000 -0.01109 -0.01110 0.00047 D76 3.13950 -0.00010 0.00000 -0.00605 -0.00606 3.13344 D77 -3.11809 -0.00012 0.00000 -0.00612 -0.00612 -3.12421 D78 0.00984 -0.00004 0.00000 -0.00107 -0.00109 0.00875 D79 -3.04800 0.00000 0.00000 -0.00027 -0.00027 -3.04827 D80 0.09275 0.00000 0.00000 -0.00010 -0.00009 0.09266 D81 0.10789 -0.00008 0.00000 -0.00551 -0.00551 0.10238 D82 -3.03455 -0.00007 0.00000 -0.00533 -0.00534 -3.03988 D83 -3.13788 -0.00001 0.00000 -0.00067 -0.00067 -3.13854 D84 0.01307 -0.00005 0.00000 -0.00222 -0.00222 0.01085 D85 0.00456 -0.00002 0.00000 -0.00084 -0.00084 0.00372 D86 -3.12768 -0.00005 0.00000 -0.00239 -0.00239 -3.13008 D87 3.13804 0.00003 0.00000 0.00111 0.00111 3.13915 D88 -0.00299 0.00003 0.00000 0.00131 0.00131 -0.00168 D89 -0.00437 0.00003 0.00000 0.00128 0.00128 -0.00309 D90 3.13778 0.00003 0.00000 0.00148 0.00148 3.13926 D91 -0.00149 -0.00000 0.00000 -0.00013 -0.00013 -0.00163 D92 -3.13986 -0.00001 0.00000 -0.00057 -0.00057 -3.14043 D93 3.13092 0.00003 0.00000 0.00142 0.00141 3.13233 D94 -0.00745 0.00002 0.00000 0.00098 0.00098 -0.00647 D95 -0.00183 0.00002 0.00000 0.00069 0.00069 -0.00114 D96 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D97 3.13657 0.00002 0.00000 0.00111 0.00111 3.13768 D98 -0.00327 0.00001 0.00000 0.00046 0.00046 -0.00282 D99 0.00201 -0.00001 0.00000 -0.00026 -0.00026 0.00176 D100 -3.14033 -0.00001 0.00000 -0.00057 -0.00057 -3.14090 D101 -3.14134 0.00001 0.00000 0.00040 0.00040 -3.14094 D102 -0.00050 0.00000 0.00000 0.00009 0.00009 -0.00040 D103 0.00112 -0.00002 0.00000 -0.00074 -0.00074 0.00038 D104 -3.14105 -0.00002 0.00000 -0.00094 -0.00094 3.14120 D105 -3.13972 -0.00001 0.00000 -0.00043 -0.00043 -3.14015 D106 0.00130 -0.00001 0.00000 -0.00063 -0.00063 0.00067 Item Value Threshold Converged? Maximum Force 0.007889 0.000002 NO RMS Force 0.001257 0.000001 NO Maximum Displacement 0.182764 0.000006 NO RMS Displacement 0.035649 0.000004 NO Predicted change in Energy=-6.982153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194892 5.339257 7.728512 2 9 0 -0.373394 7.430382 1.502174 3 9 0 3.053169 10.150022 4.738520 4 8 0 2.722095 5.919872 5.035865 5 1 0 1.772867 5.738721 5.001479 6 7 0 5.133023 6.108512 1.610625 7 7 0 4.910468 8.156786 2.534407 8 7 0 4.744831 7.194861 3.469326 9 7 0 1.873930 7.712703 8.746967 10 7 0 -0.114805 9.167063 15.935096 11 6 0 5.143058 7.456598 1.440533 12 6 0 4.875439 5.982282 2.898451 13 6 0 4.418915 7.532302 4.830162 14 6 0 2.921316 7.311886 5.142826 15 6 0 2.028409 8.105182 4.123517 16 6 0 1.181111 7.408911 3.257650 17 6 0 0.426968 8.116187 2.333120 18 6 0 0.437736 9.515742 2.295922 19 6 0 1.316213 10.169426 3.127569 20 6 0 2.115394 9.493653 4.002451 21 6 0 2.563215 7.829683 6.475267 22 6 0 2.199552 7.107297 7.599836 23 6 0 1.764247 5.491766 9.356699 24 6 0 1.635913 6.831953 9.731462 25 6 0 1.263492 7.311547 11.071347 26 6 0 1.115324 6.430448 12.150689 27 6 0 0.760550 6.902323 13.403444 28 6 0 0.549368 8.274492 13.594891 29 6 0 0.698108 9.165000 12.522891 30 6 0 1.052309 8.682569 11.274634 31 6 0 0.183104 8.764985 14.886323 32 1 0 5.332113 7.934955 0.488752 33 1 0 4.776655 5.062123 3.456062 34 1 0 1.138997 6.326225 3.241644 35 1 0 -0.283007 10.030972 1.662349 36 1 0 2.575109 8.906659 6.608240 37 1 0 1.609703 4.610453 9.964176 38 1 0 1.282981 5.366125 12.024379 39 1 0 0.648391 6.215705 14.235361 40 1 0 0.534635 10.226608 12.674213 41 1 0 1.169655 9.362649 10.438565 42 1 0 4.683864 8.576664 4.983543 43 1 0 4.999091 6.904450 5.511059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.052388 0.000000 3 F 5.728888 5.441664 0.000000 4 O 2.804533 4.934639 4.253492 0.000000 5 H 2.788259 4.439965 4.600858 0.966971 0.000000 6 N 6.830293 5.663897 5.517546 4.192902 4.788035 7 N 6.503196 5.432529 3.504377 4.006252 4.666693 8 N 5.299634 5.488296 3.633944 2.858514 3.646973 9 N 2.602597 7.590599 4.837228 4.207838 4.235032 10 N 9.345310 14.539332 11.677568 11.721156 11.612959 11 C 7.260406 5.516859 4.743299 4.598804 5.195154 12 C 5.561322 5.621106 4.906789 3.034687 3.756062 13 C 4.261004 5.835419 2.954000 2.349775 3.201227 14 C 3.332376 4.911568 2.869819 1.410260 1.952886 15 C 4.546872 3.618764 2.368487 2.467622 2.536978 16 C 5.029893 2.344919 3.634730 2.784586 2.486091 17 C 6.320376 1.342155 4.101142 4.170879 3.818891 18 C 7.074154 2.374173 3.634430 5.065162 4.834098 19 C 6.728394 3.605420 2.369083 4.865882 4.832310 20 C 5.581116 4.086874 1.360896 3.769342 3.900627 21 C 2.812207 5.789194 2.939442 2.396769 2.677466 22 C 1.772723 6.626155 4.263093 2.873496 2.967579 23 C 1.691067 8.367873 6.684926 4.446386 4.362224 24 C 2.559768 8.492150 6.160168 4.905132 4.856610 25 C 3.991488 9.708892 7.166909 6.363279 6.290989 26 C 4.681006 10.798473 8.516497 7.311848 7.212632 27 C 6.058496 11.966825 9.533340 8.650391 8.542352 28 C 6.762970 12.157212 9.392653 9.139032 9.042888 29 C 6.313696 11.207731 8.192254 8.407315 8.334635 30 C 5.005818 9.954977 6.991255 7.024451 6.966916 31 C 8.186401 13.462031 10.636423 10.562796 10.459243 32 H 8.306259 5.816737 5.306659 5.616849 6.152754 33 H 4.999613 5.995777 5.522845 2.729968 3.445118 34 H 4.713916 2.555826 4.530575 2.427045 1.960604 35 H 8.059188 2.607086 4.539501 6.108387 5.813762 36 H 3.758448 6.078238 2.295724 3.378589 3.641580 37 H 2.423178 9.137294 7.750993 5.219219 5.091952 38 H 4.391672 10.849955 8.893985 7.156607 7.049819 39 H 6.745288 12.831739 10.557073 9.434961 9.314319 40 H 7.148610 11.552396 8.326110 9.037551 8.974698 41 H 4.958143 9.272202 6.054593 6.591809 6.561907 42 H 4.920431 6.245779 2.279179 3.303002 4.065483 43 H 3.902622 6.723940 3.862275 2.525849 3.468014 6 7 8 9 10 6 N 0.000000 7 N 2.257948 0.000000 8 N 2.187605 1.351595 0.000000 9 N 8.007651 6.929190 6.030234 0.000000 10 N 15.559077 14.347561 13.524092 7.598647 0.000000 11 C 1.358812 1.319440 2.084009 8.008543 15.513322 12 C 1.319386 2.205045 1.346590 6.797687 14.317803 13 C 3.592011 2.429423 1.439431 4.674489 12.105644 14 C 4.337764 3.387393 2.477802 3.774586 11.363662 15 C 4.465416 3.291534 2.938639 4.642649 12.051322 16 C 4.474521 3.871757 3.576413 5.541199 12.864219 17 C 5.167176 4.488199 4.558919 6.587407 13.653264 18 C 5.841624 4.680701 5.031345 6.850517 13.654814 19 C 5.775827 4.161878 4.551951 6.158260 12.926148 20 C 5.126997 3.428528 3.533073 5.073511 12.143659 21 C 5.764641 4.598584 3.768041 2.376850 9.922134 22 C 6.743402 5.840297 4.852549 1.337331 8.892437 23 C 8.469397 7.971493 6.815099 2.305724 7.766206 24 C 8.871367 8.017201 7.000817 1.342239 6.855860 25 C 10.292027 9.321706 8.362061 2.436453 5.385044 26 C 11.284435 10.481232 9.440535 3.715506 4.829494 27 C 12.602350 11.701772 10.707324 4.855833 3.507784 28 C 13.012455 11.889800 11.013382 5.056920 2.591210 29 C 12.169147 10.887162 10.110611 4.212996 3.507702 30 C 10.801437 9.568354 8.761896 2.829276 4.828747 31 C 14.415363 13.239626 12.394453 6.454292 1.162042 32 H 2.152703 2.100404 3.126733 8.955810 16.424876 33 H 2.151177 3.231763 2.133017 6.591286 14.017960 34 H 4.319706 4.251485 3.715966 5.724598 13.067750 35 H 6.687432 5.589744 6.048789 7.760061 14.299858 36 H 6.272854 4.755242 4.182192 2.547809 9.710494 37 H 9.189111 8.869780 7.661023 3.342958 7.706394 38 H 11.127454 10.535940 9.408380 4.073951 5.629799 39 H 13.398036 12.603389 11.560583 5.819400 3.490283 40 H 12.669131 11.236003 10.566324 4.851464 3.489665 41 H 10.209320 8.827429 8.127206 2.465731 5.648004 42 H 4.203581 2.495178 2.050841 4.775512 11.971312 43 H 3.983070 3.230582 2.077899 4.570667 11.829281 11 12 13 14 15 11 C 0.000000 12 C 2.090635 0.000000 13 C 3.466944 2.518429 0.000000 14 C 4.320191 3.259396 1.545685 0.000000 15 C 4.161742 3.756737 2.557744 1.570220 0.000000 16 C 4.359038 3.976475 3.601582 2.567414 1.397295 17 C 4.844922 4.966089 4.744658 3.842280 2.402136 18 C 5.206901 5.704524 5.119198 4.373787 2.803574 19 C 4.985004 5.500251 4.413616 3.847487 2.400050 20 C 4.458673 4.600695 3.136592 2.590381 1.396451 21 C 5.669509 4.642508 2.497685 1.473686 2.427477 22 C 6.835441 5.525310 3.574534 2.568988 3.620754 23 C 8.828511 7.185338 5.630327 4.733748 5.855417 24 C 9.023844 7.609633 5.679643 4.789382 5.764045 25 C 10.383865 9.033788 6.996986 6.155952 7.034721 26 C 11.488388 9.997160 8.106658 7.290314 8.250693 27 C 12.752445 11.319614 9.342467 8.548361 9.443060 28 C 13.019192 11.763628 9.609616 8.831203 9.587656 29 C 12.062126 10.964016 8.699896 7.927298 8.569854 30 C 10.721323 9.595223 7.361275 6.555229 7.240484 31 C 14.391049 13.170820 10.981256 10.224727 10.939766 32 H 1.081875 3.134986 4.454649 5.278310 4.914769 33 H 3.151209 1.080453 2.849195 3.368811 4.154342 34 H 4.533679 3.767901 3.838732 2.786159 2.175647 35 H 6.009891 6.673036 6.195681 5.456632 3.886986 36 H 5.949978 5.254144 2.906895 2.193308 2.667414 37 H 9.655963 7.903886 6.541175 5.680095 6.819218 38 H 11.458101 9.826900 8.141448 7.336614 8.395339 39 H 13.617983 12.101568 10.218026 9.436207 10.379015 40 H 12.454160 11.507494 9.158388 8.421024 8.935671 41 H 10.019258 9.056105 6.735135 5.942962 6.496038 42 H 3.744106 3.333936 1.088309 2.175227 2.830792 43 H 4.110326 2.773338 1.092897 2.149127 3.491702 16 17 18 19 20 16 C 0.000000 17 C 1.386985 0.000000 18 C 2.432337 1.400091 0.000000 19 C 2.766879 2.374384 1.375013 0.000000 20 C 2.402865 2.744970 2.393170 1.364104 0.000000 21 C 3.527084 4.669370 4.982708 4.270421 3.013994 22 C 4.470210 5.647850 6.085730 5.491639 4.317749 23 C 6.419804 7.616203 8.234475 7.802775 6.693756 24 C 6.515364 7.605674 7.995349 7.406237 6.335307 25 C 7.814738 8.814977 9.085617 8.442385 7.446919 26 C 8.946946 9.984999 10.348651 9.769186 8.762256 27 C 10.167135 11.141670 11.415394 10.797052 9.845266 28 C 10.392636 11.263548 11.367491 10.665067 9.795595 29 C 9.442555 10.247193 10.236294 9.469055 8.643761 30 C 8.118548 8.981231 9.038204 8.285835 7.394095 31 C 11.749935 12.572323 12.615334 11.896415 11.078057 32 H 5.017403 5.243566 5.451576 5.299402 5.012276 33 H 4.298223 5.432134 6.325098 6.177954 5.198010 34 H 1.083623 2.129874 3.399879 3.848976 3.400702 35 H 3.400564 2.149512 1.089196 2.173372 3.393688 36 H 3.925931 4.849331 4.851333 3.910815 2.710357 37 H 7.279598 8.480686 9.178098 8.816321 7.722921 38 H 9.002160 10.110198 10.610213 10.110689 9.059841 39 H 11.055210 12.055048 12.388899 11.809358 10.844790 40 H 9.850330 10.554794 10.403059 9.578755 8.845082 41 H 7.441959 8.234287 8.176905 7.356835 6.506546 42 H 4.075737 5.035668 5.112219 4.162043 2.898353 43 H 4.461985 5.698413 6.161324 5.468518 4.158795 21 22 23 24 25 21 C 0.000000 22 C 1.385188 0.000000 23 C 3.795636 2.426107 0.000000 24 C 3.529612 2.222011 1.397505 0.000000 25 C 4.804341 3.601293 2.549975 1.471053 0.000000 26 C 6.022014 4.726937 3.018047 2.506965 1.401166 27 C 7.218673 5.982860 4.401503 3.775535 2.420556 28 C 7.412319 6.326621 5.213614 4.264689 2.793834 29 C 6.468033 5.543009 4.965287 3.756948 2.421143 30 C 5.103349 4.159541 3.790323 2.479264 1.402008 31 C 8.791221 7.739953 6.617455 5.693843 4.223004 32 H 6.596685 7.814440 9.866069 10.015299 11.354895 33 H 4.655567 5.291036 6.639029 7.237210 8.683017 34 H 3.839935 4.552877 6.203318 6.528432 7.892439 35 H 6.009229 7.068573 9.165078 8.889688 9.915451 36 H 1.085219 2.088542 4.457916 3.865360 4.917727 37 H 4.842015 3.488876 1.081492 2.233809 2.939659 38 H 6.204898 4.842351 2.713655 2.744208 2.166406 39 H 8.154172 6.872498 5.056735 4.651888 3.404439 40 H 6.948908 6.184768 5.910717 4.625611 3.405583 41 H 4.472105 3.769042 4.062968 2.668672 2.148544 42 H 2.698217 3.895617 6.096331 5.905655 7.096536 43 H 2.778353 3.498793 5.220042 5.397039 6.710978 26 27 28 29 30 26 C 0.000000 27 C 1.384893 0.000000 28 C 2.409673 1.401462 0.000000 29 C 2.791125 2.428781 1.401539 0.000000 30 C 2.417331 2.790382 2.408956 1.384321 0.000000 31 C 3.715211 2.449874 1.429171 2.451744 3.715724 32 H 12.491822 13.738806 13.955673 12.954054 11.628022 33 H 9.532796 10.884202 11.444873 10.755256 9.386610 34 H 8.909685 10.185151 10.551451 9.715687 8.371905 35 H 11.176957 12.195522 12.089814 10.939098 9.797820 36 H 6.243502 7.313329 7.301818 6.210714 4.913692 37 H 2.887496 4.219277 5.266078 5.303011 4.313944 38 H 1.084826 2.129474 3.385748 3.875828 3.407950 39 H 2.147091 1.084486 2.158381 3.410772 3.874851 40 H 3.875836 3.410819 2.158384 1.084727 2.147293 41 H 3.395898 3.874414 3.395767 2.146122 1.084108 42 H 8.289071 9.438779 9.557232 8.548343 7.264794 43 H 7.706685 8.958514 9.328739 8.530787 7.208161 31 32 33 34 35 31 C 0.000000 32 H 15.313108 0.000000 33 H 12.863233 4.167328 0.000000 34 H 11.935653 5.267698 3.857004 0.000000 35 H 13.292609 6.107388 7.314851 4.270998 0.000000 36 H 8.617912 6.781844 5.437231 4.478284 5.821920 37 H 6.597185 10.709449 7.251837 6.953982 10.093795 38 H 4.577412 12.492600 9.258198 8.836230 11.471041 39 H 2.671904 14.624033 11.600284 11.005213 13.172106 40 H 2.674573 13.294846 11.385998 10.225048 11.043910 41 H 4.594892 10.879483 8.958812 7.811304 8.920697 42 H 10.879217 4.586411 3.833250 4.545852 6.149403 43 H 10.702845 5.137745 2.768874 4.514965 7.244879 36 37 38 39 40 36 H 0.000000 37 H 5.536397 0.000000 38 H 6.598449 2.218609 0.000000 39 H 8.314231 4.663043 2.452128 0.000000 40 H 6.534664 6.327817 4.960504 4.305515 0.000000 41 H 4.105437 4.796045 4.301146 4.958894 2.479476 42 H 2.682421 7.070219 8.452629 10.366065 8.892965 43 H 3.329914 6.048191 7.655015 9.773249 9.070770 41 42 43 41 H 0.000000 42 H 6.536414 0.000000 43 H 6.707282 1.781556 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3164994 0.0583965 0.0553331 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.0066530277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.041350 0.016408 -0.009293 Rot= 0.999999 -0.000221 -0.000097 0.001413 Ang= -0.16 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1775 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2510 1722. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09935465 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000154875 0.001511872 0.001934500 2 9 -0.001260592 -0.000878705 -0.000945832 3 9 0.001342380 0.001561389 0.002493272 4 8 -0.000043713 0.002046399 0.001149033 5 1 0.000647585 -0.000016251 0.000219587 6 7 0.000452496 -0.001029176 -0.001018491 7 7 0.000150372 0.001417297 0.001021447 8 7 0.000214241 0.000340452 -0.002599606 9 7 -0.000592673 -0.001000580 0.002185595 10 7 -0.000009943 -0.000113916 0.000071368 11 6 -0.000630785 -0.001486812 0.002115377 12 6 0.000006444 0.000676476 0.000106174 13 6 0.000870217 0.000158991 0.001200392 14 6 -0.001100328 -0.002156861 -0.002531259 15 6 0.002221012 0.000171078 0.002346012 16 6 -0.000327989 -0.000184682 -0.000447922 17 6 0.001081922 0.002514135 0.000625663 18 6 -0.000420228 -0.005074295 -0.000009486 19 6 0.001471838 0.007325656 0.000685316 20 6 -0.004379315 -0.005683469 -0.002791586 21 6 -0.000114692 0.000150964 0.000408516 22 6 0.000294045 -0.001089873 -0.002439995 23 6 0.000165593 -0.002055885 -0.002748529 24 6 0.000311740 0.003432245 0.000190690 25 6 -0.000113533 -0.000035309 0.000310594 26 6 0.000145489 -0.000206439 -0.000571412 27 6 -0.000174303 0.000473275 0.000552776 28 6 0.000150242 -0.000655744 -0.000356905 29 6 -0.000161101 0.000298634 0.000446387 30 6 0.000238692 -0.000617761 -0.000495274 31 6 -0.000037557 0.000371388 0.000087788 32 1 -0.000096666 -0.000051862 0.000203470 33 1 0.000008179 0.000005170 -0.000203366 34 1 -0.000507320 0.000191680 -0.000295124 35 1 -0.000070097 -0.000045793 -0.000205495 36 1 0.000318927 0.000390789 -0.000362348 37 1 0.000034467 -0.000026708 0.000074532 38 1 -0.000054024 0.000082278 0.000060397 39 1 0.000005520 0.000037291 -0.000041699 40 1 0.000019061 -0.000098276 -0.000018823 41 1 -0.000026313 0.000079176 0.000015257 42 1 0.000019592 -0.000545796 -0.000165891 43 1 0.000105991 -0.000182441 -0.000255101 ------------------------------------------------------------------- Cartesian Forces: Max 0.007325656 RMS 0.001424451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004251132 RMS 0.000737437 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.13D-04 DEPred=-6.98D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2900D-01 Trust test= 1.02D+00 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00378 0.01119 0.01147 0.01196 Eigenvalues --- 0.01337 0.01541 0.01553 0.01608 0.01692 Eigenvalues --- 0.01699 0.01718 0.01795 0.01833 0.01942 Eigenvalues --- 0.02002 0.02056 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02162 0.02181 0.02181 0.02187 Eigenvalues --- 0.02212 0.02215 0.02227 0.02247 0.02257 Eigenvalues --- 0.02260 0.02320 0.02429 0.02465 0.02483 Eigenvalues --- 0.02530 0.02575 0.04324 0.05489 0.05569 Eigenvalues --- 0.06577 0.07700 0.09390 0.12384 0.12863 Eigenvalues --- 0.15976 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16096 Eigenvalues --- 0.16535 0.17247 0.18474 0.22002 0.22023 Eigenvalues --- 0.22106 0.22971 0.23467 0.23563 0.23664 Eigenvalues --- 0.23823 0.24075 0.24552 0.24954 0.24965 Eigenvalues --- 0.24970 0.24980 0.24986 0.24999 0.24999 Eigenvalues --- 0.25000 0.26007 0.27582 0.27803 0.28716 Eigenvalues --- 0.34240 0.34389 0.34947 0.34971 0.35288 Eigenvalues --- 0.35308 0.35363 0.35379 0.35417 0.35447 Eigenvalues --- 0.35525 0.35606 0.35791 0.35802 0.35878 Eigenvalues --- 0.39858 0.41018 0.41698 0.42451 0.42548 Eigenvalues --- 0.43001 0.44090 0.44391 0.45497 0.45576 Eigenvalues --- 0.46477 0.46698 0.46765 0.47005 0.47575 Eigenvalues --- 0.48314 0.48810 0.51703 0.52007 0.52626 Eigenvalues --- 0.53591 0.54063 0.54167 0.55883 0.57293 Eigenvalues --- 0.59540 0.63062 1.26746 RFO step: Lambda=-2.07846410D-03 EMin= 2.29586464D-03 Quartic linear search produced a step of 0.05024. Iteration 1 RMS(Cart)= 0.10219253 RMS(Int)= 0.00571986 Iteration 2 RMS(Cart)= 0.01002228 RMS(Int)= 0.00009419 Iteration 3 RMS(Cart)= 0.00008688 RMS(Int)= 0.00008355 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34996 -0.00120 -0.00030 -0.01404 -0.01434 3.33562 R2 3.19565 -0.00187 -0.00073 -0.02860 -0.02934 3.16631 R3 2.53631 0.00178 0.00035 0.01456 0.01492 2.55122 R4 2.57172 0.00303 0.00043 0.01985 0.02028 2.59200 R5 1.82731 -0.00064 -0.00025 -0.00915 -0.00939 1.81791 R6 2.66500 -0.00219 -0.00012 -0.00944 -0.00957 2.65544 R7 2.56778 -0.00013 0.00004 0.00090 0.00093 2.56871 R8 2.49328 -0.00064 0.00034 0.00953 0.00987 2.50315 R9 2.55414 -0.00137 0.00010 0.00016 0.00026 2.55440 R10 2.49338 0.00019 0.00004 0.00158 0.00162 2.49500 R11 2.54469 0.00005 -0.00027 -0.00827 -0.00854 2.53615 R12 2.72013 0.00041 0.00018 0.00691 0.00709 2.72722 R13 2.52719 0.00159 0.00011 0.00669 0.00682 2.53401 R14 2.53646 -0.00129 -0.00024 -0.01013 -0.01036 2.52610 R15 2.19594 0.00003 0.00004 0.00129 0.00133 2.19727 R16 2.04445 -0.00022 0.00001 -0.00028 -0.00027 2.04418 R17 2.04176 -0.00011 -0.00005 -0.00182 -0.00187 2.03990 R18 2.92092 0.00089 0.00003 0.00438 0.00441 2.92533 R19 2.05661 -0.00054 -0.00006 -0.00358 -0.00364 2.05297 R20 2.06528 0.00000 -0.00015 -0.00470 -0.00485 2.06043 R21 2.96729 -0.00052 0.00005 -0.00076 -0.00071 2.96658 R22 2.78486 -0.00036 -0.00002 -0.00173 -0.00175 2.78311 R23 2.64050 0.00060 -0.00009 -0.00143 -0.00161 2.63890 R24 2.63891 -0.00054 0.00009 0.00150 0.00167 2.64058 R25 2.62102 -0.00022 -0.00004 -0.00211 -0.00232 2.61870 R26 2.04775 -0.00017 -0.00003 -0.00142 -0.00145 2.04630 R27 2.64579 -0.00152 0.00006 -0.00183 -0.00184 2.64395 R28 2.59840 0.00277 0.00053 0.02267 0.02329 2.62168 R29 2.05828 0.00014 0.00003 0.00152 0.00156 2.05984 R30 2.57778 0.00157 0.00021 0.01002 0.01039 2.58817 R31 2.61763 -0.00081 -0.00021 -0.00850 -0.00871 2.60892 R32 2.05077 0.00035 0.00003 0.00204 0.00207 2.05284 R33 2.64090 0.00192 0.00040 0.01717 0.01757 2.65847 R34 2.04372 0.00006 -0.00002 -0.00036 -0.00038 2.04335 R35 2.77989 -0.00007 -0.00001 -0.00044 -0.00044 2.77944 R36 2.64782 -0.00007 0.00006 0.00170 0.00175 2.64957 R37 2.64941 -0.00040 0.00010 0.00205 0.00214 2.65155 R38 2.61707 0.00047 -0.00004 -0.00015 -0.00019 2.61688 R39 2.05002 -0.00010 -0.00010 -0.00329 -0.00338 2.04664 R40 2.64838 -0.00038 0.00007 0.00122 0.00129 2.64967 R41 2.04938 -0.00006 -0.00006 -0.00218 -0.00225 2.04713 R42 2.64852 -0.00008 0.00006 0.00183 0.00189 2.65042 R43 2.70074 0.00024 -0.00008 -0.00170 -0.00177 2.69897 R44 2.61599 0.00036 -0.00008 -0.00175 -0.00183 2.61416 R45 2.04984 -0.00010 -0.00005 -0.00196 -0.00201 2.04783 R46 2.04867 0.00003 -0.00006 -0.00162 -0.00167 2.04700 A1 1.55140 0.00058 -0.00006 0.00032 0.00025 1.55165 A2 1.90317 0.00023 0.00077 0.02554 0.02631 1.92948 A3 1.79112 -0.00151 0.00031 0.00264 0.00294 1.79406 A4 1.78994 -0.00165 0.00038 0.00420 0.00459 1.79453 A5 1.91318 0.00097 -0.00007 0.00177 0.00169 1.91487 A6 2.11163 -0.00020 0.00031 0.00904 0.00933 2.12097 A7 2.25732 -0.00076 -0.00023 -0.01038 -0.01063 2.24668 A8 1.95550 0.00018 -0.00027 -0.00721 -0.00745 1.94805 A9 2.00579 0.00182 -0.00049 -0.00623 -0.00671 1.99907 A10 2.15326 -0.00086 0.00026 0.00383 0.00408 2.15734 A11 2.12412 -0.00096 0.00023 0.00238 0.00261 2.12673 A12 1.92472 0.00037 -0.00013 -0.00236 -0.00249 1.92223 A13 2.21814 -0.00036 0.00023 0.00506 0.00528 2.22343 A14 2.14032 -0.00001 -0.00010 -0.00271 -0.00282 2.13750 A15 1.95755 -0.00002 -0.00035 -0.01121 -0.01156 1.94599 A16 1.87872 -0.00003 0.00024 0.00785 0.00812 1.88684 A17 1.91148 -0.00025 -0.00005 -0.00569 -0.00576 1.90572 A18 1.92219 0.00019 0.00013 0.00730 0.00745 1.92964 A19 1.88220 0.00008 0.00012 0.00369 0.00374 1.88594 A20 1.91160 0.00002 -0.00009 -0.00200 -0.00211 1.90949 A21 1.83619 -0.00091 0.00004 -0.00203 -0.00206 1.83413 A22 1.94885 0.00074 0.00034 0.01946 0.01978 1.96863 A23 1.96174 0.00030 0.00047 0.01232 0.01279 1.97453 A24 1.92581 0.00135 -0.00009 0.00868 0.00829 1.93410 A25 1.94790 0.00006 -0.00064 -0.02275 -0.02340 1.92450 A26 1.84548 -0.00144 -0.00012 -0.01511 -0.01533 1.83015 A27 2.08902 0.00128 -0.00010 0.00313 0.00288 2.09190 A28 2.12138 -0.00034 0.00028 0.00781 0.00793 2.12931 A29 2.07088 -0.00092 -0.00018 -0.00918 -0.00946 2.06142 A30 2.08136 -0.00028 -0.00028 -0.01116 -0.01176 2.06959 A31 2.13009 0.00073 0.00002 0.00563 0.00566 2.13575 A32 2.06976 -0.00045 0.00032 0.00695 0.00730 2.07707 A33 2.06731 -0.00029 -0.00022 -0.00805 -0.00824 2.05907 A34 2.09314 -0.00037 0.00009 0.00110 0.00122 2.09436 A35 2.12148 0.00065 0.00019 0.00793 0.00783 2.12931 A36 2.05337 0.00179 0.00068 0.03023 0.03091 2.08428 A37 2.07513 -0.00103 -0.00035 -0.01676 -0.01721 2.05792 A38 2.15281 -0.00077 -0.00026 -0.01233 -0.01270 2.14010 A39 2.12551 -0.00425 -0.00151 -0.06509 -0.06615 2.05936 A40 2.06642 -0.00156 -0.00048 -0.02167 -0.02256 2.04387 A41 2.10792 -0.00145 -0.00063 -0.02593 -0.02697 2.08096 A42 2.10793 0.00304 0.00112 0.04927 0.05042 2.15835 A43 2.23267 -0.00061 0.00007 -0.00098 -0.00095 2.23173 A44 2.04521 -0.00019 -0.00008 -0.00439 -0.00450 2.04071 A45 2.00528 0.00079 0.00002 0.00545 0.00543 2.01072 A46 1.96991 -0.00034 0.00025 0.00645 0.00669 1.97659 A47 2.18922 -0.00044 0.00003 -0.00122 -0.00122 2.18799 A48 2.12260 0.00078 -0.00030 -0.00590 -0.00623 2.11637 A49 1.94773 0.00013 0.00016 0.00528 0.00543 1.95315 A50 2.09869 -0.00003 -0.00021 -0.00633 -0.00654 2.09215 A51 2.23665 -0.00010 0.00005 0.00114 0.00119 2.23784 A52 2.00016 -0.00055 -0.00008 -0.00481 -0.00488 1.99528 A53 2.09328 0.00067 0.00020 0.00929 0.00949 2.10278 A54 2.18971 -0.00012 -0.00013 -0.00448 -0.00461 2.18510 A55 2.12162 0.00012 -0.00025 -0.00738 -0.00763 2.11399 A56 2.08176 -0.00018 0.00006 0.00117 0.00123 2.08299 A57 2.07981 0.00006 0.00019 0.00621 0.00640 2.08620 A58 2.10557 -0.00005 -0.00012 -0.00405 -0.00418 2.10139 A59 2.10704 0.00008 0.00019 0.00627 0.00645 2.11350 A60 2.07055 -0.00003 -0.00006 -0.00219 -0.00226 2.06829 A61 2.08953 -0.00004 -0.00013 -0.00410 -0.00422 2.08531 A62 2.09981 0.00002 -0.00013 -0.00387 -0.00400 2.09581 A63 2.09384 0.00002 0.00025 0.00797 0.00822 2.10207 A64 2.09627 0.00007 0.00030 0.00960 0.00990 2.10617 A65 2.09218 0.00007 -0.00011 -0.00324 -0.00335 2.08883 A66 2.09473 -0.00014 -0.00018 -0.00636 -0.00654 2.08819 A67 2.08912 -0.00004 -0.00022 -0.00695 -0.00716 2.08195 A68 2.09340 0.00002 0.00026 0.00831 0.00857 2.10198 A69 2.10067 0.00001 -0.00005 -0.00136 -0.00141 2.09925 A70 2.10608 -0.00000 -0.00002 -0.00070 -0.00073 2.10535 A71 2.07753 0.00008 0.00024 0.00792 0.00815 2.08569 A72 2.09958 -0.00008 -0.00022 -0.00721 -0.00743 2.09215 A73 3.14461 -0.00029 0.00023 -0.01056 -0.01033 3.13428 A74 3.14158 -0.00002 0.00002 -0.00051 -0.00050 3.14109 D1 -0.01098 0.00020 -0.00040 0.00199 0.00161 -0.00937 D2 3.07310 0.00022 -0.00087 -0.01125 -0.01216 3.06094 D3 0.00571 -0.00023 0.00052 -0.00038 0.00012 0.00584 D4 3.13191 -0.00002 0.00029 0.00579 0.00605 3.13796 D5 -2.89712 -0.00072 0.00031 -0.00762 -0.00731 -2.90443 D6 -0.80787 0.00075 0.00041 0.01207 0.01236 -0.79551 D7 1.26285 -0.00038 0.00080 0.01449 0.01541 1.27825 D8 0.00061 0.00013 -0.00014 0.00168 0.00156 0.00217 D9 3.13549 0.00004 -0.00010 -0.00163 -0.00173 3.13376 D10 -0.00499 -0.00006 0.00009 0.00046 0.00054 -0.00445 D11 3.13836 -0.00004 0.00027 0.00633 0.00660 -3.13823 D12 -0.00679 0.00010 -0.00006 0.00311 0.00307 -0.00371 D13 -3.10352 0.00005 -0.00021 -0.00566 -0.00595 -3.10947 D14 0.00384 -0.00014 0.00013 -0.00303 -0.00291 0.00093 D15 -3.13117 -0.00006 0.00009 0.00021 0.00030 -3.13086 D16 0.00777 -0.00002 -0.00002 -0.00237 -0.00238 0.00539 D17 -3.13548 -0.00003 -0.00019 -0.00792 -0.00809 3.13962 D18 3.09964 0.00007 0.00016 0.00806 0.00817 3.10781 D19 -0.04361 0.00005 -0.00001 0.00251 0.00247 -0.04114 D20 1.78137 0.00017 0.00014 0.01118 0.01129 1.79266 D21 -0.33573 -0.00003 0.00003 0.00378 0.00381 -0.33192 D22 -2.41274 0.00010 0.00004 0.00481 0.00487 -2.40787 D23 -1.30559 0.00006 -0.00005 -0.00002 -0.00010 -1.30568 D24 2.86050 -0.00015 -0.00016 -0.00741 -0.00757 2.85293 D25 0.78349 -0.00002 -0.00015 -0.00638 -0.00651 0.77698 D26 0.01328 -0.00011 0.00015 -0.00314 -0.00301 0.01027 D27 -3.07329 -0.00008 0.00059 0.00937 0.00997 -3.06333 D28 -0.00901 -0.00007 0.00025 0.00295 0.00319 -0.00581 D29 3.14070 0.00002 0.00002 0.00280 0.00280 -3.13969 D30 1.14390 0.00028 -0.00031 -0.00470 -0.00504 1.13886 D31 -0.96058 -0.00078 -0.00068 -0.03135 -0.03205 -0.99262 D32 -3.00708 0.00011 -0.00007 -0.00397 -0.00398 -3.01106 D33 -3.04736 0.00037 -0.00014 0.00282 0.00263 -3.04474 D34 1.13135 -0.00070 -0.00052 -0.02383 -0.02438 1.10697 D35 -0.91516 0.00019 0.00009 0.00355 0.00369 -0.91147 D36 -0.96220 0.00055 -0.00011 0.00683 0.00669 -0.95551 D37 -3.06667 -0.00051 -0.00049 -0.01982 -0.02032 -3.08699 D38 1.17001 0.00038 0.00013 0.00755 0.00775 1.17776 D39 -0.00554 -0.00075 0.00317 -0.15194 -0.14882 -0.15436 D40 -3.07987 -0.00113 0.00307 -0.18249 -0.17958 3.02373 D41 2.03003 -0.00057 0.00337 -0.13705 -0.13353 1.89650 D42 -1.04431 -0.00095 0.00327 -0.16759 -0.16429 -1.20860 D43 -2.14429 -0.00062 0.00248 -0.16864 -0.16609 -2.31037 D44 1.06456 -0.00100 0.00238 -0.19919 -0.19685 0.86771 D45 0.11535 -0.00055 0.00034 -0.01216 -0.01188 0.10347 D46 -3.01960 -0.00050 -0.00035 -0.02736 -0.02773 -3.04733 D47 -1.94289 0.00036 0.00040 -0.00240 -0.00184 -1.94473 D48 1.20535 0.00041 -0.00029 -0.01760 -0.01769 1.18766 D49 2.24584 -0.00042 0.00094 0.00908 0.00985 2.25569 D50 -0.88910 -0.00036 0.00026 -0.00612 -0.00600 -0.89510 D51 -3.10735 0.00004 -0.00036 -0.01485 -0.01529 -3.12265 D52 -0.03422 -0.00003 0.00060 0.00987 0.01042 -0.02380 D53 -0.03107 0.00042 -0.00025 0.01545 0.01494 -0.01614 D54 3.04206 0.00036 0.00072 0.04017 0.04065 3.08271 D55 0.06470 -0.00067 -0.00010 -0.02908 -0.02932 0.03539 D56 -3.12230 0.00014 0.00014 0.01225 0.01222 -3.11008 D57 -3.01031 -0.00112 -0.00020 -0.05977 -0.06001 -3.07032 D58 0.08587 -0.00031 0.00004 -0.01844 -0.01848 0.06739 D59 3.13241 0.00005 -0.00063 -0.01838 -0.01905 3.11336 D60 -0.06305 -0.00007 0.00035 0.00266 0.00284 -0.06021 D61 0.05690 0.00007 -0.00155 -0.04222 -0.04385 0.01304 D62 -3.13856 -0.00005 -0.00057 -0.02118 -0.02197 3.12266 D63 -3.09454 -0.00027 0.00088 0.00849 0.00928 -3.08526 D64 0.11066 -0.00015 -0.00010 -0.01033 -0.01045 0.10021 D65 0.10170 -0.00015 -0.00010 -0.01258 -0.01276 0.08894 D66 -2.97628 -0.00003 -0.00108 -0.03140 -0.03249 -3.00878 D67 -0.04641 0.00021 -0.00014 0.00845 0.00830 -0.03810 D68 3.02852 0.00007 0.00088 0.02810 0.02894 3.05745 D69 3.04832 0.00082 0.00044 0.04955 0.04980 3.09812 D70 -0.04677 -0.00000 0.00018 0.00706 0.00726 -0.03952 D71 0.08395 0.00002 0.00013 0.00462 0.00471 0.08866 D72 -3.11987 -0.00001 -0.00037 -0.00931 -0.00968 -3.12956 D73 -3.06416 -0.00004 0.00080 0.01950 0.02030 -3.04387 D74 0.01520 -0.00007 0.00031 0.00556 0.00591 0.02111 D75 0.00047 0.00023 -0.00056 -0.00131 -0.00187 -0.00140 D76 3.13344 0.00013 -0.00030 -0.00107 -0.00138 3.13206 D77 -3.12421 0.00000 -0.00031 -0.00801 -0.00834 -3.13255 D78 0.00875 -0.00010 -0.00005 -0.00778 -0.00784 0.00091 D79 -3.04827 -0.00010 -0.00001 -0.00732 -0.00733 -3.05560 D80 0.09266 -0.00009 -0.00000 -0.00668 -0.00668 0.08597 D81 0.10238 0.00001 -0.00028 -0.00750 -0.00778 0.09460 D82 -3.03988 0.00002 -0.00027 -0.00686 -0.00713 -3.04702 D83 -3.13854 -0.00000 -0.00003 -0.00103 -0.00106 -3.13960 D84 0.01085 -0.00001 -0.00011 -0.00369 -0.00381 0.00704 D85 0.00372 -0.00001 -0.00004 -0.00167 -0.00171 0.00201 D86 -3.13008 -0.00002 -0.00012 -0.00433 -0.00445 -3.13453 D87 3.13915 -0.00000 0.00006 0.00145 0.00151 3.14066 D88 -0.00168 0.00000 0.00007 0.00202 0.00209 0.00041 D89 -0.00309 0.00000 0.00006 0.00207 0.00214 -0.00095 D90 3.13926 0.00001 0.00007 0.00264 0.00272 -3.14120 D91 -0.00163 0.00001 -0.00001 0.00008 0.00008 -0.00155 D92 -3.14043 0.00000 -0.00003 -0.00079 -0.00081 -3.14125 D93 3.13233 0.00002 0.00007 0.00273 0.00279 3.13512 D94 -0.00647 0.00001 0.00005 0.00185 0.00190 -0.00458 D95 -0.00114 0.00000 0.00003 0.00113 0.00116 0.00003 D96 3.14155 0.00000 0.00000 0.00018 0.00018 -3.14145 D97 3.13768 0.00001 0.00006 0.00198 0.00204 3.13972 D98 -0.00282 0.00001 0.00002 0.00103 0.00106 -0.00176 D99 0.00176 -0.00001 -0.00001 -0.00073 -0.00074 0.00102 D100 -3.14090 -0.00000 -0.00003 -0.00095 -0.00098 3.14131 D101 -3.14094 -0.00001 0.00002 0.00022 0.00024 -3.14069 D102 -0.00040 -0.00000 0.00000 0.00000 0.00001 -0.00040 D103 0.00038 0.00000 -0.00004 -0.00089 -0.00092 -0.00054 D104 3.14120 -0.00000 -0.00005 -0.00146 -0.00150 3.13970 D105 -3.14015 -0.00000 -0.00002 -0.00067 -0.00069 -3.14084 D106 0.00067 -0.00001 -0.00003 -0.00124 -0.00127 -0.00060 Item Value Threshold Converged? Maximum Force 0.004251 0.000002 NO RMS Force 0.000737 0.000001 NO Maximum Displacement 0.669102 0.000006 NO RMS Displacement 0.106655 0.000004 NO Predicted change in Energy=-1.255851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.170161 5.348120 7.725762 2 9 0 -0.131619 7.500189 1.259586 3 9 0 2.699095 10.134976 5.080600 4 8 0 2.706588 5.895813 5.022268 5 1 0 1.769971 5.681163 4.976270 6 7 0 5.150069 6.047412 1.650584 7 7 0 4.916555 8.108455 2.533271 8 7 0 4.733130 7.164372 3.483136 9 7 0 1.861995 7.732415 8.727100 10 7 0 -0.050401 9.156329 15.943166 11 6 0 5.164451 7.392095 1.452274 12 6 0 4.871378 5.944290 2.941431 13 6 0 4.393314 7.516139 4.840917 14 6 0 2.889693 7.285055 5.127422 15 6 0 1.998920 8.093952 4.119144 16 6 0 1.285977 7.419638 3.125630 17 6 0 0.526053 8.161678 2.235565 18 6 0 0.398036 9.550361 2.348247 19 6 0 1.131335 10.226311 3.312646 20 6 0 1.923878 9.488892 4.151633 21 6 0 2.535707 7.816490 6.454560 22 6 0 2.172845 7.107403 7.582178 23 6 0 1.761653 5.512866 9.342368 24 6 0 1.634372 6.862983 9.716639 25 6 0 1.274455 7.339828 11.060658 26 6 0 1.132871 6.447136 12.132536 27 6 0 0.791209 6.912183 13.391363 28 6 0 0.589011 8.285646 13.588140 29 6 0 0.729345 9.189141 12.524598 30 6 0 1.069770 8.711835 11.271618 31 6 0 0.236673 8.770006 14.884713 32 1 0 5.369884 7.854100 0.495980 33 1 0 4.767940 5.038490 3.519421 34 1 0 1.337242 6.344923 3.003416 35 1 0 -0.313820 10.051989 1.692674 36 1 0 2.567482 8.895430 6.576853 37 1 0 1.621251 4.632825 9.954747 38 1 0 1.291274 5.384012 11.999707 39 1 0 0.683505 6.217903 14.215927 40 1 0 0.571905 10.249837 12.681002 41 1 0 1.178921 9.401041 10.443093 42 1 0 4.655202 8.559146 4.995137 43 1 0 4.967725 6.893130 5.527017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.193124 0.000000 3 F 5.494601 5.436469 0.000000 4 O 2.810089 4.978676 4.239570 0.000000 5 H 2.798352 4.553970 4.550891 0.961999 0.000000 6 N 6.802694 5.491783 5.872007 4.166754 4.755985 7 N 6.490308 5.241787 3.938630 3.996854 4.664867 8 N 5.278963 5.359359 3.938740 2.843420 3.634511 9 N 2.604325 7.732542 4.446346 4.220453 4.276076 10 N 9.325185 14.776905 11.247791 11.725953 11.647460 11 C 7.245706 5.300677 5.173599 4.585281 5.183468 12 C 5.526465 5.502672 5.182345 3.003090 3.718674 13 C 4.238519 5.770720 3.128280 2.345930 3.204276 14 C 3.319761 4.912715 2.856670 1.405197 1.961912 15 C 4.536144 3.615084 2.362292 2.479564 2.570726 16 C 5.121931 2.344822 3.632061 2.817341 2.584843 17 C 6.384470 1.350050 4.087817 4.201736 3.900225 18 C 7.051023 2.380951 3.619724 5.082865 4.874362 19 C 6.659692 3.638936 2.364715 4.915022 4.881995 20 C 5.475495 4.067425 1.371629 3.779002 3.899041 21 C 2.800434 5.848284 2.699970 2.402012 2.707640 22 C 1.765135 6.740921 3.962452 2.882008 2.997870 23 C 1.675541 8.536118 6.356521 4.438786 4.369348 24 C 2.558412 8.662939 5.773424 4.911434 4.887349 25 C 3.986317 9.902716 6.753039 6.371683 6.325858 26 C 4.658698 10.996768 8.110673 7.303181 7.225286 27 C 6.037122 12.181026 9.115657 8.645429 8.560793 28 C 6.745115 12.374551 8.958276 9.141641 9.074266 29 C 6.313337 11.423411 7.758068 8.428550 8.388448 30 C 5.009844 10.156388 6.558105 7.047236 7.021870 31 C 8.166900 13.689126 10.200357 10.565476 10.491386 32 H 8.293848 5.565508 5.775314 5.604937 6.144431 33 H 4.953547 5.930641 5.717654 2.691231 3.394592 34 H 4.897747 2.556000 4.531428 2.480438 2.126026 35 H 8.043301 2.594695 4.534599 6.122324 5.850496 36 H 3.749836 6.124147 1.947451 3.381389 3.678234 37 H 2.404438 9.322026 7.429180 5.206001 5.089829 38 H 4.363524 11.038706 8.510444 7.137907 7.046000 39 H 6.714828 13.045132 10.142005 9.419128 9.318785 40 H 7.150920 11.768784 7.893303 9.064800 9.037203 41 H 4.979218 9.469296 5.621914 6.633681 6.638748 42 H 4.893100 6.163553 2.513344 3.300178 4.075255 43 H 3.879162 6.677036 3.981901 2.522331 3.463787 6 7 8 9 10 6 N 0.000000 7 N 2.254232 0.000000 8 N 2.186249 1.351733 0.000000 9 N 7.982966 6.916304 6.005435 0.000000 10 N 15.523793 14.338549 13.494532 7.599762 0.000000 11 C 1.359304 1.320295 2.088611 7.996570 15.501392 12 C 1.324609 2.202781 1.342072 6.762229 14.268364 13 C 3.592779 2.439231 1.443185 4.642927 12.070491 14 C 4.327755 3.393490 2.473156 3.770143 11.363368 15 C 4.495760 3.320813 2.957115 4.624145 12.047234 16 C 4.357749 3.742520 3.475030 5.639689 13.003508 17 C 5.117993 4.400906 4.500061 6.641464 13.755724 18 C 5.944679 4.746614 5.076806 6.792486 13.608019 19 C 6.031242 4.406885 4.730482 6.005805 12.730726 20 C 5.339227 3.671623 3.707044 4.901423 11.960294 21 C 5.748279 4.596758 3.752770 2.371792 9.925561 22 C 6.720957 5.832797 4.833265 1.340938 8.890840 23 C 8.422034 7.940674 6.774050 2.305434 7.754282 24 C 8.836658 7.995293 6.967761 1.336755 6.845986 25 C 10.258666 9.304408 8.331390 2.438200 5.375295 26 C 11.232497 10.450940 9.396191 3.712217 4.822941 27 C 12.553621 11.676803 10.666551 4.855380 3.500885 28 C 12.973750 11.873044 10.979166 5.055320 2.590962 29 C 12.151438 10.887021 10.093464 4.222077 3.506520 30 C 10.784818 9.566637 8.745016 2.839271 4.824491 31 C 14.376931 13.224866 12.360912 6.452477 1.162746 32 H 2.155354 2.102560 3.131179 8.948264 16.422266 33 H 2.157892 3.227888 2.126477 6.543827 13.947130 34 H 4.056640 4.017781 3.526143 5.912788 13.314153 35 H 6.774400 5.642761 6.084060 7.719958 14.281040 36 H 6.248928 4.742155 4.154237 2.544382 9.728781 37 H 9.133057 8.832743 7.614084 3.342535 7.688802 38 H 11.065024 10.496603 9.356711 4.068252 5.619727 39 H 13.336683 12.568905 11.510346 5.814620 3.486591 40 H 12.660572 11.244463 10.556355 4.861593 3.496389 41 H 10.213964 8.843414 8.128720 2.489083 5.641092 42 H 4.211856 2.516389 2.058546 4.734241 11.931415 43 H 3.971804 3.231431 2.075104 4.537675 11.781333 11 12 13 14 15 11 C 0.000000 12 C 2.097526 0.000000 13 C 3.477491 2.511434 0.000000 14 C 4.323505 3.240877 1.548018 0.000000 15 C 4.198260 3.776118 2.566699 1.569845 0.000000 16 C 4.224149 3.881453 3.550642 2.568499 1.396444 17 C 4.766607 4.929188 4.707472 3.836418 2.392028 18 C 5.308445 5.776365 5.129689 4.366209 2.796433 19 C 5.268756 5.697492 4.507899 3.877657 2.439283 20 C 4.710033 4.766187 3.234962 2.596509 1.397335 21 C 5.666857 4.615470 2.478862 1.472760 2.412320 22 C 6.826894 5.492854 3.551347 2.563447 3.605014 23 C 8.795688 7.129412 5.585858 4.709448 5.830983 24 C 9.002286 7.564764 5.640128 4.776494 5.742833 25 C 10.366091 8.989284 6.960140 6.149413 7.019841 26 C 11.454894 9.935075 8.058596 7.270499 8.226572 27 C 12.723892 11.259915 9.297853 8.534366 9.424924 28 C 13.000474 11.712089 9.569680 8.824855 9.575305 29 C 12.062168 10.932638 8.675400 7.937938 8.571051 30 C 10.720432 9.565749 7.336863 6.564981 7.238991 31 C 14.374006 13.118961 10.942015 10.219996 10.929777 32 H 1.081735 3.142628 4.466137 5.284450 4.954619 33 H 3.157495 1.079466 2.832920 3.340738 4.166892 34 H 4.260298 3.557312 3.753363 2.793807 2.177561 35 H 6.094611 6.731928 6.204763 5.451230 3.882066 36 H 5.938483 5.218569 2.872209 2.190429 2.646878 37 H 9.615607 7.840272 6.492233 5.652109 6.795314 38 H 11.414125 9.756199 8.088071 7.307340 8.363480 39 H 13.578235 12.030271 10.165575 9.413130 10.353497 40 H 12.463647 11.484008 9.140197 8.439114 8.943692 41 H 10.037686 9.047557 6.728265 5.971641 6.509470 42 H 3.764734 3.331953 1.086385 2.181244 2.835419 43 H 4.109891 2.755873 1.090331 2.152092 3.498268 16 17 18 19 20 16 C 0.000000 17 C 1.385758 0.000000 18 C 2.435723 1.399117 0.000000 19 C 2.817144 2.406072 1.387336 0.000000 20 C 2.396124 2.717854 2.363085 1.369602 0.000000 21 C 3.577861 4.685913 4.943455 4.201324 2.911140 22 C 4.554651 5.692951 6.042518 5.388992 4.183553 23 C 6.519960 7.684371 8.190150 7.679285 6.540553 24 C 6.623643 7.673425 7.940009 7.250942 6.160237 25 C 7.935437 8.894819 9.031095 8.269459 7.264631 26 C 9.060550 10.062700 10.290885 9.595448 8.577459 27 C 10.290169 11.228686 11.360678 10.615069 9.658934 28 C 10.521399 11.353427 11.312434 10.471202 9.606110 29 C 9.580270 10.342205 10.188148 9.278867 8.463056 30 C 8.250675 9.069100 8.987820 8.102016 7.213010 31 C 11.882784 12.667074 12.561766 11.697606 10.888640 32 H 4.876690 5.155915 5.570230 5.614827 5.283114 33 H 4.236626 5.421826 6.389420 6.338859 5.319253 34 H 1.082856 2.132655 3.403849 3.899127 3.398100 35 H 3.397350 2.138549 1.090021 2.177882 3.372069 36 H 3.966252 4.853103 4.797555 3.806417 2.578394 37 H 7.383466 8.557922 9.139872 8.697391 7.572920 38 H 9.104562 10.180347 10.550214 9.946782 8.879330 39 H 11.171474 12.138045 12.329988 11.625379 10.654948 40 H 9.991249 10.652215 10.357863 9.385074 8.669314 41 H 7.581733 8.326210 8.133794 7.178204 6.336020 42 H 4.018110 4.982278 5.109989 4.245922 3.006003 43 H 4.427091 5.671977 6.168267 5.543593 4.230209 21 22 23 24 25 21 C 0.000000 22 C 1.380578 0.000000 23 C 3.774292 2.410373 0.000000 24 C 3.516069 2.214863 1.406803 0.000000 25 C 4.799386 3.600132 2.554931 1.470819 0.000000 26 C 6.006871 4.714155 3.008865 2.502197 1.402094 27 C 7.209736 5.974418 4.392518 3.770536 2.418387 28 C 7.409298 6.322054 5.204804 4.255029 2.784344 29 C 6.480160 5.553813 4.970639 3.756956 2.420790 30 C 5.114164 4.171684 3.799226 2.480926 1.403141 31 C 8.789894 7.735633 6.606975 5.683246 4.212576 32 H 6.598382 7.809790 9.836630 9.997846 11.342373 33 H 4.616837 5.246038 6.570350 7.180079 8.623853 34 H 3.938556 4.716426 6.407399 6.739736 8.118678 35 H 5.982710 7.038490 9.133950 8.851510 9.881172 36 H 1.086314 2.088889 4.442879 3.854840 4.918976 37 H 4.819053 3.472302 1.081292 2.242872 2.944686 38 H 6.181765 4.823050 2.701724 2.741800 2.169634 39 H 8.137872 6.856819 5.040938 4.643691 3.400538 40 H 6.967516 6.199670 5.916154 4.624615 3.404004 41 H 4.501118 3.799143 4.082778 2.678975 2.153860 42 H 2.678379 3.868131 6.045732 5.856191 7.050300 43 H 2.761818 3.475767 5.171164 5.353978 6.667906 26 27 28 29 30 26 C 0.000000 27 C 1.384791 0.000000 28 C 2.407215 1.402144 0.000000 29 C 2.799131 2.437140 1.402540 0.000000 30 C 2.423638 2.794578 2.403963 1.383354 0.000000 31 C 3.711249 2.447266 1.428232 2.447150 3.708354 32 H 12.463598 13.716501 13.944448 12.961658 11.633618 33 H 9.454298 10.806496 11.374822 10.706603 9.341653 34 H 9.131980 10.417744 10.787152 9.955502 8.604475 35 H 11.139058 12.163010 12.059734 10.916194 9.770697 36 H 6.238419 7.316144 7.310563 6.232229 4.931295 37 H 2.876284 4.206516 5.254538 5.306567 4.321644 38 H 1.083037 2.126518 3.381682 3.882046 3.413735 39 H 2.143594 1.083296 2.163009 3.419203 3.877867 40 H 3.882787 3.419451 2.163617 1.083663 2.144687 41 H 3.403218 3.877762 3.388719 2.140019 1.083223 42 H 8.234675 9.388267 9.510437 8.514813 7.229998 43 H 7.651006 8.904583 9.278682 8.497157 7.176503 31 32 33 34 35 31 C 0.000000 32 H 15.304391 0.000000 33 H 12.791655 4.175068 0.000000 34 H 12.176104 4.982675 3.707118 0.000000 35 H 13.265611 6.210256 7.368613 4.264550 0.000000 36 H 8.629539 6.776049 5.391280 4.559389 5.787463 37 H 6.583152 10.672260 7.174931 7.164701 10.068450 38 H 4.571695 12.452796 9.171796 9.047581 11.428091 39 H 2.675848 14.590279 11.510381 11.232271 13.134944 40 H 2.675560 13.312960 11.344576 10.463736 11.025743 41 H 4.584106 10.904231 8.935890 8.044484 8.900666 42 H 10.833817 4.609801 3.819092 4.458542 6.150286 43 H 10.652323 5.137755 2.740446 4.455279 7.250882 36 37 38 39 40 36 H 0.000000 37 H 5.520446 0.000000 38 H 6.585295 2.203413 0.000000 39 H 8.311075 4.642144 2.444666 0.000000 40 H 6.563336 6.331226 4.965673 4.315662 0.000000 41 H 4.139028 4.813525 4.309547 4.961056 2.469243 42 H 2.640737 7.015596 8.394135 10.309160 8.865905 43 H 3.297352 5.992718 7.595357 9.711212 9.042688 41 42 43 41 H 0.000000 42 H 6.517173 0.000000 43 H 6.694210 1.776563 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3207540 0.0588265 0.0552992 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2806.8964056745 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.010072 0.012514 -0.006489 Rot= 1.000000 -0.000584 0.000172 -0.000713 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2708 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3303 2815. Error on total polarization charges = 0.00933 SCF Done: E(RPBE1PBE) = -1753.09723539 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000799567 -0.000499369 -0.002761213 2 9 -0.000204996 0.001882537 0.002500126 3 9 0.004821665 0.005080827 -0.003646926 4 8 0.004582429 0.000918297 0.000458343 5 1 -0.005190769 0.001107517 -0.001069902 6 7 -0.000293658 -0.002561961 0.001830546 7 7 -0.000633921 0.004079175 0.001795647 8 7 0.001184111 0.003926959 -0.000876566 9 7 -0.000535697 -0.002472902 0.001535907 10 7 0.000425439 -0.000270906 -0.001653171 11 6 -0.001297516 -0.003940801 0.006660403 12 6 0.002058684 -0.000157987 -0.006992496 13 6 -0.001320025 -0.000722703 -0.004666083 14 6 -0.001919812 0.004448094 -0.000838188 15 6 0.000650956 0.000593880 0.001460931 16 6 -0.000144567 -0.000535510 0.000694438 17 6 0.000089181 0.001569801 -0.002896440 18 6 0.001281023 -0.001825154 -0.001070844 19 6 -0.001952474 -0.002859903 -0.001226237 20 6 -0.001536169 -0.002476400 0.000339903 21 6 -0.000244739 -0.003267859 0.005789186 22 6 0.001806910 0.002268364 -0.003559096 23 6 -0.001489632 0.000208476 0.003796475 24 6 -0.000074959 -0.000342022 0.000998315 25 6 0.000195259 -0.000732940 -0.000496442 26 6 -0.000333346 0.002673883 -0.000378941 27 6 0.000098739 0.001946180 -0.001355727 28 6 -0.000257894 0.000550083 0.000821809 29 6 0.000217849 -0.003024354 0.000434380 30 6 0.000401943 -0.001564100 -0.000576835 31 6 -0.000772166 0.000278176 0.003173317 32 1 -0.000183654 -0.000106890 0.000223158 33 1 -0.000128594 -0.000941444 -0.000657669 34 1 0.000829393 -0.000650233 0.000054505 35 1 -0.000144902 0.000037502 -0.000050044 36 1 -0.001158630 -0.003201873 0.000655017 37 1 -0.000321090 0.000190981 0.000840897 38 1 0.000316711 -0.000848038 -0.000548261 39 1 -0.000255590 0.000301476 0.001073263 40 1 -0.000220919 0.000306416 0.000779882 41 1 0.000337601 -0.000301233 -0.001119512 42 1 -0.000293988 0.001895621 -0.000561827 43 1 0.000812248 -0.000959661 0.001085971 ------------------------------------------------------------------- Cartesian Forces: Max 0.006992496 RMS 0.002056084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012628619 RMS 0.002368875 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.12D-03 DEPred=-1.26D-03 R=-1.69D+00 Trust test=-1.69D+00 RLast= 4.51D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00865 0.01131 0.01146 0.01197 Eigenvalues --- 0.01429 0.01539 0.01559 0.01601 0.01692 Eigenvalues --- 0.01706 0.01714 0.01797 0.01832 0.01958 Eigenvalues --- 0.02037 0.02076 0.02078 0.02091 0.02139 Eigenvalues --- 0.02146 0.02180 0.02180 0.02181 0.02205 Eigenvalues --- 0.02211 0.02215 0.02218 0.02256 0.02257 Eigenvalues --- 0.02292 0.02327 0.02450 0.02465 0.02525 Eigenvalues --- 0.02561 0.03322 0.04418 0.05499 0.06384 Eigenvalues --- 0.07006 0.07528 0.09288 0.11514 0.12770 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16107 Eigenvalues --- 0.16371 0.16965 0.19642 0.22001 0.22038 Eigenvalues --- 0.22127 0.22976 0.23474 0.23566 0.23668 Eigenvalues --- 0.23810 0.24074 0.24625 0.24963 0.24982 Eigenvalues --- 0.24988 0.24997 0.24999 0.24999 0.25000 Eigenvalues --- 0.26000 0.27192 0.27688 0.28222 0.31462 Eigenvalues --- 0.34343 0.34531 0.34952 0.34973 0.35303 Eigenvalues --- 0.35360 0.35365 0.35381 0.35441 0.35522 Eigenvalues --- 0.35605 0.35790 0.35798 0.35877 0.36585 Eigenvalues --- 0.39880 0.41028 0.41668 0.42486 0.42558 Eigenvalues --- 0.42971 0.44128 0.44452 0.45496 0.45663 Eigenvalues --- 0.46364 0.46712 0.46811 0.46998 0.47558 Eigenvalues --- 0.48329 0.48626 0.51665 0.51957 0.52568 Eigenvalues --- 0.53852 0.54105 0.54264 0.55810 0.57388 Eigenvalues --- 0.59658 0.63314 1.26779 RFO step: Lambda=-6.17364795D-04 EMin= 2.30026139D-03 Quartic linear search produced a step of -0.72652. Iteration 1 RMS(Cart)= 0.08522302 RMS(Int)= 0.00357006 Iteration 2 RMS(Cart)= 0.00577553 RMS(Int)= 0.00004929 Iteration 3 RMS(Cart)= 0.00002396 RMS(Int)= 0.00004756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33562 0.00147 0.01042 -0.00596 0.00447 3.34009 R2 3.16631 0.00452 0.02132 -0.00900 0.01232 3.17863 R3 2.55122 -0.00263 -0.01084 0.00536 -0.00548 2.54575 R4 2.59200 0.00265 -0.01474 0.01146 -0.00327 2.58873 R5 1.81791 0.00486 0.00683 -0.00109 0.00574 1.82365 R6 2.65544 -0.00188 0.00695 -0.00782 -0.00087 2.65457 R7 2.56871 -0.00064 -0.00068 -0.00037 -0.00104 2.56767 R8 2.50315 -0.00621 -0.00717 -0.00078 -0.00795 2.49519 R9 2.55440 -0.00336 -0.00019 -0.00350 -0.00369 2.55071 R10 2.49500 -0.00023 -0.00117 0.00055 -0.00061 2.49438 R11 2.53615 0.00414 0.00620 -0.00016 0.00604 2.54219 R12 2.72722 -0.00178 -0.00515 0.00157 -0.00358 2.72364 R13 2.53401 0.00164 -0.00495 0.00489 -0.00005 2.53395 R14 2.52610 0.00092 0.00753 -0.00423 0.00329 2.52939 R15 2.19727 -0.00170 -0.00097 0.00002 -0.00095 2.19632 R16 2.04418 -0.00028 0.00019 -0.00077 -0.00058 2.04360 R17 2.03990 0.00045 0.00136 -0.00042 0.00093 2.04083 R18 2.92533 0.00039 -0.00320 0.00415 0.00095 2.92628 R19 2.05297 0.00167 0.00264 -0.00095 0.00169 2.05466 R20 2.06043 0.00166 0.00352 -0.00003 0.00349 2.06392 R21 2.96658 0.00079 0.00051 -0.00096 -0.00044 2.96613 R22 2.78311 0.00416 0.00127 0.00190 0.00317 2.78628 R23 2.63890 0.00124 0.00117 0.00129 0.00252 2.64142 R24 2.64058 0.00214 -0.00121 0.00108 -0.00016 2.64042 R25 2.61870 0.00046 0.00168 -0.00105 0.00072 2.61942 R26 2.04630 0.00068 0.00105 -0.00026 0.00079 2.04709 R27 2.64395 -0.00444 0.00134 -0.00608 -0.00472 2.63922 R28 2.62168 -0.00184 -0.01692 0.00984 -0.00714 2.61455 R29 2.05984 0.00014 -0.00113 0.00087 -0.00026 2.05958 R30 2.58817 0.00113 -0.00755 0.00612 -0.00151 2.58666 R31 2.60892 0.00141 0.00633 -0.00297 0.00336 2.61228 R32 2.05284 -0.00314 -0.00150 -0.00106 -0.00256 2.05028 R33 2.65847 -0.00129 -0.01277 0.00737 -0.00541 2.65307 R34 2.04335 0.00036 0.00027 0.00030 0.00058 2.04392 R35 2.77944 -0.00011 0.00032 -0.00036 -0.00004 2.77941 R36 2.64957 -0.00103 -0.00127 -0.00025 -0.00152 2.64805 R37 2.65155 -0.00203 -0.00156 -0.00133 -0.00288 2.64867 R38 2.61688 0.00138 0.00014 0.00150 0.00164 2.61852 R39 2.04664 0.00094 0.00246 -0.00043 0.00202 2.04867 R40 2.64967 -0.00165 -0.00094 -0.00130 -0.00224 2.64743 R41 2.04713 0.00065 0.00163 -0.00026 0.00138 2.04851 R42 2.65042 -0.00101 -0.00137 -0.00021 -0.00159 2.64883 R43 2.69897 0.00147 0.00129 0.00096 0.00224 2.70121 R44 2.61416 0.00181 0.00133 0.00111 0.00244 2.61660 R45 2.04783 0.00045 0.00146 -0.00045 0.00101 2.04884 R46 2.04700 0.00070 0.00121 0.00015 0.00136 2.04836 A1 1.55165 0.00151 -0.00018 0.00342 0.00321 1.55486 A2 1.92948 -0.00397 -0.01912 0.00188 -0.01724 1.91224 A3 1.79406 -0.00288 -0.00214 -0.00795 -0.01009 1.78397 A4 1.79453 -0.00455 -0.00334 -0.00920 -0.01253 1.78200 A5 1.91487 0.00135 -0.00123 0.00512 0.00389 1.91877 A6 2.12097 -0.00273 -0.00678 -0.00099 -0.00775 2.11321 A7 2.24668 0.00139 0.00773 -0.00388 0.00387 2.25055 A8 1.94805 0.00305 0.00541 0.00209 0.00747 1.95552 A9 1.99907 0.00515 0.00488 0.01042 0.01531 2.01438 A10 2.15734 -0.00256 -0.00297 -0.00473 -0.00770 2.14964 A11 2.12673 -0.00259 -0.00189 -0.00572 -0.00762 2.11911 A12 1.92223 0.00093 0.00181 0.00161 0.00341 1.92564 A13 2.22343 -0.00151 -0.00384 -0.00228 -0.00611 2.21732 A14 2.13750 0.00058 0.00205 0.00067 0.00272 2.14022 A15 1.94599 0.00299 0.00840 0.00017 0.00857 1.95456 A16 1.88684 -0.00130 -0.00590 -0.00055 -0.00646 1.88037 A17 1.90572 -0.00057 0.00418 -0.00374 0.00044 1.90616 A18 1.92964 -0.00131 -0.00541 0.00128 -0.00413 1.92551 A19 1.88594 -0.00054 -0.00272 0.00180 -0.00089 1.88506 A20 1.90949 0.00073 0.00153 0.00099 0.00253 1.91201 A21 1.83413 0.00447 0.00149 -0.00199 -0.00038 1.83375 A22 1.96863 -0.00390 -0.01437 0.00027 -0.01402 1.95460 A23 1.97453 -0.00575 -0.00929 -0.01102 -0.02023 1.95430 A24 1.93410 -0.00443 -0.00602 0.00727 0.00120 1.93530 A25 1.92450 0.00021 0.01700 -0.00277 0.01410 1.93860 A26 1.83015 0.00898 0.01114 0.00832 0.01934 1.84949 A27 2.09190 -0.01058 -0.00209 -0.00687 -0.00894 2.08296 A28 2.12931 0.01263 -0.00576 0.01464 0.00890 2.13821 A29 2.06142 -0.00209 0.00687 -0.00758 -0.00056 2.06086 A30 2.06959 0.00222 0.00855 -0.00240 0.00639 2.07598 A31 2.13575 -0.00170 -0.00411 0.00309 -0.00105 2.13470 A32 2.07707 -0.00050 -0.00531 -0.00023 -0.00557 2.07150 A33 2.05907 0.00117 0.00598 -0.00153 0.00436 2.06343 A34 2.09436 -0.00103 -0.00088 -0.00151 -0.00248 2.09188 A35 2.12931 -0.00016 -0.00569 0.00284 -0.00274 2.12657 A36 2.08428 -0.00086 -0.02246 0.01355 -0.00890 2.07538 A37 2.05792 0.00042 0.01250 -0.00800 0.00454 2.06246 A38 2.14010 0.00044 0.00923 -0.00539 0.00388 2.14398 A39 2.05936 0.00358 0.04806 -0.02737 0.02052 2.07989 A40 2.04387 0.00649 0.01639 -0.00484 0.01146 2.05533 A41 2.08096 -0.00378 0.01959 -0.01694 0.00258 2.08354 A42 2.15835 -0.00273 -0.03663 0.02173 -0.01509 2.14326 A43 2.23173 -0.00309 0.00069 -0.00627 -0.00558 2.22615 A44 2.04071 0.00285 0.00327 0.00150 0.00477 2.04548 A45 2.01072 0.00024 -0.00395 0.00478 0.00083 2.01155 A46 1.97659 -0.00320 -0.00486 -0.00245 -0.00732 1.96927 A47 2.18799 0.00085 0.00089 -0.00085 0.00005 2.18805 A48 2.11637 0.00237 0.00453 0.00332 0.00786 2.12423 A49 1.95315 -0.00113 -0.00394 0.00044 -0.00354 1.94961 A50 2.09215 0.00143 0.00475 0.00038 0.00513 2.09728 A51 2.23784 -0.00029 -0.00086 -0.00068 -0.00155 2.23629 A52 1.99528 -0.00023 0.00354 -0.00337 0.00014 1.99542 A53 2.10278 -0.00050 -0.00690 0.00422 -0.00267 2.10010 A54 2.18510 0.00073 0.00335 -0.00090 0.00246 2.18756 A55 2.11399 0.00218 0.00554 0.00063 0.00617 2.12016 A56 2.08299 -0.00094 -0.00090 -0.00122 -0.00212 2.08088 A57 2.08620 -0.00124 -0.00465 0.00059 -0.00405 2.08215 A58 2.10139 0.00084 0.00304 -0.00038 0.00266 2.10405 A59 2.11350 -0.00090 -0.00469 0.00092 -0.00377 2.10972 A60 2.06829 0.00006 0.00164 -0.00053 0.00111 2.06940 A61 2.08531 0.00088 0.00307 -0.00034 0.00273 2.08803 A62 2.09581 0.00053 0.00291 0.00008 0.00298 2.09880 A63 2.10207 -0.00140 -0.00598 0.00026 -0.00571 2.09635 A64 2.10617 -0.00208 -0.00719 0.00068 -0.00651 2.09965 A65 2.08883 0.00068 0.00244 0.00005 0.00248 2.09131 A66 2.08819 0.00140 0.00475 -0.00073 0.00403 2.09222 A67 2.08195 0.00150 0.00520 -0.00039 0.00481 2.08677 A68 2.10198 -0.00151 -0.00623 0.00035 -0.00587 2.09610 A69 2.09925 0.00001 0.00103 0.00004 0.00106 2.10032 A70 2.10535 0.00011 0.00053 -0.00016 0.00037 2.10572 A71 2.08569 -0.00106 -0.00592 0.00098 -0.00495 2.08074 A72 2.09215 0.00095 0.00540 -0.00082 0.00458 2.09673 A73 3.13428 0.00069 0.00750 -0.00626 0.00124 3.13552 A74 3.14109 0.00002 0.00036 -0.00059 -0.00023 3.14086 D1 -0.00937 0.00014 -0.00117 0.01361 0.01242 0.00305 D2 3.06094 0.00061 0.00883 0.01408 0.02289 3.08383 D3 0.00584 -0.00020 -0.00009 -0.01517 -0.01529 -0.00946 D4 3.13796 -0.00008 -0.00440 -0.00108 -0.00546 3.13250 D5 -2.90443 0.00211 0.00531 -0.00010 0.00524 -2.89918 D6 -0.79551 -0.00261 -0.00898 0.00765 -0.00136 -0.79687 D7 1.27825 0.00216 -0.01119 0.01079 -0.00041 1.27785 D8 0.00217 0.00001 -0.00113 0.00487 0.00375 0.00592 D9 3.13376 0.00012 0.00126 0.00160 0.00286 3.13662 D10 -0.00445 0.00001 -0.00039 -0.00126 -0.00163 -0.00608 D11 -3.13823 -0.00019 -0.00480 -0.00071 -0.00549 3.13947 D12 -0.00371 0.00002 -0.00223 0.00512 0.00286 -0.00086 D13 -3.10947 -0.00001 0.00432 -0.00180 0.00256 -3.10691 D14 0.00093 -0.00001 0.00212 -0.00626 -0.00415 -0.00322 D15 -3.13086 -0.00012 -0.00022 -0.00305 -0.00327 -3.13413 D16 0.00539 0.00000 0.00173 -0.00245 -0.00072 0.00466 D17 3.13962 0.00018 0.00587 -0.00298 0.00289 -3.14068 D18 3.10781 -0.00007 -0.00594 0.00521 -0.00070 3.10711 D19 -0.04114 0.00010 -0.00180 0.00468 0.00291 -0.03823 D20 1.79266 -0.00057 -0.00820 0.00453 -0.00366 1.78900 D21 -0.33192 0.00006 -0.00277 0.00320 0.00043 -0.33149 D22 -2.40787 0.00026 -0.00354 0.00445 0.00088 -2.40698 D23 -1.30568 -0.00058 0.00007 -0.00403 -0.00395 -1.30963 D24 2.85293 0.00005 0.00550 -0.00536 0.00015 2.85307 D25 0.77698 0.00025 0.00473 -0.00412 0.00060 0.77758 D26 0.01027 -0.00002 0.00218 -0.00787 -0.00569 0.00458 D27 -3.06333 -0.00041 -0.00724 -0.00814 -0.01540 -3.07873 D28 -0.00581 -0.00015 -0.00232 -0.00395 -0.00628 -0.01209 D29 -3.13969 -0.00006 -0.00203 0.00261 0.00056 -3.13913 D30 1.13886 0.00038 0.00366 0.00016 0.00386 1.14271 D31 -0.99262 0.00478 0.02328 -0.00298 0.02031 -0.97231 D32 -3.01106 -0.00370 0.00289 -0.01580 -0.01294 -3.02400 D33 -3.04474 -0.00017 -0.00191 0.00044 -0.00143 -3.04617 D34 1.10697 0.00424 0.01771 -0.00270 0.01503 1.12200 D35 -0.91147 -0.00425 -0.00268 -0.01552 -0.01823 -0.92970 D36 -0.95551 -0.00039 -0.00486 0.00352 -0.00132 -0.95683 D37 -3.08699 0.00402 0.01476 0.00037 0.01513 -3.07185 D38 1.17776 -0.00446 -0.00563 -0.01244 -0.01812 1.15964 D39 -0.15436 0.00195 0.10812 -0.00660 0.10150 -0.05285 D40 3.02373 0.00348 0.13047 -0.01276 0.11779 3.14152 D41 1.89650 0.00210 0.09701 -0.00405 0.09283 1.98933 D42 -1.20860 0.00363 0.11936 -0.01022 0.10912 -1.09948 D43 -2.31037 0.00530 0.12067 0.00123 0.12189 -2.18849 D44 0.86771 0.00682 0.14302 -0.00493 0.13818 1.00589 D45 0.10347 0.00146 0.00863 -0.01616 -0.00750 0.09597 D46 -3.04733 0.00168 0.02015 -0.01548 0.00468 -3.04264 D47 -1.94473 -0.00065 0.00134 -0.00478 -0.00343 -1.94817 D48 1.18766 -0.00043 0.01285 -0.00410 0.00875 1.19641 D49 2.25569 -0.00066 -0.00716 -0.01672 -0.02390 2.23179 D50 -0.89510 -0.00044 0.00436 -0.01604 -0.01172 -0.90682 D51 -3.12265 0.00011 0.01111 -0.00111 0.01000 -3.11265 D52 -0.02380 0.00056 -0.00757 0.01149 0.00388 -0.01991 D53 -0.01614 -0.00104 -0.01085 0.00528 -0.00536 -0.02150 D54 3.08271 -0.00059 -0.02953 0.01787 -0.01148 3.07124 D55 0.03539 0.00391 0.02130 0.01266 0.03405 0.06944 D56 -3.11008 -0.00106 -0.00888 -0.00297 -0.01182 -3.12190 D57 -3.07032 0.00559 0.04360 0.00660 0.05031 -3.02001 D58 0.06739 0.00062 0.01342 -0.00903 0.00445 0.07184 D59 3.11336 0.00130 0.01384 0.00998 0.02387 3.13722 D60 -0.06021 0.00043 -0.00206 0.00298 0.00100 -0.05921 D61 0.01304 0.00089 0.03186 -0.00227 0.02966 0.04270 D62 3.12266 0.00003 0.01596 -0.00927 0.00679 3.12945 D63 -3.08526 -0.00047 -0.00674 -0.01336 -0.02003 -3.10529 D64 0.10021 -0.00063 0.00759 -0.01704 -0.00941 0.09081 D65 0.08894 0.00037 0.00927 -0.00622 0.00308 0.09202 D66 -3.00878 0.00021 0.02361 -0.00991 0.01371 -2.99507 D67 -0.03810 -0.00070 -0.00603 0.00224 -0.00376 -0.04186 D68 3.05745 -0.00053 -0.02102 0.00607 -0.01491 3.04254 D69 3.09812 -0.00493 -0.03618 -0.01071 -0.04669 3.05144 D70 -0.03952 0.00012 -0.00527 0.00521 -0.00013 -0.03964 D71 0.08866 -0.00019 -0.00342 -0.00067 -0.00408 0.08458 D72 -3.12956 0.00010 0.00704 -0.00040 0.00665 -3.12291 D73 -3.04387 -0.00042 -0.01475 -0.00132 -0.01608 -3.05995 D74 0.02111 -0.00013 -0.00429 -0.00105 -0.00535 0.01575 D75 -0.00140 0.00024 0.00136 0.01454 0.01589 0.01449 D76 3.13206 0.00013 0.00100 0.00764 0.00862 3.14068 D77 -3.13255 0.00010 0.00606 -0.00102 0.00504 -3.12750 D78 0.00091 -0.00001 0.00570 -0.00792 -0.00222 -0.00131 D79 -3.05560 -0.00006 0.00533 -0.00972 -0.00439 -3.06000 D80 0.08597 -0.00008 0.00486 -0.00950 -0.00464 0.08133 D81 0.09460 0.00006 0.00565 -0.00239 0.00326 0.09786 D82 -3.04702 0.00004 0.00518 -0.00217 0.00301 -3.04400 D83 -3.13960 -0.00000 0.00077 -0.00050 0.00027 -3.13933 D84 0.00704 0.00004 0.00276 -0.00125 0.00151 0.00856 D85 0.00201 0.00002 0.00124 -0.00072 0.00052 0.00253 D86 -3.13453 0.00006 0.00324 -0.00148 0.00176 -3.13277 D87 3.14066 -0.00002 -0.00109 0.00019 -0.00090 3.13976 D88 0.00041 -0.00001 -0.00152 0.00070 -0.00082 -0.00041 D89 -0.00095 -0.00004 -0.00155 0.00042 -0.00114 -0.00209 D90 -3.14120 -0.00003 -0.00198 0.00092 -0.00106 3.14093 D91 -0.00155 0.00001 -0.00006 0.00042 0.00036 -0.00119 D92 -3.14125 0.00002 0.00059 -0.00001 0.00058 -3.14066 D93 3.13512 -0.00003 -0.00203 0.00116 -0.00087 3.13425 D94 -0.00458 -0.00002 -0.00138 0.00073 -0.00065 -0.00522 D95 0.00003 -0.00003 -0.00085 0.00020 -0.00064 -0.00061 D96 -3.14145 -0.00000 -0.00013 0.00013 -0.00000 -3.14145 D97 3.13972 -0.00003 -0.00148 0.00063 -0.00085 3.13886 D98 -0.00176 -0.00001 -0.00077 0.00055 -0.00021 -0.00197 D99 0.00102 0.00000 0.00054 -0.00051 0.00003 0.00105 D100 3.14131 0.00002 0.00071 -0.00024 0.00047 -3.14141 D101 -3.14069 -0.00002 -0.00018 -0.00043 -0.00061 -3.14130 D102 -0.00040 -0.00001 -0.00001 -0.00017 -0.00017 -0.00057 D103 -0.00054 0.00003 0.00067 0.00019 0.00086 0.00032 D104 3.13970 0.00002 0.00109 -0.00031 0.00077 3.14047 D105 -3.14084 0.00002 0.00050 -0.00007 0.00043 -3.14041 D106 -0.00060 0.00001 0.00092 -0.00058 0.00034 -0.00026 Item Value Threshold Converged? Maximum Force 0.012629 0.000002 NO RMS Force 0.002369 0.000001 NO Maximum Displacement 0.550607 0.000006 NO RMS Displacement 0.086770 0.000004 NO Predicted change in Energy=-8.592626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180639 5.373668 7.709698 2 9 0 -0.325335 7.401875 1.453478 3 9 0 2.935765 10.196458 4.789232 4 8 0 2.721864 5.946695 5.052060 5 1 0 1.776903 5.754171 5.016319 6 7 0 5.152073 6.056744 1.646374 7 7 0 4.926401 8.131625 2.524981 8 7 0 4.748666 7.189065 3.474662 9 7 0 1.885552 7.739815 8.746806 10 7 0 -0.086182 9.116160 15.958529 11 6 0 5.162258 7.401341 1.451027 12 6 0 4.882605 5.963806 2.935639 13 6 0 4.418163 7.551455 4.829934 14 6 0 2.916077 7.335283 5.138017 15 6 0 2.017143 8.118771 4.117360 16 6 0 1.208756 7.405045 3.228041 17 6 0 0.444552 8.104403 2.307028 18 6 0 0.406935 9.500401 2.289289 19 6 0 1.237614 10.202819 3.144166 20 6 0 2.035204 9.512244 4.016277 21 6 0 2.567521 7.859614 6.471267 22 6 0 2.200425 7.137074 7.591127 23 6 0 1.739555 5.514218 9.326798 24 6 0 1.635359 6.857445 9.721692 25 6 0 1.267979 7.322350 11.067851 26 6 0 1.095394 6.424894 12.130114 27 6 0 0.746522 6.883673 13.390219 28 6 0 0.566685 8.256763 13.602289 29 6 0 0.738796 9.163783 12.547560 30 6 0 1.086944 8.693958 11.292451 31 6 0 0.206947 8.734447 14.900614 32 1 0 5.358651 7.858163 0.490700 33 1 0 4.779511 5.058325 3.515113 34 1 0 1.191277 6.322202 3.202937 35 1 0 -0.316501 9.987352 1.635559 36 1 0 2.595402 8.936111 6.603603 37 1 0 1.574454 4.627780 9.924143 38 1 0 1.236918 5.359625 11.987066 39 1 0 0.615106 6.185160 14.208705 40 1 0 0.598955 10.225742 12.715419 41 1 0 1.221385 9.387063 10.469974 42 1 0 4.685426 8.596293 4.967999 43 1 0 4.996641 6.932119 5.518876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.038026 0.000000 3 F 5.688466 5.437988 0.000000 4 O 2.772061 4.934851 4.263253 0.000000 5 H 2.749923 4.452883 4.596569 0.965035 0.000000 6 N 6.786746 5.643455 5.650382 4.185299 4.779106 7 N 6.482810 5.409379 3.654176 4.002504 4.666732 8 N 5.275032 5.465890 3.749549 2.852998 3.642389 9 N 2.600255 7.628555 4.774980 4.191163 4.227425 10 N 9.337448 14.607959 11.621205 11.699645 11.597673 11 C 7.223052 5.487593 4.890149 4.586825 5.185085 12 C 5.517293 5.602452 5.014114 3.024621 3.744136 13 C 4.247625 5.824396 3.032359 2.345640 3.200191 14 C 3.316979 4.907851 2.882423 1.404737 1.952547 15 C 4.524071 3.619034 2.368979 2.467431 2.541098 16 C 5.015605 2.345745 3.634813 2.782683 2.499222 17 C 6.297599 1.347152 4.091964 4.168580 3.826096 18 C 7.039658 2.374576 3.623422 5.061682 4.831950 19 C 6.712234 3.625813 2.364318 4.894656 4.856569 20 C 5.548903 4.073541 1.369897 3.775909 3.897424 21 C 2.804161 5.810020 2.902704 2.386886 2.678589 22 C 1.767499 6.642312 4.213214 2.852326 2.953206 23 C 1.682059 8.355608 6.629012 4.407420 4.317314 24 C 2.558719 8.514933 6.096657 4.880105 4.835058 25 C 3.988421 9.745827 7.103737 6.340028 6.272099 26 C 4.671499 10.814967 8.455780 7.278250 7.177771 27 C 6.050217 11.995965 9.473347 8.620023 8.512324 28 C 6.755717 12.211476 9.329788 9.115241 9.024770 29 C 6.312590 11.283410 8.129253 8.394328 8.332030 30 C 5.005659 10.023442 6.925858 7.011626 6.964785 31 C 8.179216 13.523481 10.574686 10.539943 10.442514 32 H 8.269607 5.782978 5.460346 5.604673 6.143039 33 H 4.944504 5.983478 5.605639 2.717594 3.428334 34 H 4.710568 2.554684 4.535354 2.429601 1.988460 35 H 8.026017 2.591896 4.535042 6.101725 5.807900 36 H 3.753196 6.116238 2.235232 3.370443 3.648857 37 H 2.414037 9.113559 7.696145 5.176222 5.039492 38 H 4.380261 10.842873 8.836847 7.116461 7.002754 39 H 6.733982 12.847593 10.497736 9.398907 9.275532 40 H 7.148537 11.647310 8.263533 9.030174 8.981016 41 H 4.964538 9.361117 5.988744 6.591006 6.576386 42 H 4.916928 6.235881 2.377772 3.298941 4.066878 43 H 3.893371 6.713535 3.928805 2.522615 3.465088 6 7 8 9 10 6 N 0.000000 7 N 2.264512 0.000000 8 N 2.188042 1.349779 0.000000 9 N 7.994938 6.936237 6.024637 0.000000 10 N 15.544682 14.372039 13.525397 7.602040 0.000000 11 C 1.358752 1.319970 2.076348 8.004983 15.522704 12 C 1.320400 2.206807 1.345268 6.775411 14.290620 13 C 3.592749 2.430578 1.441291 4.668135 12.107149 14 C 4.338884 3.391684 2.479216 3.774783 11.369633 15 C 4.492830 3.316567 2.956118 4.646794 12.067810 16 C 4.457503 3.852674 3.555057 5.570179 12.910077 17 C 5.175919 4.487228 4.552649 6.609096 13.699226 18 C 5.898174 4.728072 5.059447 6.854596 13.683527 19 C 5.895449 4.275557 4.638904 6.154331 12.928309 20 C 5.222241 3.533991 3.612947 5.053890 12.135672 21 C 5.762798 4.605592 3.766519 2.378553 9.931223 22 C 6.724540 5.838314 4.841644 1.340909 8.897121 23 C 8.421908 7.954340 6.790240 2.304558 7.764480 24 C 8.844160 8.015432 6.987706 1.338498 6.853002 25 C 10.268992 9.328430 8.354009 2.437812 5.382400 26 C 11.247266 10.480846 9.425879 3.714854 4.826572 27 C 12.570227 11.708209 10.697134 4.857124 3.503372 28 C 12.992682 11.905022 11.008986 5.057901 2.591653 29 C 12.164152 10.911163 10.114151 4.217638 3.509638 30 C 10.794767 9.587815 8.763032 2.833456 4.829778 31 C 14.397891 13.258693 12.392247 6.455723 1.162245 32 H 2.150202 2.097598 3.118301 8.957662 16.446352 33 H 2.151239 3.232200 2.131347 6.552557 13.963509 34 H 4.263950 4.205329 3.671554 5.764211 13.120336 35 H 6.734620 5.632301 6.071954 7.776265 14.351288 36 H 6.277057 4.766121 4.180788 2.555060 9.733342 37 H 9.130321 8.846473 7.630963 3.341806 7.701758 38 H 11.079004 10.527456 9.388303 4.072508 5.624471 39 H 13.357123 12.604976 11.546161 5.819221 3.484889 40 H 12.674194 11.267526 10.575116 4.856444 3.495475 41 H 10.217498 8.855856 8.136786 2.474641 5.648659 42 H 4.207169 2.498464 2.052887 4.780400 11.992925 43 H 3.973250 3.226013 2.075168 4.555303 11.814884 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.463123 2.514893 0.000000 14 C 4.317822 3.255557 1.548518 0.000000 15 C 4.185187 3.775078 2.567977 1.569610 0.000000 16 C 4.334509 3.957250 3.589956 2.562775 1.397777 17 C 4.846007 4.967255 4.739239 3.835945 2.398030 18 C 5.265153 5.740809 5.132564 4.370214 2.800627 19 C 5.110561 5.594522 4.470731 3.874977 2.428586 20 C 4.562334 4.676204 3.191430 2.602575 1.397251 21 C 5.669698 4.631885 2.492752 1.474438 2.431246 22 C 6.822252 5.499474 3.565707 2.563044 3.614468 23 C 8.792264 7.136372 5.616678 4.716606 5.830866 24 C 9.007704 7.575863 5.670533 4.783163 5.757191 25 C 10.375691 9.002446 6.991979 6.154619 7.035969 26 C 11.468902 9.954593 8.099541 7.282384 8.241545 27 C 12.740134 11.280584 9.338381 8.544575 9.440649 28 C 13.019378 11.732955 9.606537 8.832478 9.596184 29 C 12.075027 10.945320 8.700523 7.936328 8.590373 30 C 10.729990 9.575859 7.359787 6.562682 7.257964 31 C 14.395266 13.141494 10.979637 10.227676 10.951459 32 H 1.081427 3.129367 4.450566 5.276090 4.938244 33 H 3.145898 1.079960 2.841659 3.360170 4.166499 34 H 4.472407 3.718306 3.817195 2.783128 2.178506 35 H 6.061213 6.701480 6.209240 5.454378 3.885463 36 H 5.957626 5.245937 2.895796 2.193952 2.680267 37 H 9.610342 7.846528 6.525758 5.660170 6.789825 38 H 11.427380 9.776727 8.133203 7.323406 8.375793 39 H 13.598310 12.055810 10.212314 9.428395 10.370140 40 H 12.477479 11.495992 9.160733 8.434502 8.965333 41 H 10.040666 9.049277 6.737871 5.959157 6.526676 42 H 3.744913 3.331569 1.087280 2.179369 2.841012 43 H 4.098169 2.761113 1.092180 2.153217 3.499972 16 17 18 19 20 16 C 0.000000 17 C 1.386137 0.000000 18 C 2.432013 1.396617 0.000000 19 C 2.799180 2.394388 1.383558 0.000000 20 C 2.396794 2.726485 2.373581 1.368804 0.000000 21 C 3.545615 4.680577 4.984902 4.281223 3.006912 22 C 4.482380 5.651594 6.075475 5.486462 4.295146 23 C 6.407169 7.593633 8.197076 7.775595 6.653815 24 C 6.530648 7.612501 7.983411 7.390101 6.305521 25 C 7.840470 8.834119 9.085618 8.431063 7.423541 26 C 8.956586 9.986859 10.333177 9.748857 8.732085 27 C 10.186037 11.154303 11.410224 10.781443 9.820431 28 C 10.428936 11.296949 11.382272 10.658782 9.778773 29 C 9.495655 10.299387 10.269156 9.473766 8.636254 30 C 8.167671 9.027628 9.064749 8.288180 7.383190 31 C 11.790670 12.611575 12.636146 11.892539 11.064189 32 H 4.991991 5.244812 5.518275 5.433345 5.119666 33 H 4.282498 5.434145 6.352488 6.256873 5.255453 34 H 1.083275 2.129904 3.398660 3.881339 3.398545 35 H 3.395692 2.139058 1.089883 2.176601 3.379950 36 H 3.957445 4.876315 4.870432 3.926302 2.709244 37 H 7.258423 8.448907 9.132169 8.784225 7.679398 38 H 8.994723 10.092808 10.577418 10.082332 9.023025 39 H 11.064155 12.056637 12.373626 11.787839 10.815348 40 H 9.916578 10.623488 10.453093 9.592565 8.845730 41 H 7.508272 8.299540 8.221908 7.371105 6.506011 42 H 4.066172 5.030679 5.128195 4.218377 2.961152 43 H 4.451927 5.693130 6.171848 5.519694 4.205349 21 22 23 24 25 21 C 0.000000 22 C 1.382357 0.000000 23 C 3.786881 2.420458 0.000000 24 C 3.526831 2.221891 1.403943 0.000000 25 C 4.806876 3.604358 2.554014 1.470799 0.000000 26 C 6.020642 4.725536 3.017093 2.505825 1.401290 27 C 7.220831 5.983938 4.401466 3.774759 2.420278 28 C 7.417045 6.329050 5.213156 4.261360 2.790756 29 C 6.478151 5.550688 4.969321 3.756136 2.420837 30 C 5.111953 4.166957 3.794791 2.478069 1.401617 31 C 8.797247 7.743007 6.617113 5.690759 4.220175 32 H 6.599817 7.804513 9.832017 10.003777 11.353273 33 H 4.634540 5.252311 6.574561 7.186386 8.631368 34 H 3.865186 4.575872 6.201220 6.555750 7.928623 35 H 6.019046 7.065960 9.131892 8.887723 9.928794 36 H 1.084960 2.089915 4.456189 3.868465 4.929076 37 H 4.832524 3.483010 1.081597 2.239665 2.943247 38 H 6.200362 4.838590 2.711746 2.744839 2.167535 39 H 8.153752 6.871078 5.054460 4.650395 3.403587 40 H 6.961555 6.193783 5.914573 4.624063 3.404667 41 H 4.487187 3.782688 4.071152 2.670256 2.150039 42 H 2.699635 3.896838 6.097251 5.909661 7.107044 43 H 2.769101 3.486410 5.207622 5.382142 6.696740 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.408854 1.400961 0.000000 29 C 2.793374 2.430851 1.401699 0.000000 30 C 2.418761 2.791711 2.407729 1.384645 0.000000 31 C 3.714707 2.449041 1.429420 2.450318 3.714145 32 H 12.478204 13.733861 13.965514 12.977503 11.645766 33 H 9.468815 10.821950 11.389865 10.712949 9.345580 34 H 8.928282 10.212432 10.596187 9.777592 8.430679 35 H 11.172297 12.203887 12.123431 10.993802 9.843683 36 H 6.252884 7.327279 7.318389 6.231328 4.931469 37 H 2.885381 4.217607 5.264397 5.306220 4.317840 38 H 1.084108 2.128861 3.384017 3.877358 3.409217 39 H 2.146786 1.084025 2.159080 3.412755 3.875724 40 H 3.877561 3.412705 2.159736 1.084199 2.146935 41 H 3.397997 3.875601 3.393760 2.144554 1.083945 42 H 8.300553 9.454195 9.572370 8.564326 7.277177 43 H 7.693210 8.945608 9.312398 8.515397 7.191939 31 32 33 34 35 31 C 0.000000 32 H 15.328195 0.000000 33 H 12.808273 4.161919 0.000000 34 H 11.984302 5.204077 3.817101 0.000000 35 H 13.334371 6.168590 7.334669 4.261854 0.000000 36 H 8.636306 6.794490 5.417225 4.513161 5.853695 37 H 6.595457 10.665147 7.178678 6.942082 10.049942 38 H 4.575919 12.465865 9.187749 8.836830 11.444766 39 H 2.672863 14.611086 11.531043 11.021692 13.168468 40 H 2.674455 13.330562 11.350105 10.299310 11.120169 41 H 4.591902 10.910564 8.931312 7.886958 8.987343 42 H 10.896454 4.587404 3.825827 4.527253 6.169236 43 H 10.686748 5.125540 2.751965 4.496262 7.255624 36 37 38 39 40 36 H 0.000000 37 H 5.534441 0.000000 38 H 6.604424 2.214764 0.000000 39 H 8.326277 4.658675 2.450274 0.000000 40 H 6.557686 6.330876 4.961511 4.307722 0.000000 41 H 4.127966 4.803474 4.303727 4.959624 2.476454 42 H 2.675607 7.070403 8.463777 10.381316 8.909369 43 H 3.310373 6.035538 7.644981 9.760581 9.054161 41 42 43 41 H 0.000000 42 H 6.549551 0.000000 43 H 6.692734 1.780392 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166125 0.0584409 0.0553083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.3138644177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.031144 -0.008279 0.003385 Rot= 0.999999 0.000029 -0.000242 -0.001498 Ang= 0.17 deg. B after Tr= 0.016906 -0.019344 0.009572 Rot= 1.000000 0.000611 -0.000378 -0.000607 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1976 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2509 1729. Error on total polarization charges = 0.00935 SCF Done: E(RPBE1PBE) = -1753.09967924 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000528409 -0.000874884 -0.000589824 2 9 0.000414879 0.000805243 0.000637094 3 9 0.000606773 -0.001526687 0.001326954 4 8 0.001372534 -0.001210045 -0.000558600 5 1 -0.001573291 0.000188204 -0.000609051 6 7 -0.000606601 0.001122732 0.001053021 7 7 -0.000635871 -0.001167804 -0.000641732 8 7 -0.000199441 0.000569396 0.002350455 9 7 -0.000340562 -0.000570763 0.000621840 10 7 0.000166932 0.000040137 -0.000608820 11 6 0.000897758 0.000485076 -0.001500255 12 6 0.000347077 -0.000438584 -0.000618325 13 6 -0.000339465 -0.000196410 -0.001083802 14 6 -0.000018392 0.001851959 -0.001111467 15 6 0.000584730 0.000022842 0.001058573 16 6 -0.000535421 -0.000079833 0.000558359 17 6 -0.000430642 -0.000195135 -0.000603682 18 6 0.000051046 0.000155937 -0.000165758 19 6 -0.000787782 -0.001784443 -0.000379593 20 6 0.001140167 -0.000189734 -0.000250545 21 6 -0.000041049 0.000813443 0.000611974 22 6 0.000875187 0.001125070 -0.000299468 23 6 0.000549987 0.000121156 0.001335538 24 6 -0.000553709 0.000150314 -0.000527708 25 6 0.000094997 -0.000380938 -0.000226764 26 6 -0.000137089 0.000803930 0.000116184 27 6 0.000130283 0.000296918 -0.000665921 28 6 -0.000095063 0.000515106 0.000256707 29 6 0.000148149 -0.000950482 -0.000184584 30 6 0.000009278 0.000007864 0.000118221 31 6 -0.000269126 -0.000241237 0.000998949 32 1 0.000072226 0.000076287 -0.000269888 33 1 -0.000121252 -0.000253406 0.000029427 34 1 0.000267870 -0.000114867 -0.000481266 35 1 -0.000004888 0.000061598 -0.000026101 36 1 -0.000241618 0.000512441 -0.000333424 37 1 -0.000089803 0.000079069 0.000268871 38 1 0.000108601 -0.000291170 -0.000147124 39 1 -0.000062327 0.000038261 0.000300775 40 1 -0.000068348 0.000146423 0.000221572 41 1 0.000100584 -0.000097919 -0.000288219 42 1 -0.000246087 0.000781585 -0.000181177 43 1 -0.000012822 -0.000206654 0.000488584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350455 RMS 0.000657798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004160731 RMS 0.000701200 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.25D-04 DEPred=-8.59D-04 R= 3.78D-01 Trust test= 3.78D-01 RLast= 1.79D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00884 0.01140 0.01142 0.01196 Eigenvalues --- 0.01420 0.01515 0.01564 0.01613 0.01692 Eigenvalues --- 0.01699 0.01743 0.01796 0.01832 0.01963 Eigenvalues --- 0.02046 0.02078 0.02078 0.02094 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02184 0.02211 Eigenvalues --- 0.02212 0.02215 0.02223 0.02256 0.02272 Eigenvalues --- 0.02293 0.02326 0.02454 0.02474 0.02524 Eigenvalues --- 0.02562 0.03258 0.04406 0.05492 0.06702 Eigenvalues --- 0.07224 0.07544 0.09421 0.11287 0.12813 Eigenvalues --- 0.15985 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16147 Eigenvalues --- 0.16306 0.17087 0.19529 0.22002 0.22120 Eigenvalues --- 0.22213 0.22984 0.23471 0.23600 0.23693 Eigenvalues --- 0.23868 0.24087 0.24671 0.24966 0.24971 Eigenvalues --- 0.24983 0.24997 0.24999 0.25000 0.25352 Eigenvalues --- 0.26424 0.27004 0.27889 0.28247 0.34334 Eigenvalues --- 0.34472 0.34952 0.34964 0.35124 0.35303 Eigenvalues --- 0.35363 0.35379 0.35438 0.35521 0.35600 Eigenvalues --- 0.35754 0.35796 0.35835 0.35918 0.38935 Eigenvalues --- 0.39960 0.41031 0.41690 0.42412 0.42467 Eigenvalues --- 0.43861 0.44217 0.45073 0.45500 0.45789 Eigenvalues --- 0.46710 0.46731 0.46760 0.47389 0.48259 Eigenvalues --- 0.48376 0.50606 0.51667 0.52359 0.52581 Eigenvalues --- 0.53956 0.54124 0.54536 0.55776 0.57726 Eigenvalues --- 0.59678 0.63442 1.26806 RFO step: Lambda=-2.07361361D-04 EMin= 2.30179138D-03 Quartic linear search produced a step of -0.30467. Iteration 1 RMS(Cart)= 0.02920171 RMS(Int)= 0.00015615 Iteration 2 RMS(Cart)= 0.00029692 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34009 0.00107 0.00301 -0.00086 0.00215 3.34224 R2 3.17863 0.00121 0.00519 -0.00293 0.00225 3.18088 R3 2.54575 -0.00106 -0.00288 0.00180 -0.00108 2.54467 R4 2.58873 0.00039 -0.00518 0.00621 0.00102 2.58975 R5 1.82365 0.00153 0.00111 0.00088 0.00200 1.82565 R6 2.65457 0.00111 0.00318 -0.00236 0.00082 2.65538 R7 2.56767 -0.00037 0.00003 -0.00061 -0.00057 2.56710 R8 2.49519 0.00006 -0.00058 -0.00005 -0.00063 2.49456 R9 2.55071 0.00085 0.00105 -0.00063 0.00041 2.55112 R10 2.49438 0.00002 -0.00031 0.00032 0.00002 2.49440 R11 2.54219 0.00036 0.00076 0.00010 0.00086 2.54305 R12 2.72364 -0.00054 -0.00107 0.00014 -0.00093 2.72271 R13 2.53395 0.00026 -0.00206 0.00269 0.00063 2.53458 R14 2.52939 -0.00048 0.00215 -0.00280 -0.00064 2.52875 R15 2.19632 -0.00058 -0.00012 -0.00022 -0.00034 2.19598 R16 2.04360 0.00028 0.00026 0.00011 0.00036 2.04396 R17 2.04083 0.00024 0.00028 0.00015 0.00043 2.04126 R18 2.92628 -0.00063 -0.00163 0.00073 -0.00090 2.92537 R19 2.05466 0.00067 0.00059 0.00053 0.00112 2.05578 R20 2.06392 0.00042 0.00041 0.00057 0.00099 2.06491 R21 2.96613 -0.00326 0.00035 -0.00811 -0.00776 2.95838 R22 2.78628 0.00139 -0.00043 0.00301 0.00258 2.78886 R23 2.64142 0.00027 -0.00028 0.00093 0.00066 2.64208 R24 2.64042 -0.00301 -0.00046 -0.00363 -0.00410 2.63633 R25 2.61942 0.00038 0.00049 0.00006 0.00057 2.61999 R26 2.04709 0.00012 0.00020 0.00002 0.00022 2.04731 R27 2.63922 -0.00030 0.00200 -0.00308 -0.00107 2.63815 R28 2.61455 -0.00041 -0.00492 0.00471 -0.00023 2.61432 R29 2.05958 0.00005 -0.00040 0.00052 0.00012 2.05970 R30 2.58666 -0.00007 -0.00271 0.00287 0.00015 2.58681 R31 2.61228 0.00060 0.00163 -0.00086 0.00077 2.61304 R32 2.05028 0.00046 0.00015 0.00049 0.00064 2.05092 R33 2.65307 -0.00039 -0.00371 0.00337 -0.00034 2.65273 R34 2.04392 0.00010 -0.00006 0.00029 0.00023 2.04415 R35 2.77941 -0.00017 0.00015 -0.00046 -0.00031 2.77910 R36 2.64805 -0.00032 -0.00007 -0.00048 -0.00055 2.64750 R37 2.64867 -0.00024 0.00023 -0.00086 -0.00063 2.64804 R38 2.61852 0.00005 -0.00044 0.00074 0.00030 2.61882 R39 2.04867 0.00032 0.00041 0.00024 0.00065 2.04932 R40 2.64743 -0.00024 0.00029 -0.00088 -0.00060 2.64684 R41 2.04851 0.00021 0.00027 0.00017 0.00044 2.04895 R42 2.64883 -0.00022 -0.00009 -0.00033 -0.00042 2.64840 R43 2.70121 0.00031 -0.00014 0.00084 0.00070 2.70191 R44 2.61660 0.00020 -0.00019 0.00071 0.00053 2.61713 R45 2.04884 0.00019 0.00030 0.00005 0.00035 2.04919 R46 2.04836 0.00017 0.00009 0.00030 0.00040 2.04876 A1 1.55486 0.00009 -0.00105 0.00206 0.00099 1.55585 A2 1.91224 -0.00086 -0.00277 -0.00157 -0.00433 1.90791 A3 1.78397 0.00124 0.00218 -0.00077 0.00141 1.78537 A4 1.78200 0.00126 0.00242 -0.00083 0.00158 1.78358 A5 1.91877 -0.00096 -0.00170 0.00033 -0.00137 1.91740 A6 2.11321 0.00012 -0.00048 -0.00003 -0.00051 2.11270 A7 2.25055 0.00083 0.00206 -0.00029 0.00177 2.25233 A8 1.95552 0.00077 -0.00001 0.00237 0.00235 1.95787 A9 2.01438 -0.00133 -0.00262 0.00106 -0.00157 2.01282 A10 2.14964 0.00062 0.00110 -0.00044 0.00065 2.15029 A11 2.11911 0.00072 0.00153 -0.00056 0.00096 2.12007 A12 1.92564 -0.00021 -0.00028 0.00022 -0.00006 1.92558 A13 2.21732 0.00001 0.00025 -0.00103 -0.00077 2.21654 A14 2.14022 0.00020 0.00003 0.00081 0.00084 2.14106 A15 1.95456 0.00025 0.00091 0.00017 0.00107 1.95564 A16 1.88037 -0.00018 -0.00050 -0.00224 -0.00275 1.87762 A17 1.90616 0.00027 0.00162 0.00137 0.00299 1.90915 A18 1.92551 -0.00038 -0.00101 -0.00238 -0.00339 1.92212 A19 1.88506 -0.00015 -0.00087 0.00145 0.00058 1.88564 A20 1.91201 0.00021 -0.00013 0.00172 0.00160 1.91361 A21 1.83375 0.00040 0.00074 0.00331 0.00407 1.83782 A22 1.95460 -0.00008 -0.00175 0.00158 -0.00016 1.95445 A23 1.95430 0.00107 0.00227 0.00489 0.00718 1.96148 A24 1.93530 -0.00054 -0.00289 -0.00213 -0.00504 1.93026 A25 1.93860 -0.00030 0.00283 -0.00427 -0.00146 1.93714 A26 1.84949 -0.00055 -0.00122 -0.00344 -0.00469 1.84479 A27 2.08296 0.00310 0.00185 0.00519 0.00704 2.08999 A28 2.13821 -0.00416 -0.00513 -0.00385 -0.00898 2.12923 A29 2.06086 0.00106 0.00305 -0.00135 0.00173 2.06259 A30 2.07598 -0.00073 0.00164 -0.00323 -0.00154 2.07444 A31 2.13470 0.00055 -0.00140 0.00323 0.00181 2.13651 A32 2.07150 0.00017 -0.00053 -0.00006 -0.00061 2.07089 A33 2.06343 0.00043 0.00118 -0.00019 0.00097 2.06440 A34 2.09188 -0.00031 0.00038 -0.00171 -0.00134 2.09054 A35 2.12657 -0.00012 -0.00155 0.00176 0.00024 2.12681 A36 2.07538 -0.00034 -0.00671 0.00649 -0.00022 2.07516 A37 2.06246 0.00021 0.00386 -0.00372 0.00014 2.06260 A38 2.14398 0.00012 0.00269 -0.00275 -0.00005 2.14393 A39 2.07989 0.00051 0.01390 -0.01352 0.00034 2.08022 A40 2.05533 -0.00243 0.00338 -0.00874 -0.00536 2.04997 A41 2.08354 0.00283 0.00743 -0.00113 0.00630 2.08984 A42 2.14326 -0.00038 -0.01076 0.01017 -0.00062 2.14264 A43 2.22615 0.00221 0.00199 0.00324 0.00522 2.23137 A44 2.04548 -0.00142 -0.00008 -0.00386 -0.00394 2.04154 A45 2.01155 -0.00079 -0.00191 0.00061 -0.00130 2.01025 A46 1.96927 -0.00081 0.00019 -0.00275 -0.00257 1.96671 A47 2.18805 0.00153 0.00036 0.00323 0.00359 2.19163 A48 2.12423 -0.00071 -0.00050 -0.00024 -0.00074 2.12349 A49 1.94961 -0.00027 -0.00057 -0.00034 -0.00092 1.94869 A50 2.09728 0.00042 0.00043 0.00136 0.00179 2.09907 A51 2.23629 -0.00015 0.00011 -0.00102 -0.00090 2.23539 A52 1.99542 0.00022 0.00144 -0.00126 0.00018 1.99559 A53 2.10010 -0.00033 -0.00208 0.00150 -0.00058 2.09953 A54 2.18756 0.00011 0.00066 -0.00021 0.00045 2.18801 A55 2.12016 0.00045 0.00045 0.00114 0.00159 2.12175 A56 2.08088 -0.00018 0.00027 -0.00093 -0.00066 2.08022 A57 2.08215 -0.00027 -0.00071 -0.00022 -0.00093 2.08122 A58 2.10405 0.00019 0.00046 0.00014 0.00061 2.10465 A59 2.10972 -0.00022 -0.00082 -0.00008 -0.00090 2.10883 A60 2.06940 0.00003 0.00035 -0.00007 0.00028 2.06968 A61 2.08803 0.00026 0.00046 0.00034 0.00079 2.08883 A62 2.09880 0.00011 0.00031 0.00049 0.00080 2.09960 A63 2.09635 -0.00036 -0.00077 -0.00083 -0.00159 2.09476 A64 2.09965 -0.00053 -0.00103 -0.00072 -0.00176 2.09790 A65 2.09131 0.00010 0.00027 0.00020 0.00046 2.09178 A66 2.09222 0.00043 0.00077 0.00053 0.00129 2.09351 A67 2.08677 0.00037 0.00072 0.00060 0.00132 2.08809 A68 2.09610 -0.00039 -0.00082 -0.00086 -0.00168 2.09442 A69 2.10032 0.00002 0.00011 0.00026 0.00036 2.10068 A70 2.10572 -0.00002 0.00011 -0.00015 -0.00004 2.10568 A71 2.08074 -0.00027 -0.00098 -0.00034 -0.00132 2.07942 A72 2.09673 0.00029 0.00087 0.00049 0.00136 2.09808 A73 3.13552 0.00054 0.00277 0.01510 0.01787 3.15340 A74 3.14086 0.00003 0.00022 0.00092 0.00114 3.14200 D1 0.00305 -0.00037 -0.00428 -0.00675 -0.01103 -0.00798 D2 3.08383 -0.00023 -0.00327 -0.00239 -0.00566 3.07817 D3 -0.00946 0.00040 0.00462 0.00713 0.01177 0.00231 D4 3.13250 0.00008 -0.00018 0.00280 0.00262 3.13512 D5 -2.89918 0.00064 0.00063 0.01436 0.01500 -2.88418 D6 -0.79687 0.00019 -0.00335 0.01472 0.01137 -0.78550 D7 1.27785 0.00017 -0.00457 0.01475 0.01017 1.28802 D8 0.00592 -0.00026 -0.00162 -0.00417 -0.00579 0.00013 D9 3.13662 0.00001 -0.00034 0.00117 0.00083 3.13745 D10 -0.00608 0.00010 0.00033 0.00142 0.00175 -0.00433 D11 3.13947 0.00001 -0.00034 -0.00005 -0.00038 3.13909 D12 -0.00086 -0.00022 -0.00181 -0.00380 -0.00560 -0.00646 D13 -3.10691 -0.00016 0.00103 -0.00398 -0.00294 -3.10984 D14 -0.00322 0.00031 0.00215 0.00500 0.00716 0.00394 D15 -3.13413 0.00004 0.00090 -0.00023 0.00067 -3.13346 D16 0.00466 0.00007 0.00095 0.00153 0.00248 0.00714 D17 -3.14068 0.00015 0.00158 0.00292 0.00450 -3.13617 D18 3.10711 -0.00002 -0.00228 0.00175 -0.00053 3.10658 D19 -0.03823 0.00006 -0.00164 0.00313 0.00150 -0.03673 D20 1.78900 -0.00032 -0.00232 -0.00511 -0.00744 1.78156 D21 -0.33149 0.00013 -0.00129 -0.00076 -0.00205 -0.33353 D22 -2.40698 -0.00016 -0.00175 -0.00229 -0.00404 -2.41102 D23 -1.30963 -0.00020 0.00123 -0.00536 -0.00413 -1.31375 D24 2.85307 0.00025 0.00226 -0.00100 0.00126 2.85434 D25 0.77758 -0.00005 0.00180 -0.00253 -0.00073 0.77685 D26 0.00458 0.00022 0.00265 0.00439 0.00703 0.01161 D27 -3.07873 0.00000 0.00166 0.00007 0.00173 -3.07700 D28 -0.01209 0.00008 0.00094 0.00116 0.00209 -0.00999 D29 -3.13913 -0.00005 -0.00102 -0.00109 -0.00212 -3.14125 D30 1.14271 -0.00025 0.00036 0.00580 0.00616 1.14888 D31 -0.97231 -0.00009 0.00358 0.00305 0.00663 -0.96568 D32 -3.02400 0.00112 0.00516 0.01138 0.01653 -3.00748 D33 -3.04617 -0.00057 -0.00036 0.00146 0.00110 -3.04507 D34 1.12200 -0.00042 0.00285 -0.00129 0.00156 1.12356 D35 -0.92970 0.00079 0.00443 0.00704 0.01146 -0.91824 D36 -0.95683 -0.00064 -0.00164 0.00304 0.00141 -0.95542 D37 -3.07185 -0.00048 0.00158 0.00029 0.00188 -3.06998 D38 1.15964 0.00073 0.00316 0.00862 0.01177 1.17141 D39 -0.05285 0.00025 0.01442 0.00469 0.01910 -0.03375 D40 3.14152 0.00032 0.01883 0.00479 0.02363 -3.11804 D41 1.98933 0.00034 0.01240 0.00845 0.02084 2.01017 D42 -1.09948 0.00042 0.01681 0.00855 0.02536 -1.07412 D43 -2.18849 -0.00066 0.01347 -0.00000 0.01346 -2.17503 D44 1.00589 -0.00059 0.01788 0.00010 0.01798 1.02387 D45 0.09597 0.00043 0.00590 0.00380 0.00970 0.10567 D46 -3.04264 0.00050 0.00702 0.00698 0.01399 -3.02865 D47 -1.94817 -0.00055 0.00161 -0.00070 0.00092 -1.94725 D48 1.19641 -0.00048 0.00272 0.00248 0.00521 1.20162 D49 2.23179 0.00061 0.00428 0.00639 0.01066 2.24246 D50 -0.90682 0.00068 0.00540 0.00957 0.01496 -0.89186 D51 -3.11265 0.00017 0.00161 0.00237 0.00401 -3.10864 D52 -0.01991 -0.00010 -0.00436 0.00075 -0.00361 -0.02352 D53 -0.02150 -0.00007 -0.00292 0.00219 -0.00068 -0.02218 D54 3.07124 -0.00033 -0.00889 0.00056 -0.00830 3.06294 D55 0.06944 -0.00037 -0.00144 -0.00871 -0.01013 0.05931 D56 -3.12190 0.00009 -0.00012 -0.00169 -0.00179 -3.12369 D57 -3.02001 -0.00036 0.00296 -0.00880 -0.00583 -3.02584 D58 0.07184 0.00010 0.00427 -0.00178 0.00251 0.07435 D59 3.13722 0.00001 -0.00147 0.00409 0.00263 3.13986 D60 -0.05921 0.00001 -0.00117 0.00100 -0.00014 -0.05935 D61 0.04270 0.00025 0.00432 0.00556 0.00989 0.05259 D62 3.12945 0.00025 0.00462 0.00248 0.00712 3.13657 D63 -3.10529 -0.00003 0.00327 -0.00689 -0.00360 -3.10888 D64 0.09081 0.00001 0.00605 -0.00710 -0.00104 0.08977 D65 0.09202 -0.00005 0.00295 -0.00380 -0.00085 0.09117 D66 -2.99507 -0.00001 0.00572 -0.00401 0.00171 -2.99337 D67 -0.04186 0.00006 -0.00138 0.00397 0.00258 -0.03928 D68 3.04254 0.00003 -0.00427 0.00417 -0.00010 3.04245 D69 3.05144 0.00022 -0.00095 0.00563 0.00472 3.05615 D70 -0.03964 -0.00009 -0.00217 -0.00129 -0.00348 -0.04312 D71 0.08458 0.00002 -0.00019 0.00053 0.00034 0.08492 D72 -3.12291 0.00018 0.00092 0.00520 0.00612 -3.11678 D73 -3.05995 -0.00005 -0.00128 -0.00260 -0.00389 -3.06383 D74 0.01575 0.00011 -0.00017 0.00206 0.00189 0.01765 D75 0.01449 -0.00037 -0.00427 -0.00642 -0.01069 0.00380 D76 3.14068 -0.00023 -0.00221 -0.00403 -0.00624 3.13444 D77 -3.12750 -0.00002 0.00100 -0.00166 -0.00065 -3.12816 D78 -0.00131 0.00012 0.00307 0.00074 0.00380 0.00249 D79 -3.06000 0.00007 0.00357 -0.00190 0.00168 -3.05832 D80 0.08133 0.00005 0.00345 -0.00222 0.00124 0.08257 D81 0.09786 -0.00008 0.00138 -0.00441 -0.00303 0.09483 D82 -3.04400 -0.00010 0.00125 -0.00472 -0.00347 -3.04747 D83 -3.13933 0.00001 0.00024 -0.00007 0.00017 -3.13916 D84 0.00856 0.00002 0.00070 -0.00013 0.00057 0.00913 D85 0.00253 0.00002 0.00036 0.00025 0.00062 0.00314 D86 -3.13277 0.00003 0.00082 0.00019 0.00101 -3.13176 D87 3.13976 -0.00001 -0.00019 -0.00011 -0.00030 3.13946 D88 -0.00041 -0.00001 -0.00039 0.00016 -0.00023 -0.00063 D89 -0.00209 -0.00002 -0.00031 -0.00042 -0.00073 -0.00282 D90 3.14093 -0.00002 -0.00051 -0.00015 -0.00065 3.14027 D91 -0.00119 -0.00000 -0.00013 0.00011 -0.00002 -0.00121 D92 -3.14066 0.00000 0.00007 0.00000 0.00008 -3.14059 D93 3.13425 -0.00001 -0.00059 0.00017 -0.00041 3.13384 D94 -0.00522 -0.00001 -0.00038 0.00007 -0.00032 -0.00554 D95 -0.00061 -0.00001 -0.00016 -0.00031 -0.00047 -0.00108 D96 -3.14145 -0.00001 -0.00005 -0.00020 -0.00025 3.14148 D97 3.13886 -0.00002 -0.00036 -0.00020 -0.00056 3.13830 D98 -0.00197 -0.00001 -0.00026 -0.00009 -0.00034 -0.00232 D99 0.00105 0.00001 0.00022 0.00014 0.00036 0.00140 D100 -3.14141 0.00001 0.00016 0.00016 0.00032 -3.14109 D101 -3.14130 0.00001 0.00011 0.00003 0.00014 -3.14116 D102 -0.00057 0.00000 0.00005 0.00005 0.00010 -0.00047 D103 0.00032 0.00000 0.00002 0.00023 0.00025 0.00057 D104 3.14047 0.00000 0.00022 -0.00005 0.00017 3.14064 D105 -3.14041 0.00001 0.00008 0.00021 0.00029 -3.14012 D106 -0.00026 0.00001 0.00028 -0.00007 0.00021 -0.00004 Item Value Threshold Converged? Maximum Force 0.004161 0.000002 NO RMS Force 0.000701 0.000001 NO Maximum Displacement 0.117432 0.000006 NO RMS Displacement 0.029201 0.000004 NO Predicted change in Energy=-1.769671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190215 5.346380 7.728194 2 9 0 -0.352706 7.434672 1.472178 3 9 0 2.982627 10.146428 4.803268 4 8 0 2.720760 5.918856 5.036197 5 1 0 1.774406 5.731037 4.986488 6 7 0 5.153100 6.098189 1.618584 7 7 0 4.910222 8.154467 2.532111 8 7 0 4.745187 7.195072 3.467428 9 7 0 1.879053 7.717857 8.746001 10 7 0 -0.103314 9.171387 15.936229 11 6 0 5.154665 7.445601 1.445786 12 6 0 4.887660 5.980247 2.906297 13 6 0 4.414822 7.533128 4.828484 14 6 0 2.914505 7.307044 5.135669 15 6 0 2.019827 8.097617 4.123071 16 6 0 1.192917 7.400606 3.236978 17 6 0 0.438134 8.117756 2.321443 18 6 0 0.428459 9.513698 2.307044 19 6 0 1.276746 10.196976 3.159946 20 6 0 2.066388 9.488470 4.025000 21 6 0 2.563703 7.829232 6.470678 22 6 0 2.202010 7.109945 7.594883 23 6 0 1.759412 5.496961 9.348400 24 6 0 1.637633 6.842633 9.729039 25 6 0 1.266571 7.317493 11.070526 26 6 0 1.104195 6.431233 12.143359 27 6 0 0.751323 6.900627 13.398605 28 6 0 0.556819 8.273551 13.596232 29 6 0 0.719320 9.169185 12.530603 30 6 0 1.071743 8.689229 11.280223 31 6 0 0.192559 8.761767 14.889777 32 1 0 5.345045 7.920306 0.492732 33 1 0 4.791620 5.063145 3.468888 34 1 0 1.158186 6.318260 3.204489 35 1 0 -0.289488 10.016774 1.659394 36 1 0 2.581693 8.906883 6.598031 37 1 0 1.604217 4.615247 9.955530 38 1 0 1.257458 5.365723 12.012060 39 1 0 0.627815 6.210634 14.225809 40 1 0 0.568379 10.231514 12.687346 41 1 0 1.199043 9.373690 10.449139 42 1 0 4.674511 8.578679 4.979652 43 1 0 4.997563 6.907801 5.509202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068603 0.000000 3 F 5.676581 5.438219 0.000000 4 O 2.802865 4.944302 4.242074 0.000000 5 H 2.799609 4.447172 4.581380 0.966092 0.000000 6 N 6.831635 5.667586 5.589401 4.198633 4.784679 7 N 6.502543 5.416639 3.583529 4.007761 4.661579 8 N 5.300912 5.479685 3.688033 2.861480 3.643691 9 N 2.599357 7.613767 4.760355 4.208030 4.253510 10 N 9.341456 14.570077 11.593816 11.720284 11.630077 11 C 7.256951 5.507445 4.825442 4.598466 5.186757 12 C 5.561356 5.624366 4.958297 3.039030 3.752553 13 C 4.258997 5.831278 2.980127 2.349226 3.200671 14 C 3.330163 4.910410 2.859585 1.405168 1.950867 15 C 4.538199 3.618790 2.363742 2.464164 2.531091 16 C 5.038399 2.346195 3.632611 2.786947 2.487242 17 C 6.323233 1.346582 4.092604 4.173180 3.818967 18 C 7.061104 2.372672 3.627017 5.062194 4.826957 19 C 6.725444 3.624086 2.369197 4.889561 4.850621 20 C 5.557507 4.072715 1.370439 3.767342 3.889474 21 C 2.808094 5.800527 2.885334 2.394146 2.688537 22 C 1.768636 6.642254 4.197941 2.869611 2.981268 23 C 1.683251 8.381565 6.616043 4.438161 4.368214 24 C 2.558809 8.513972 6.081718 4.904008 4.873002 25 C 3.988683 9.734684 7.087048 6.362702 6.307952 26 C 4.674402 10.816818 8.438491 7.306680 7.222207 27 C 6.053070 11.989318 9.454828 8.647105 8.554435 28 C 6.757972 12.187027 9.311736 9.137911 9.059503 29 C 6.311934 11.244845 8.111059 8.410501 8.357497 30 C 5.004251 9.990030 6.908390 7.027238 6.989688 31 C 8.181917 13.494089 10.556488 10.562527 10.476769 32 H 8.302406 5.801683 5.396050 5.615670 6.142980 33 H 4.998921 6.006254 5.558128 2.734440 3.442785 34 H 4.740626 2.555401 4.532058 2.440556 1.974861 35 H 8.049338 2.589652 4.539548 6.103878 5.804890 36 H 3.756023 6.087074 2.217746 3.374459 3.651682 37 H 2.416397 9.151281 7.683735 5.210172 5.095619 38 H 4.384281 10.861044 8.820319 7.149117 7.054032 39 H 6.738474 12.849699 10.479498 9.429449 9.322539 40 H 7.147593 11.595289 8.245879 9.042779 9.000668 41 H 4.960362 9.314158 5.971111 6.599352 6.590943 42 H 4.916702 6.235707 2.313313 3.300757 4.064445 43 H 3.904250 6.723135 3.879048 2.526971 3.470843 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188098 1.349997 0.000000 9 N 8.008919 6.927557 6.029209 0.000000 10 N 15.558580 14.347127 13.523490 7.598810 0.000000 11 C 1.358448 1.319979 2.077853 8.006053 15.511209 12 C 1.320066 2.206299 1.345722 6.795083 14.313362 13 C 3.592710 2.429981 1.440796 4.670245 12.102870 14 C 4.340798 3.388145 2.479307 3.778284 11.368162 15 C 4.481916 3.299814 2.944833 4.640638 12.050370 16 C 4.471973 3.857914 3.565666 5.560645 12.887469 17 C 5.177217 4.477198 4.551410 6.596295 13.666225 18 C 5.870427 4.688749 5.035540 6.840281 13.643850 19 C 5.848245 4.215231 4.597397 6.141077 12.891463 20 C 5.178093 3.477884 3.570228 5.045593 12.111380 21 C 5.765787 4.596111 3.765705 2.378707 9.925272 22 C 6.741568 5.835846 4.848802 1.341242 8.896186 23 C 8.463371 7.965659 6.810599 2.304252 7.769856 24 C 8.870862 8.014145 6.999205 1.338157 6.854429 25 C 10.292280 9.321011 8.361989 2.436974 5.384104 26 C 11.281642 10.480051 9.439918 3.714545 4.832430 27 C 12.601129 11.702532 10.708217 4.856579 3.510882 28 C 13.012381 11.890377 11.013547 5.057849 2.591809 29 C 12.172165 10.888671 10.111670 4.215987 3.503572 30 C 10.803621 9.568142 8.761647 2.831535 4.826140 31 C 14.416178 13.241490 12.395604 6.456004 1.162064 32 H 2.150464 2.098325 3.120034 8.953800 16.424111 33 H 2.150723 3.232319 2.132434 6.586233 14.009733 34 H 4.303820 4.231019 3.701961 5.760805 13.108353 35 H 6.706619 5.591674 6.048053 7.759355 14.303055 36 H 6.268636 4.745512 4.172731 2.553676 9.720142 37 H 9.181413 8.863571 7.656151 3.341360 7.709919 38 H 11.123708 10.535142 9.408587 4.072598 5.633284 39 H 13.395259 12.603969 11.561341 5.819416 3.496591 40 H 12.673656 11.238084 10.567525 4.854950 3.482855 41 H 10.214802 8.828289 8.128087 2.470805 5.643157 42 H 4.204600 2.495190 2.050898 4.768750 11.967685 43 H 3.977005 3.228757 2.077272 4.567074 11.826482 11 12 13 14 15 11 C 0.000000 12 C 2.086060 0.000000 13 C 3.463765 2.515913 0.000000 14 C 4.318883 3.259422 1.548040 0.000000 15 C 4.173750 3.766731 2.559738 1.565506 0.000000 16 C 4.348084 3.972140 3.595987 2.564692 1.398129 17 C 4.843989 4.970844 4.737203 3.835301 2.397503 18 C 5.230278 5.720914 5.115800 4.364730 2.799230 19 C 5.054370 5.557323 4.441579 3.864898 2.426332 20 C 4.512551 4.638826 3.159762 2.590657 1.395083 21 C 5.666550 4.639432 2.492212 1.475801 2.424683 22 C 6.829511 5.520124 3.567714 2.567924 3.614162 23 C 8.819084 7.177757 5.623772 4.728397 5.842541 24 C 9.019166 7.606326 5.674945 4.790108 5.757425 25 C 10.381199 9.030789 6.994360 6.159410 7.031580 26 C 11.483611 9.992063 8.104433 7.290541 8.242587 27 C 12.749757 11.315693 9.341748 8.551061 9.438084 28 C 13.017642 11.759683 9.607592 8.835946 9.587081 29 C 12.063009 10.962284 8.698050 7.935456 8.574741 30 C 10.720681 9.592833 7.357831 6.562145 7.243873 31 C 14.390819 13.167559 10.980286 10.230730 10.940839 32 H 1.081620 3.130227 4.451288 5.276407 4.926243 33 H 3.146560 1.080190 2.844520 3.367017 4.161588 34 H 4.509521 3.756614 3.836527 2.791381 2.179984 35 H 6.024563 6.682154 6.192105 5.449100 3.884045 36 H 5.941478 5.245149 2.894627 2.192887 2.663838 37 H 9.645326 7.895309 6.534533 5.673948 6.805675 38 H 11.452522 9.821962 8.140661 7.334800 8.383353 39 H 13.614201 12.096723 10.217638 9.437251 10.371293 40 H 12.456645 11.506450 9.156316 8.431172 8.944665 41 H 10.021219 9.056259 6.732063 5.953722 6.505474 42 H 3.742008 3.331078 1.087873 2.176928 2.830636 43 H 4.101860 2.765420 1.092702 2.153614 3.493413 16 17 18 19 20 16 C 0.000000 17 C 1.386437 0.000000 18 C 2.431940 1.396050 0.000000 19 C 2.798687 2.393639 1.383438 0.000000 20 C 2.396478 2.726201 2.373778 1.368881 0.000000 21 C 3.538303 4.670914 4.973182 4.268889 2.996954 22 C 4.482643 5.651204 6.073282 5.482202 4.291834 23 C 6.426061 7.615278 8.215005 7.785889 6.660703 24 C 6.531153 7.611650 7.980144 7.384771 6.302408 25 C 7.834335 8.824578 9.073278 8.418361 7.415678 26 C 8.959419 9.987894 10.330117 9.742295 8.728131 27 C 10.183499 11.148229 11.399786 10.769036 9.812787 28 C 10.415411 11.276490 11.357826 10.636443 9.765413 29 C 9.472256 10.267011 10.233497 9.443321 8.617530 30 C 8.146718 8.999321 9.033909 8.261612 7.366570 31 C 11.774599 12.587218 12.607387 11.866938 11.049104 32 H 5.004112 5.240320 5.477540 5.371062 5.068101 33 H 4.297460 5.440599 6.339912 6.229447 5.226821 34 H 1.083390 2.129890 3.398343 3.880783 3.398279 35 H 3.395678 2.138693 1.089947 2.176515 3.380140 36 H 3.936273 4.848378 4.839133 3.897135 2.687800 37 H 7.284664 8.479776 9.158415 8.800165 7.689804 38 H 9.008162 10.107079 10.586797 10.084707 9.024663 39 H 11.067510 12.057654 12.369597 11.779871 10.810651 40 H 9.885017 10.580023 10.406033 9.553761 8.822266 41 H 7.477190 8.259285 8.179677 7.335951 6.483442 42 H 4.067710 5.022491 5.103533 4.180314 2.922565 43 H 4.458833 5.693347 6.158021 5.493829 4.177858 21 22 23 24 25 21 C 0.000000 22 C 1.382763 0.000000 23 C 3.790469 2.423310 0.000000 24 C 3.528159 2.223646 1.403763 0.000000 25 C 4.806562 3.605304 2.554007 1.470635 0.000000 26 C 6.021950 4.728053 3.018936 2.506541 1.400997 27 C 7.221025 5.985942 4.403486 3.775530 2.420581 28 C 7.416099 6.330626 5.215339 4.262730 2.792308 29 C 6.474560 5.549791 4.969250 3.755650 2.420759 30 C 5.108548 4.165738 3.794128 2.477159 1.401281 31 C 8.796202 7.744797 6.619732 5.692497 4.222097 32 H 6.593936 7.808706 9.856582 10.010777 11.352843 33 H 4.650333 5.283872 6.629565 7.232130 8.677152 34 H 3.863483 4.581691 6.227651 6.563123 7.929990 35 H 6.006204 7.063091 9.151367 8.883026 9.913468 36 H 1.085299 2.089703 4.457381 3.867246 4.925334 37 H 4.836787 3.486191 1.081717 2.239121 2.942679 38 H 6.203392 4.842101 2.713719 2.745538 2.167020 39 H 8.155340 6.874302 5.057565 4.651891 3.404255 40 H 6.956957 6.192425 5.914653 4.623786 3.404864 41 H 4.480603 3.778526 4.068743 2.667800 2.149099 42 H 2.690787 3.887141 6.089395 5.898572 7.092488 43 H 2.774373 3.493715 5.216851 5.394479 6.709432 26 27 28 29 30 26 C 0.000000 27 C 1.385818 0.000000 28 C 2.409273 1.400646 0.000000 29 C 2.791857 2.429158 1.401474 0.000000 30 C 2.417561 2.790933 2.408699 1.384923 0.000000 31 C 3.715545 2.449418 1.429789 2.451360 3.715791 32 H 12.487564 13.736942 13.955414 12.956364 11.628513 33 H 9.524454 10.876563 11.436929 10.749785 9.380987 34 H 8.939747 10.218840 10.591181 9.762007 8.417033 35 H 11.167452 12.190273 12.093104 10.950767 9.806920 36 H 6.250000 7.322781 7.312731 6.223556 4.924453 37 H 2.886941 4.219616 5.266398 5.305884 4.316905 38 H 1.084454 2.129462 3.384666 3.876184 3.408191 39 H 2.147602 1.084255 2.158017 3.411029 3.875175 40 H 3.876229 3.410889 2.158663 1.084387 2.147560 41 H 3.396679 3.875028 3.395136 2.145798 1.084155 42 H 8.287181 9.438539 9.554786 8.544536 7.258743 43 H 7.706976 8.959536 9.326604 8.527444 7.203488 31 32 33 34 35 31 C 0.000000 32 H 15.314407 0.000000 33 H 12.855655 4.162590 0.000000 34 H 11.977024 5.239271 3.853188 0.000000 35 H 13.298513 6.124071 7.323276 4.261700 0.000000 36 H 8.630299 6.773782 5.426752 4.499274 5.819423 37 H 6.597969 10.698679 7.241317 6.976800 10.079111 38 H 4.576939 12.487160 9.250278 8.859486 11.454389 39 H 2.671812 14.620965 11.591606 11.034598 13.162178 40 H 2.674341 13.299129 11.381027 10.275505 11.063354 41 H 4.594205 10.882633 8.956077 7.862714 8.938059 42 H 10.878050 4.584269 3.828198 4.541501 6.142761 43 H 10.701422 5.129413 2.758270 4.516644 7.241522 36 37 38 39 40 36 H 0.000000 37 H 5.535919 0.000000 38 H 6.603417 2.216478 0.000000 39 H 8.322883 4.661963 2.451735 0.000000 40 H 6.548880 6.330738 4.960520 4.305563 0.000000 41 H 4.118332 4.801104 4.302317 4.959280 2.478542 42 H 2.665850 7.063628 8.453052 10.367004 8.888235 43 H 3.319384 6.044869 7.658561 9.775478 9.065897 41 42 43 41 H 0.000000 42 H 6.528875 0.000000 43 H 6.701667 1.782306 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3164064 0.0584653 0.0553389 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.9010124067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.017831 0.003940 0.001605 Rot= 1.000000 -0.000016 0.000111 0.000791 Ang= -0.09 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2175 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3409. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3344 2676. EnCoef did 8 forward-backward iterations Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1753.09983854 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000305280 -0.000503662 -0.000805084 2 9 0.000393089 0.000409041 0.000351181 3 9 -0.000111877 -0.000096354 0.000400720 4 8 0.000329386 -0.000732451 0.000547654 5 1 -0.000325985 0.000057428 0.000005894 6 7 0.000063717 0.000526931 0.000695511 7 7 0.000446930 -0.000641063 -0.000309382 8 7 -0.000419084 -0.000145802 0.001285066 9 7 0.000089439 -0.000000565 0.000194181 10 7 0.000032691 -0.000506971 0.000007973 11 6 -0.000252067 0.000453197 -0.001040889 12 6 0.000089311 -0.000273416 -0.000270896 13 6 0.000185369 0.000024472 -0.000435368 14 6 0.000454054 0.001137150 -0.000920479 15 6 -0.000110667 -0.000813429 0.000285419 16 6 -0.000098358 0.000155244 0.000287527 17 6 -0.000406300 -0.000543602 -0.000145827 18 6 0.000128235 0.000650308 0.000072593 19 6 -0.000071840 -0.001005989 -0.000129172 20 6 -0.000015091 0.000697871 -0.000263089 21 6 -0.000370213 0.000062317 0.000529583 22 6 -0.000272620 0.000475478 0.000137305 23 6 -0.000190868 0.000230215 0.000371496 24 6 0.000162201 -0.000081235 -0.000530535 25 6 0.000083181 -0.000264010 -0.000044534 26 6 -0.000099834 0.000204154 0.000195632 27 6 0.000126946 -0.000099716 -0.000502508 28 6 -0.000074408 -0.000326500 0.000417661 29 6 0.000070538 -0.000215395 -0.000213089 30 6 -0.000101668 0.000318040 0.000281898 31 6 -0.000012922 0.000998663 -0.000207588 32 1 0.000049896 0.000040853 -0.000099905 33 1 -0.000042981 -0.000081102 0.000063474 34 1 0.000045927 -0.000085097 -0.000290705 35 1 0.000036757 0.000037282 0.000002031 36 1 0.000031412 0.000099120 -0.000046175 37 1 -0.000038836 0.000049091 0.000052789 38 1 0.000025017 -0.000103489 -0.000045945 39 1 -0.000009641 -0.000022157 0.000065804 40 1 -0.000020842 0.000078806 0.000057722 41 1 0.000029409 -0.000041761 -0.000041288 42 1 -0.000054874 -0.000006227 0.000000289 43 1 -0.000077812 -0.000115669 0.000033056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285066 RMS 0.000366344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042855 RMS 0.000242258 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.59D-04 DEPred=-1.77D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 4.2426D-01 2.4197D-01 Trust test= 9.00D-01 RLast= 8.07D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00828 0.01137 0.01145 0.01195 Eigenvalues --- 0.01410 0.01434 0.01561 0.01591 0.01692 Eigenvalues --- 0.01722 0.01795 0.01832 0.01923 0.02039 Eigenvalues --- 0.02053 0.02078 0.02078 0.02119 0.02139 Eigenvalues --- 0.02147 0.02170 0.02181 0.02181 0.02212 Eigenvalues --- 0.02212 0.02215 0.02220 0.02256 0.02293 Eigenvalues --- 0.02324 0.02360 0.02454 0.02498 0.02525 Eigenvalues --- 0.02597 0.03458 0.04501 0.05489 0.06702 Eigenvalues --- 0.07265 0.08218 0.09409 0.11913 0.12833 Eigenvalues --- 0.15978 0.15989 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16073 Eigenvalues --- 0.16199 0.16999 0.19472 0.22001 0.22059 Eigenvalues --- 0.22953 0.23044 0.23472 0.23591 0.23732 Eigenvalues --- 0.23850 0.23955 0.24652 0.24948 0.24968 Eigenvalues --- 0.24976 0.24995 0.24999 0.24999 0.25779 Eigenvalues --- 0.26874 0.27758 0.28182 0.28554 0.34328 Eigenvalues --- 0.34570 0.34667 0.34951 0.35013 0.35299 Eigenvalues --- 0.35361 0.35378 0.35438 0.35496 0.35554 Eigenvalues --- 0.35604 0.35788 0.35798 0.35878 0.36972 Eigenvalues --- 0.39914 0.41022 0.41695 0.42456 0.42771 Eigenvalues --- 0.43787 0.44197 0.44716 0.45496 0.45781 Eigenvalues --- 0.46355 0.46715 0.46768 0.46863 0.48274 Eigenvalues --- 0.48759 0.49438 0.51645 0.52084 0.52526 Eigenvalues --- 0.53503 0.54085 0.54376 0.55886 0.57406 Eigenvalues --- 0.59598 0.63232 1.26742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.51304077D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89538 0.10462 Iteration 1 RMS(Cart)= 0.01030160 RMS(Int)= 0.00012218 Iteration 2 RMS(Cart)= 0.00012868 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34224 0.00028 -0.00022 0.00141 0.00119 3.34343 R2 3.18088 0.00038 -0.00024 0.00125 0.00102 3.18190 R3 2.54467 -0.00066 0.00011 -0.00100 -0.00089 2.54378 R4 2.58975 0.00011 -0.00011 0.00116 0.00106 2.59081 R5 1.82565 0.00031 -0.00021 0.00117 0.00096 1.82661 R6 2.65538 0.00063 -0.00009 0.00111 0.00102 2.65640 R7 2.56710 -0.00006 0.00006 -0.00033 -0.00027 2.56682 R8 2.49456 0.00007 0.00007 -0.00009 -0.00003 2.49454 R9 2.55112 0.00054 -0.00004 0.00085 0.00080 2.55193 R10 2.49440 -0.00004 -0.00000 -0.00001 -0.00001 2.49439 R11 2.54305 0.00009 -0.00009 0.00039 0.00030 2.54335 R12 2.72271 -0.00030 0.00010 -0.00083 -0.00073 2.72198 R13 2.53458 -0.00028 -0.00007 0.00006 -0.00000 2.53458 R14 2.52875 -0.00039 0.00007 -0.00102 -0.00095 2.52780 R15 2.19598 -0.00018 0.00004 -0.00023 -0.00019 2.19579 R16 2.04396 0.00011 -0.00004 0.00036 0.00033 2.04429 R17 2.04126 0.00011 -0.00005 0.00037 0.00032 2.04158 R18 2.92537 -0.00002 0.00009 -0.00031 -0.00021 2.92516 R19 2.05578 -0.00002 -0.00012 0.00045 0.00034 2.05612 R20 2.06491 0.00005 -0.00010 0.00045 0.00034 2.06525 R21 2.95838 -0.00055 0.00081 -0.00433 -0.00351 2.95486 R22 2.78886 0.00007 -0.00027 0.00143 0.00116 2.79002 R23 2.64208 0.00003 -0.00007 0.00032 0.00025 2.64233 R24 2.63633 0.00008 0.00043 -0.00115 -0.00072 2.63560 R25 2.61999 0.00008 -0.00006 0.00035 0.00029 2.62028 R26 2.04731 0.00009 -0.00002 0.00030 0.00028 2.04759 R27 2.63815 0.00019 0.00011 -0.00032 -0.00021 2.63794 R28 2.61432 -0.00057 0.00002 -0.00048 -0.00046 2.61386 R29 2.05970 -0.00001 -0.00001 0.00008 0.00006 2.05976 R30 2.58681 -0.00046 -0.00002 -0.00033 -0.00035 2.58646 R31 2.61304 -0.00062 -0.00008 -0.00083 -0.00091 2.61213 R32 2.05092 0.00009 -0.00007 0.00020 0.00013 2.05105 R33 2.65273 -0.00012 0.00004 0.00004 0.00008 2.65280 R34 2.04415 -0.00000 -0.00002 0.00009 0.00006 2.04421 R35 2.77910 -0.00003 0.00003 -0.00020 -0.00017 2.77893 R36 2.64750 -0.00011 0.00006 -0.00038 -0.00033 2.64718 R37 2.64804 0.00020 0.00007 0.00007 0.00014 2.64818 R38 2.61882 -0.00021 -0.00003 -0.00018 -0.00021 2.61860 R39 2.04932 0.00011 -0.00007 0.00045 0.00038 2.04971 R40 2.64684 0.00015 0.00006 -0.00001 0.00005 2.64689 R41 2.04895 0.00007 -0.00005 0.00028 0.00024 2.04918 R42 2.64840 -0.00004 0.00004 -0.00021 -0.00017 2.64823 R43 2.70191 -0.00002 -0.00007 0.00025 0.00018 2.70209 R44 2.61713 -0.00019 -0.00005 -0.00007 -0.00013 2.61700 R45 2.04919 0.00009 -0.00004 0.00030 0.00026 2.04945 R46 2.04876 0.00001 -0.00004 0.00016 0.00012 2.04888 A1 1.55585 -0.00047 -0.00010 -0.00072 -0.00082 1.55503 A2 1.90791 -0.00022 0.00045 -0.00253 -0.00208 1.90584 A3 1.78537 0.00069 -0.00015 0.00247 0.00233 1.78770 A4 1.78358 0.00070 -0.00017 0.00276 0.00259 1.78617 A5 1.91740 -0.00048 0.00014 -0.00169 -0.00155 1.91585 A6 2.11270 0.00019 0.00005 0.00033 0.00038 2.11308 A7 2.25233 0.00029 -0.00019 0.00136 0.00118 2.25351 A8 1.95787 -0.00030 -0.00025 -0.00016 -0.00040 1.95747 A9 2.01282 -0.00078 0.00016 -0.00307 -0.00291 2.00991 A10 2.15029 0.00038 -0.00007 0.00144 0.00137 2.15166 A11 2.12007 0.00040 -0.00010 0.00162 0.00152 2.12159 A12 1.92558 -0.00013 0.00001 -0.00045 -0.00045 1.92513 A13 2.21654 0.00008 0.00008 -0.00000 0.00008 2.21662 A14 2.14106 0.00005 -0.00009 0.00046 0.00037 2.14143 A15 1.95564 -0.00005 -0.00011 0.00014 0.00003 1.95567 A16 1.87762 0.00008 0.00029 -0.00014 0.00015 1.87777 A17 1.90915 0.00000 -0.00031 0.00063 0.00031 1.90946 A18 1.92212 0.00002 0.00035 -0.00106 -0.00070 1.92142 A19 1.88564 -0.00009 -0.00006 -0.00067 -0.00073 1.88490 A20 1.91361 0.00005 -0.00017 0.00115 0.00099 1.91460 A21 1.83782 -0.00021 -0.00043 0.00123 0.00080 1.83862 A22 1.95445 0.00030 0.00002 0.00057 0.00058 1.95503 A23 1.96148 -0.00025 -0.00075 -0.00113 -0.00188 1.95960 A24 1.93026 0.00022 0.00053 -0.00005 0.00048 1.93074 A25 1.93714 0.00035 0.00015 0.00089 0.00105 1.93819 A26 1.84479 -0.00039 0.00049 -0.00147 -0.00097 1.84382 A27 2.08999 0.00080 -0.00074 0.00354 0.00280 2.09279 A28 2.12923 -0.00079 0.00094 -0.00395 -0.00301 2.12622 A29 2.06259 -0.00000 -0.00018 0.00031 0.00013 2.06272 A30 2.07444 -0.00016 0.00016 -0.00093 -0.00077 2.07368 A31 2.13651 0.00026 -0.00019 0.00138 0.00118 2.13769 A32 2.07089 -0.00011 0.00006 -0.00073 -0.00067 2.07022 A33 2.06440 0.00008 -0.00010 0.00047 0.00037 2.06477 A34 2.09054 -0.00014 0.00014 -0.00098 -0.00084 2.08970 A35 2.12681 0.00007 -0.00002 0.00062 0.00059 2.12740 A36 2.07516 -0.00020 0.00002 -0.00018 -0.00015 2.07501 A37 2.06260 0.00015 -0.00002 0.00029 0.00027 2.06288 A38 2.14393 0.00005 0.00001 -0.00012 -0.00012 2.14381 A39 2.08022 0.00040 -0.00004 -0.00008 -0.00012 2.08010 A40 2.04997 -0.00021 0.00056 -0.00236 -0.00180 2.04816 A41 2.08984 0.00032 -0.00066 0.00213 0.00147 2.09131 A42 2.14264 -0.00010 0.00007 0.00040 0.00046 2.14310 A43 2.23137 -0.00097 -0.00055 -0.00171 -0.00226 2.22911 A44 2.04154 0.00042 0.00041 0.00025 0.00066 2.04220 A45 2.01025 0.00055 0.00014 0.00145 0.00158 2.01184 A46 1.96671 0.00045 0.00027 0.00029 0.00056 1.96727 A47 2.19163 -0.00076 -0.00038 -0.00081 -0.00119 2.19044 A48 2.12349 0.00030 0.00008 0.00062 0.00070 2.12419 A49 1.94869 0.00006 0.00010 -0.00007 0.00003 1.94872 A50 2.09907 0.00005 -0.00019 0.00092 0.00073 2.09981 A51 2.23539 -0.00011 0.00009 -0.00087 -0.00077 2.23462 A52 1.99559 0.00027 -0.00002 0.00065 0.00064 1.99623 A53 2.09953 -0.00019 0.00006 -0.00057 -0.00051 2.09902 A54 2.18801 -0.00008 -0.00005 -0.00008 -0.00013 2.18788 A55 2.12175 0.00004 -0.00017 0.00068 0.00052 2.12227 A56 2.08022 0.00000 0.00007 -0.00028 -0.00021 2.08001 A57 2.08122 -0.00004 0.00010 -0.00041 -0.00031 2.08091 A58 2.10465 -0.00001 -0.00006 0.00014 0.00008 2.10473 A59 2.10883 -0.00003 0.00009 -0.00041 -0.00031 2.10852 A60 2.06968 0.00004 -0.00003 0.00026 0.00023 2.06992 A61 2.08883 0.00010 -0.00008 0.00059 0.00050 2.08933 A62 2.09960 -0.00003 -0.00008 0.00024 0.00016 2.09975 A63 2.09476 -0.00008 0.00017 -0.00083 -0.00066 2.09410 A64 2.09790 -0.00012 0.00018 -0.00094 -0.00076 2.09714 A65 2.09178 0.00025 -0.00005 0.00090 0.00085 2.09263 A66 2.09351 -0.00014 -0.00014 0.00005 -0.00009 2.09342 A67 2.08809 0.00004 -0.00014 0.00060 0.00046 2.08855 A68 2.09442 -0.00007 0.00018 -0.00087 -0.00070 2.09372 A69 2.10068 0.00003 -0.00004 0.00028 0.00024 2.10092 A70 2.10568 0.00001 0.00000 0.00003 0.00003 2.10571 A71 2.07942 -0.00007 0.00014 -0.00075 -0.00061 2.07881 A72 2.09808 0.00006 -0.00014 0.00072 0.00058 2.09866 A73 3.15340 -0.00104 -0.00187 -0.03787 -0.03974 3.11366 A74 3.14200 -0.00004 -0.00012 -0.00126 -0.00138 3.14062 D1 -0.00798 0.00008 0.00115 -0.00035 0.00080 -0.00717 D2 3.07817 0.00009 0.00059 0.00178 0.00238 3.08055 D3 0.00231 -0.00008 -0.00123 0.00082 -0.00041 0.00190 D4 3.13512 -0.00004 -0.00027 -0.00043 -0.00071 3.13441 D5 -2.88418 -0.00006 -0.00157 0.00587 0.00430 -2.87988 D6 -0.78550 0.00025 -0.00119 0.00690 0.00571 -0.77979 D7 1.28802 -0.00021 -0.00106 0.00463 0.00357 1.29159 D8 0.00013 0.00017 0.00061 0.00273 0.00333 0.00346 D9 3.13745 -0.00004 -0.00009 -0.00098 -0.00106 3.13638 D10 -0.00433 -0.00007 -0.00018 -0.00119 -0.00138 -0.00570 D11 3.13909 -0.00008 0.00004 -0.00240 -0.00236 3.13673 D12 -0.00646 0.00013 0.00059 0.00209 0.00268 -0.00378 D13 -3.10984 0.00010 0.00031 0.00214 0.00245 -3.10739 D14 0.00394 -0.00019 -0.00075 -0.00303 -0.00378 0.00016 D15 -3.13346 0.00002 -0.00007 0.00061 0.00054 -3.13292 D16 0.00714 -0.00004 -0.00026 -0.00058 -0.00084 0.00631 D17 -3.13617 -0.00003 -0.00047 0.00057 0.00010 -3.13608 D18 3.10658 -0.00001 0.00006 -0.00067 -0.00062 3.10597 D19 -0.03673 -0.00000 -0.00016 0.00047 0.00032 -0.03642 D20 1.78156 0.00008 0.00078 -0.00101 -0.00023 1.78133 D21 -0.33353 0.00004 0.00021 0.00031 0.00052 -0.33301 D22 -2.41102 -0.00006 0.00042 -0.00135 -0.00092 -2.41195 D23 -1.31375 0.00007 0.00043 -0.00087 -0.00044 -1.31419 D24 2.85434 0.00002 -0.00013 0.00045 0.00032 2.85465 D25 0.77685 -0.00008 0.00008 -0.00120 -0.00113 0.77572 D26 0.01161 -0.00007 -0.00074 -0.00025 -0.00098 0.01063 D27 -3.07700 -0.00004 -0.00018 -0.00224 -0.00242 -3.07942 D28 -0.00999 0.00001 -0.00022 0.00090 0.00068 -0.00932 D29 -3.14125 0.00003 0.00022 0.00026 0.00048 -3.14077 D30 1.14888 0.00011 -0.00064 -0.00482 -0.00547 1.14341 D31 -0.96568 -0.00024 -0.00069 -0.00622 -0.00691 -0.97259 D32 -3.00748 -0.00012 -0.00173 -0.00492 -0.00665 -3.01413 D33 -3.04507 0.00019 -0.00011 -0.00562 -0.00573 -3.05080 D34 1.12356 -0.00016 -0.00016 -0.00701 -0.00718 1.11638 D35 -0.91824 -0.00004 -0.00120 -0.00572 -0.00692 -0.92515 D36 -0.95542 0.00020 -0.00015 -0.00524 -0.00539 -0.96081 D37 -3.06998 -0.00016 -0.00020 -0.00664 -0.00684 -3.07681 D38 1.17141 -0.00003 -0.00123 -0.00535 -0.00658 1.16484 D39 -0.03375 -0.00032 -0.00200 0.00079 -0.00121 -0.03496 D40 -3.11804 -0.00038 -0.00247 0.00279 0.00032 -3.11772 D41 2.01017 -0.00025 -0.00218 0.00264 0.00046 2.01063 D42 -1.07412 -0.00030 -0.00265 0.00465 0.00199 -1.07213 D43 -2.17503 0.00006 -0.00141 0.00281 0.00140 -2.17363 D44 1.02387 0.00000 -0.00188 0.00481 0.00293 1.02680 D45 0.10567 -0.00016 -0.00101 -0.00254 -0.00355 0.10212 D46 -3.02865 -0.00013 -0.00146 0.00007 -0.00140 -3.03004 D47 -1.94725 0.00003 -0.00010 -0.00394 -0.00404 -1.95128 D48 1.20162 0.00006 -0.00055 -0.00134 -0.00188 1.19974 D49 2.24246 -0.00019 -0.00112 -0.00348 -0.00460 2.23786 D50 -0.89186 -0.00016 -0.00156 -0.00088 -0.00244 -0.89430 D51 -3.10864 0.00002 -0.00042 0.00184 0.00142 -3.10722 D52 -0.02352 -0.00012 0.00038 -0.00398 -0.00361 -0.02713 D53 -0.02218 0.00005 0.00007 -0.00024 -0.00016 -0.02234 D54 3.06294 -0.00009 0.00087 -0.00606 -0.00519 3.05774 D55 0.05931 -0.00024 0.00106 -0.00676 -0.00570 0.05361 D56 -3.12369 0.00001 0.00019 -0.00211 -0.00193 -3.12561 D57 -3.02584 -0.00032 0.00061 -0.00489 -0.00428 -3.03012 D58 0.07435 -0.00007 -0.00026 -0.00024 -0.00051 0.07384 D59 3.13986 -0.00008 -0.00028 -0.00069 -0.00096 3.13890 D60 -0.05935 0.00002 0.00001 0.00144 0.00145 -0.05790 D61 0.05259 0.00005 -0.00104 0.00485 0.00381 0.05640 D62 3.13657 0.00014 -0.00074 0.00697 0.00622 -3.14039 D63 -3.10888 0.00003 0.00038 0.00006 0.00044 -3.10845 D64 0.08977 0.00005 0.00011 0.00019 0.00030 0.09007 D65 0.09117 -0.00007 0.00009 -0.00214 -0.00205 0.08912 D66 -2.99337 -0.00005 -0.00018 -0.00201 -0.00219 -2.99556 D67 -0.03928 0.00005 -0.00027 0.00162 0.00135 -0.03793 D68 3.04245 0.00004 0.00001 0.00150 0.00151 3.04395 D69 3.05615 0.00026 -0.00049 0.00419 0.00370 3.05985 D70 -0.04312 0.00002 0.00036 -0.00045 -0.00009 -0.04321 D71 0.08492 -0.00008 -0.00004 -0.00249 -0.00253 0.08239 D72 -3.11678 -0.00008 -0.00064 -0.00019 -0.00083 -3.11761 D73 -3.06383 -0.00011 0.00041 -0.00506 -0.00465 -3.06849 D74 0.01765 -0.00010 -0.00020 -0.00276 -0.00296 0.01469 D75 0.00380 0.00006 0.00112 -0.00117 -0.00005 0.00375 D76 3.13444 0.00004 0.00065 -0.00050 0.00016 3.13460 D77 -3.12816 0.00001 0.00007 0.00019 0.00026 -3.12789 D78 0.00249 -0.00001 -0.00040 0.00087 0.00047 0.00296 D79 -3.05832 -0.00004 -0.00018 -0.00209 -0.00226 -3.06058 D80 0.08257 -0.00003 -0.00013 -0.00192 -0.00205 0.08052 D81 0.09483 -0.00003 0.00032 -0.00280 -0.00249 0.09234 D82 -3.04747 -0.00002 0.00036 -0.00263 -0.00227 -3.04974 D83 -3.13916 0.00001 -0.00002 0.00025 0.00024 -3.13892 D84 0.00913 0.00001 -0.00006 0.00037 0.00031 0.00944 D85 0.00314 -0.00000 -0.00006 0.00008 0.00002 0.00316 D86 -3.13176 -0.00000 -0.00011 0.00020 0.00010 -3.13166 D87 3.13946 -0.00001 0.00003 -0.00030 -0.00027 3.13919 D88 -0.00063 -0.00001 0.00002 -0.00046 -0.00043 -0.00106 D89 -0.00282 0.00000 0.00008 -0.00014 -0.00006 -0.00288 D90 3.14027 -0.00000 0.00007 -0.00029 -0.00022 3.14005 D91 -0.00121 0.00000 0.00000 0.00003 0.00003 -0.00118 D92 -3.14059 0.00000 -0.00001 0.00008 0.00007 -3.14051 D93 3.13384 0.00000 0.00004 -0.00009 -0.00005 3.13379 D94 -0.00554 0.00000 0.00003 -0.00004 -0.00000 -0.00554 D95 -0.00108 0.00000 0.00005 -0.00009 -0.00004 -0.00112 D96 3.14148 0.00000 0.00003 -0.00007 -0.00004 3.14144 D97 3.13830 0.00000 0.00006 -0.00014 -0.00008 3.13822 D98 -0.00232 -0.00000 0.00004 -0.00012 -0.00009 -0.00240 D99 0.00140 -0.00000 -0.00004 0.00004 -0.00000 0.00140 D100 -3.14109 -0.00000 -0.00003 0.00009 0.00005 -3.14104 D101 -3.14116 -0.00000 -0.00001 0.00002 0.00000 -3.14116 D102 -0.00047 0.00000 -0.00001 0.00007 0.00006 -0.00041 D103 0.00057 -0.00000 -0.00003 0.00008 0.00005 0.00062 D104 3.14064 0.00001 -0.00002 0.00023 0.00021 3.14086 D105 -3.14012 -0.00000 -0.00003 0.00003 -0.00000 -3.14013 D106 -0.00004 0.00000 -0.00002 0.00018 0.00016 0.00012 Item Value Threshold Converged? Maximum Force 0.001043 0.000002 NO RMS Force 0.000242 0.000001 NO Maximum Displacement 0.084497 0.000006 NO RMS Displacement 0.010311 0.000004 NO Predicted change in Energy=-4.267100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191024 5.353461 7.722828 2 9 0 -0.358105 7.433719 1.479241 3 9 0 2.981441 10.145559 4.805461 4 8 0 2.726987 5.923857 5.042310 5 1 0 1.780214 5.735818 4.991550 6 7 0 5.156746 6.084619 1.626087 7 7 0 4.906571 8.145375 2.521899 8 7 0 4.746766 7.193912 3.466791 9 7 0 1.882716 7.724110 8.746035 10 7 0 -0.107143 9.126674 15.950689 11 6 0 5.149861 7.430039 1.439572 12 6 0 4.894375 5.975176 2.915164 13 6 0 4.416755 7.542845 4.824774 14 6 0 2.917879 7.313396 5.135910 15 6 0 2.019177 8.097900 4.125030 16 6 0 1.190277 7.399604 3.241601 17 6 0 0.433896 8.116479 2.326937 18 6 0 0.425756 9.512285 2.309648 19 6 0 1.275394 10.196087 3.160387 20 6 0 2.065850 9.488219 4.024927 21 6 0 2.567002 7.837881 6.470679 22 6 0 2.205304 7.117963 7.593886 23 6 0 1.758231 5.501991 9.343253 24 6 0 1.638512 6.847230 9.726218 25 6 0 1.266772 7.320127 11.068114 26 6 0 1.098505 6.432450 12.138641 27 6 0 0.744833 6.900561 13.394016 28 6 0 0.555233 8.273739 13.594818 29 6 0 0.723725 9.170637 12.531303 30 6 0 1.076952 8.692205 11.280638 31 6 0 0.190056 8.761164 14.888507 32 1 0 5.336533 7.897567 0.482051 33 1 0 4.803297 5.061804 3.484930 34 1 0 1.157907 6.317115 3.206640 35 1 0 -0.291973 10.015091 1.661491 36 1 0 2.583238 8.915800 6.596605 37 1 0 1.600105 4.619914 9.949156 38 1 0 1.247922 5.366458 12.005152 39 1 0 0.616774 6.209375 14.219696 40 1 0 0.576619 10.233286 12.690463 41 1 0 1.209107 9.377651 10.451042 42 1 0 4.671565 8.591157 4.966077 43 1 0 5.002345 6.925699 5.510783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057472 0.000000 3 F 5.665686 5.437866 0.000000 4 O 2.792452 4.949034 4.235990 0.000000 5 H 2.788340 4.448774 4.574209 0.966599 0.000000 6 N 6.819117 5.679368 5.597465 4.195254 4.780060 7 N 6.497588 5.413909 3.594652 4.004772 4.656098 8 N 5.294613 5.483391 3.690614 2.859162 3.640242 9 N 2.600381 7.609987 4.753813 4.203722 4.249702 10 N 9.338972 14.572298 11.610064 11.716785 11.625951 11 C 7.248876 5.508111 4.837903 4.595501 5.180874 12 C 5.550521 5.637178 4.962322 3.037261 3.750556 13 C 4.259812 5.831277 2.972309 2.350267 3.200704 14 C 3.325930 4.910985 2.852084 1.405709 1.950352 15 C 4.528314 3.618398 2.362594 2.463505 2.527328 16 C 5.026886 2.346181 3.632381 2.789598 2.485665 17 C 6.311688 1.346111 4.092705 4.176015 3.818413 18 C 7.050851 2.371593 3.627898 5.063587 4.825853 19 C 6.716047 3.622879 2.370532 4.888835 4.847887 20 C 5.548547 4.071493 1.370998 3.765215 3.885417 21 C 2.807415 5.799487 2.875776 2.393599 2.688033 22 C 1.769265 6.637744 4.188561 2.865062 2.977109 23 C 1.683789 8.369775 6.606854 4.428834 4.358036 24 C 2.559333 8.505474 6.074231 4.896569 4.865429 25 C 3.989104 9.726233 7.081241 6.355479 6.300658 26 C 4.675170 10.804955 8.432565 7.298529 7.213247 27 C 6.053707 11.977588 9.449641 8.639090 8.545764 28 C 6.759002 12.178958 9.308222 9.131476 9.053057 29 C 6.312307 11.239898 8.107797 8.404739 8.352366 30 C 5.004636 9.985518 6.904146 7.021617 6.984800 31 C 8.183108 13.485956 10.553492 10.556226 10.470486 32 H 8.294309 5.799867 5.412190 5.612595 6.136460 33 H 4.986864 6.024022 5.559454 2.734891 3.444304 34 H 4.732010 2.555192 4.531941 2.446702 1.977645 35 H 8.039644 2.588643 4.540574 6.105920 5.804777 36 H 3.756656 6.085678 2.208862 3.374643 3.651483 37 H 2.417398 9.137371 7.674532 5.200699 5.084834 38 H 4.384964 10.846552 8.813651 7.139992 7.043463 39 H 6.739446 12.836222 10.474398 9.421196 9.313244 40 H 7.148174 11.593222 8.244035 9.038224 8.997173 41 H 4.959982 9.312799 5.966861 6.594470 6.587500 42 H 4.922950 6.228585 2.301843 3.301769 4.063683 43 H 3.907506 6.726503 3.866398 2.529902 3.473837 6 7 8 9 10 6 N 0.000000 7 N 2.260925 0.000000 8 N 2.187878 1.350423 0.000000 9 N 8.006302 6.932607 6.029453 0.000000 10 N 15.561390 14.367766 13.533059 7.604851 0.000000 11 C 1.358305 1.319972 2.080351 8.009065 15.526983 12 C 1.320051 2.205577 1.345882 6.791754 14.313352 13 C 3.592438 2.430267 1.440409 4.672312 12.114460 14 C 4.340654 3.388236 2.478923 3.777996 11.375332 15 C 4.488024 3.302928 2.947917 4.638106 12.059263 16 C 4.480173 3.858107 3.569542 5.557299 12.891353 17 C 5.188926 4.477015 4.555353 6.592257 13.671863 18 C 5.882042 4.689477 5.038349 6.837206 13.656891 19 C 5.858596 4.218832 4.599714 6.138321 12.909178 20 C 5.185805 3.483105 3.572488 5.043261 12.127506 21 C 5.766348 4.600109 3.766883 2.378747 9.933913 22 C 6.737465 5.837592 4.847443 1.341240 8.900477 23 C 8.452456 7.964321 6.806375 2.304339 7.763772 24 C 8.864066 8.016708 6.997275 1.337652 6.854722 25 C 10.286411 9.325608 8.361004 2.436111 5.384310 26 C 11.274045 10.484141 9.438782 3.713912 4.821218 27 C 12.594241 11.707800 10.707536 4.855589 3.495428 28 C 13.008332 11.897906 11.014168 5.057173 2.591595 29 C 12.169590 10.896584 10.112253 4.214730 3.519159 30 C 10.800675 9.574995 8.761770 2.830314 4.837377 31 C 14.412622 13.249819 12.396591 6.455272 1.161962 32 H 2.151261 2.099346 3.122760 8.958369 16.444545 33 H 2.150901 3.232105 2.132935 6.580037 14.001097 34 H 4.306149 4.226570 3.703561 5.761067 13.111246 35 H 6.718512 5.591154 6.050376 7.756845 14.317983 36 H 6.272526 4.753384 4.176300 2.555564 9.735579 37 H 9.168890 8.861476 7.651666 3.341168 7.697011 38 H 11.113939 10.537561 9.406652 4.072263 5.616287 39 H 13.387528 12.609081 11.560757 5.818762 3.468577 40 H 12.673177 11.247558 10.569013 4.853902 3.510156 41 H 10.213116 8.835217 8.127946 2.468804 5.660532 42 H 4.204006 2.495587 2.050806 4.776770 11.991019 43 H 3.977703 3.229584 2.077297 4.564690 11.829741 11 12 13 14 15 11 C 0.000000 12 C 2.087887 0.000000 13 C 3.465511 2.516410 0.000000 14 C 4.319522 3.260227 1.547928 0.000000 15 C 4.178386 3.773128 2.558536 1.563646 0.000000 16 C 4.350465 3.981947 3.596819 2.565237 1.398262 17 C 4.847571 4.982676 4.736181 3.834767 2.397206 18 C 5.235451 5.731173 5.112008 4.362745 2.799122 19 C 5.061989 5.565362 4.435993 3.861394 2.426137 20 C 4.520099 4.644739 3.154519 2.586521 1.394700 21 C 5.670056 4.639830 2.493518 1.476417 2.422765 22 C 6.829597 5.516113 3.569176 2.566633 3.609416 23 C 8.814120 7.167959 5.625787 4.725220 5.834097 24 C 9.018744 7.599447 5.676854 4.788008 5.751729 25 C 10.382644 9.024356 6.996520 6.157698 7.026910 26 C 11.483847 9.984501 8.107799 7.288650 8.236463 27 C 12.751211 11.308466 9.344916 8.549204 9.432480 28 C 13.021999 11.754428 9.610371 8.835015 9.583890 29 C 12.068424 10.957893 8.699354 7.934450 8.572886 30 C 10.725122 9.588333 7.358906 6.561083 7.241803 31 C 14.396021 13.162571 10.983078 10.229868 10.937917 32 H 1.081793 3.132272 4.453208 5.277267 4.931154 33 H 3.148354 1.080360 2.846078 3.369006 4.168804 34 H 4.505200 3.763386 3.839383 2.795024 2.180922 35 H 6.028707 6.692594 6.187930 5.447375 3.884078 36 H 5.948952 5.248012 2.895889 2.193926 2.663796 37 H 9.639015 7.884542 6.537303 5.670866 6.796503 38 H 11.450545 9.813004 8.144691 7.332517 8.375675 39 H 13.615083 12.089052 10.221671 9.435524 10.365112 40 H 12.464160 11.503521 9.157193 8.430808 8.944691 41 H 10.026432 9.052486 6.731300 5.952451 6.504798 42 H 3.743421 3.331553 1.088050 2.176449 2.825920 43 H 4.104983 2.766296 1.092883 2.153099 3.491942 16 17 18 19 20 16 C 0.000000 17 C 1.386590 0.000000 18 C 2.432375 1.395937 0.000000 19 C 2.798957 2.393226 1.383194 0.000000 20 C 2.396360 2.725457 2.373325 1.368696 0.000000 21 C 3.537569 4.668870 4.970185 4.264671 2.992736 22 C 4.477944 5.645854 6.068174 5.476815 4.286611 23 C 6.415112 7.603821 8.205458 7.777886 6.653513 24 C 6.523518 7.603384 7.973632 7.379488 6.297790 25 C 7.827290 8.816804 9.067722 8.414474 7.412532 26 C 8.949923 9.977333 10.322164 9.736801 8.723866 27 C 10.174429 11.138015 11.392372 10.764254 9.809225 28 C 10.409442 11.269632 11.353670 10.634445 9.764207 29 C 9.468515 10.262764 10.231702 9.442984 8.617458 30 C 8.143081 8.995207 9.031902 8.260722 7.365929 31 C 11.768802 12.580465 12.603469 11.865318 11.048284 32 H 5.005449 5.242840 5.482988 5.380477 5.077353 33 H 4.310270 5.455607 6.352238 6.237972 5.232434 34 H 1.083537 2.129736 3.398492 3.881027 3.398509 35 H 3.396261 2.138793 1.089981 2.176255 3.379757 36 H 3.936399 4.846509 4.836168 3.893224 2.684936 37 H 7.272271 8.466654 9.147485 8.791277 7.682045 38 H 8.996489 10.094211 10.576702 10.077497 9.018975 39 H 11.057310 12.046086 12.361025 11.774378 10.806663 40 H 9.883689 10.578465 10.406917 9.555733 8.824084 41 H 7.475898 8.257880 8.180101 7.336749 6.483917 42 H 4.063616 5.014799 5.092345 4.167769 2.912083 43 H 4.461572 5.694344 6.154905 5.487255 4.171005 21 22 23 24 25 21 C 0.000000 22 C 1.382281 0.000000 23 C 3.789746 2.423123 0.000000 24 C 3.527325 2.222924 1.403803 0.000000 25 C 4.805734 3.604438 2.553879 1.470546 0.000000 26 C 6.021421 4.727550 3.019136 2.506677 1.400825 27 C 7.220213 5.985128 4.403596 3.775480 2.420388 28 C 7.415562 6.330067 5.215899 4.263155 2.792830 29 C 6.473413 5.548570 4.969188 3.755470 2.420787 30 C 5.107429 4.164560 3.794083 2.476995 1.401355 31 C 8.795576 7.744213 6.620515 5.693013 4.222713 32 H 6.598297 7.809646 9.852103 10.011653 11.356105 33 H 4.649980 5.278340 6.617109 7.222000 8.666701 34 H 3.866811 4.581084 6.219553 6.558728 7.925949 35 H 6.003521 7.058545 9.142258 8.877046 9.908435 36 H 1.085371 2.090364 4.458565 3.868587 4.926829 37 H 4.836322 3.486232 1.081750 2.238775 2.941824 38 H 6.203088 4.841861 2.713759 2.745685 2.166845 39 H 8.154918 6.873887 5.057965 4.652112 3.404223 40 H 6.955955 6.191361 5.914827 4.623823 3.405117 41 H 4.478623 3.776498 4.068105 2.666981 2.148839 42 H 2.694520 3.893344 6.098372 5.907592 7.102323 43 H 2.772070 3.492810 5.219104 5.393646 6.707757 26 27 28 29 30 26 C 0.000000 27 C 1.385706 0.000000 28 C 2.409553 1.400674 0.000000 29 C 2.791472 2.428573 1.401386 0.000000 30 C 2.417256 2.790458 2.408886 1.384857 0.000000 31 C 3.716175 2.450127 1.429884 2.451302 3.715919 32 H 12.489337 13.740327 13.962342 12.964689 11.635505 33 H 9.512668 10.864720 11.426829 10.740683 9.372221 34 H 8.932943 10.212428 10.588005 9.761170 8.416475 35 H 11.159723 12.183080 12.089432 10.949774 9.805712 36 H 6.251849 7.324324 7.314372 6.224417 4.925349 37 H 2.886301 4.218993 5.266218 5.305149 4.316259 38 H 1.084658 2.129675 3.385135 3.876002 3.408040 39 H 2.147701 1.084382 2.157744 3.410452 3.874825 40 H 3.875981 3.410328 2.158272 1.084525 2.147759 41 H 3.396238 3.874614 3.395513 2.146145 1.084220 42 H 8.298942 9.450265 9.565570 8.553004 7.266715 43 H 7.707902 8.959487 9.324464 8.522560 7.198644 31 32 33 34 35 31 C 0.000000 32 H 15.322467 0.000000 33 H 12.845576 4.164514 0.000000 34 H 11.973977 5.232794 3.865504 0.000000 35 H 13.295061 6.128219 7.336332 4.262003 0.000000 36 H 8.631736 6.782713 5.428118 4.502954 5.816410 37 H 6.598135 10.692520 7.227858 6.966890 10.068431 38 H 4.577865 12.486197 9.237299 8.850179 11.444317 39 H 2.672270 14.623577 11.579253 11.026869 13.153624 40 H 2.673568 13.310060 11.373252 10.277023 11.065274 41 H 4.594520 10.890687 8.948265 7.864532 8.939562 42 H 10.888868 4.585819 3.829815 4.540119 6.130627 43 H 10.699007 5.132676 2.760037 4.523180 7.238176 36 37 38 39 40 36 H 0.000000 37 H 5.537218 0.000000 38 H 6.605549 2.215509 0.000000 39 H 8.324856 4.661634 2.452154 0.000000 40 H 6.549611 6.330263 4.960475 4.304884 0.000000 41 H 4.118037 4.800087 4.301911 4.958991 2.479347 42 H 2.669293 7.073593 8.465731 10.379966 8.895578 43 H 3.315356 6.049052 7.661837 9.777091 9.059524 41 42 43 41 H 0.000000 42 H 6.533914 0.000000 43 H 6.693794 1.783220 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167642 0.0584856 0.0553511 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4173468789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000254 0.001673 -0.002619 Rot= 1.000000 -0.000117 -0.000023 -0.000034 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2518 829. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2382 1521. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1753.09983016 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000192153 -0.000246804 -0.000144608 2 9 0.000171896 0.000111465 0.000186917 3 9 -0.000233310 0.000218931 -0.000067781 4 8 -0.000162093 -0.000459584 0.000269878 5 1 0.000154009 0.000003223 -0.000104568 6 7 -0.000158875 -0.000300379 0.000163532 7 7 -0.000145604 0.000301339 -0.000008952 8 7 0.000007804 -0.000049512 -0.000010727 9 7 0.000060643 0.000048342 -0.000228701 10 7 -0.000011481 0.001079700 -0.000283478 11 6 0.000106025 -0.000046052 0.000451070 12 6 0.000084160 -0.000074489 -0.000455270 13 6 0.000238406 -0.000025028 -0.000077504 14 6 0.000404443 0.000698450 -0.000413653 15 6 -0.000268398 -0.000721302 -0.000121809 16 6 0.000050705 0.000183321 0.000082300 17 6 -0.000150653 -0.000478354 -0.000136402 18 6 0.000096185 0.000601827 0.000066375 19 6 0.000131466 -0.000524294 0.000022006 20 6 -0.000205161 0.000761761 0.000040749 21 6 -0.000173785 0.000052650 0.000191836 22 6 -0.000216377 0.000263434 0.000178281 23 6 -0.000149422 0.000174109 0.000137511 24 6 0.000140282 -0.000274992 -0.000119422 25 6 0.000034357 -0.000018264 0.000007406 26 6 -0.000063566 0.000041579 0.000164846 27 6 -0.000002527 -0.000249953 0.000145104 28 6 -0.000016117 0.001386773 -0.000394076 29 6 0.000092959 -0.000174356 -0.000292044 30 6 -0.000051393 0.000306625 0.000086665 31 6 0.000027538 -0.002323790 0.000635357 32 1 -0.000022260 -0.000015182 0.000069388 33 1 0.000021028 0.000021312 -0.000027135 34 1 -0.000020120 -0.000035066 -0.000059409 35 1 0.000009010 -0.000006207 0.000036918 36 1 0.000077772 -0.000042303 0.000020464 37 1 -0.000009854 0.000029790 -0.000011387 38 1 -0.000022773 0.000029857 0.000047340 39 1 0.000006650 -0.000005328 -0.000013991 40 1 0.000011904 0.000010411 -0.000031012 41 1 -0.000000493 -0.000031924 0.000021786 42 1 -0.000012072 -0.000206096 0.000065477 43 1 -0.000023065 -0.000015640 -0.000089277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323790 RMS 0.000334787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002443729 RMS 0.000214912 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 8.39D-06 DEPred=-4.27D-05 R=-1.97D-01 Trust test=-1.97D-01 RLast= 5.01D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00843 0.01075 0.01152 0.01200 Eigenvalues --- 0.01308 0.01431 0.01563 0.01651 0.01693 Eigenvalues --- 0.01725 0.01796 0.01832 0.01954 0.02042 Eigenvalues --- 0.02078 0.02078 0.02095 0.02123 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02204 0.02212 Eigenvalues --- 0.02215 0.02217 0.02254 0.02290 0.02295 Eigenvalues --- 0.02328 0.02453 0.02475 0.02524 0.02557 Eigenvalues --- 0.03334 0.04463 0.05419 0.05935 0.07124 Eigenvalues --- 0.07278 0.08156 0.09375 0.11413 0.12830 Eigenvalues --- 0.15625 0.15984 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16013 0.16020 Eigenvalues --- 0.16196 0.17085 0.19824 0.21776 0.22124 Eigenvalues --- 0.22454 0.22987 0.23466 0.23518 0.23646 Eigenvalues --- 0.23732 0.23916 0.24486 0.24887 0.24969 Eigenvalues --- 0.24980 0.24995 0.24999 0.25467 0.25822 Eigenvalues --- 0.26990 0.27660 0.28280 0.28459 0.33061 Eigenvalues --- 0.34335 0.34577 0.34951 0.35068 0.35201 Eigenvalues --- 0.35315 0.35369 0.35384 0.35440 0.35529 Eigenvalues --- 0.35615 0.35793 0.35801 0.35880 0.36586 Eigenvalues --- 0.39891 0.41018 0.41697 0.42448 0.43005 Eigenvalues --- 0.43785 0.44047 0.44241 0.45514 0.45649 Eigenvalues --- 0.46185 0.46713 0.46760 0.46834 0.48202 Eigenvalues --- 0.48683 0.49708 0.51596 0.52047 0.52856 Eigenvalues --- 0.53365 0.54096 0.54434 0.56012 0.57332 Eigenvalues --- 0.59572 0.63375 1.26698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.90691476D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57591 0.46398 -0.03989 Iteration 1 RMS(Cart)= 0.00588681 RMS(Int)= 0.00006466 Iteration 2 RMS(Cart)= 0.00006635 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34343 0.00018 -0.00042 0.00092 0.00050 3.34392 R2 3.18190 0.00010 -0.00034 0.00067 0.00033 3.18223 R3 2.54378 -0.00028 0.00033 -0.00070 -0.00037 2.54341 R4 2.59081 -0.00009 -0.00041 0.00068 0.00027 2.59108 R5 1.82661 -0.00015 -0.00033 0.00049 0.00017 1.82677 R6 2.65640 0.00044 -0.00040 0.00097 0.00057 2.65698 R7 2.56682 0.00012 0.00009 -0.00009 -0.00000 2.56682 R8 2.49454 -0.00044 -0.00001 -0.00019 -0.00020 2.49434 R9 2.55193 -0.00014 -0.00032 0.00048 0.00015 2.55208 R10 2.49439 -0.00010 0.00001 -0.00006 -0.00005 2.49433 R11 2.54335 0.00020 -0.00009 0.00028 0.00018 2.54353 R12 2.72198 -0.00016 0.00027 -0.00058 -0.00031 2.72167 R13 2.53458 -0.00022 0.00003 -0.00015 -0.00013 2.53445 R14 2.52780 0.00006 0.00038 -0.00061 -0.00023 2.52756 R15 2.19579 0.00008 0.00007 -0.00010 -0.00003 2.19576 R16 2.04429 -0.00007 -0.00012 0.00015 0.00003 2.04432 R17 2.04158 -0.00003 -0.00012 0.00017 0.00006 2.04164 R18 2.92516 0.00003 0.00005 -0.00008 -0.00002 2.92514 R19 2.05612 -0.00019 -0.00010 0.00003 -0.00006 2.05605 R20 2.06525 -0.00006 -0.00011 0.00013 0.00002 2.06527 R21 2.95486 0.00026 0.00118 -0.00162 -0.00043 2.95443 R22 2.79002 0.00014 -0.00039 0.00085 0.00046 2.79049 R23 2.64233 -0.00007 -0.00008 0.00009 0.00001 2.64234 R24 2.63560 0.00074 0.00014 0.00031 0.00045 2.63606 R25 2.62028 -0.00004 -0.00010 0.00015 0.00005 2.62032 R26 2.04759 0.00004 -0.00011 0.00023 0.00012 2.04771 R27 2.63794 0.00029 0.00005 0.00008 0.00013 2.63807 R28 2.61386 -0.00032 0.00019 -0.00050 -0.00032 2.61354 R29 2.05976 -0.00003 -0.00002 0.00001 -0.00001 2.05976 R30 2.58646 -0.00037 0.00015 -0.00045 -0.00030 2.58616 R31 2.61213 -0.00010 0.00042 -0.00076 -0.00035 2.61179 R32 2.05105 -0.00004 -0.00003 -0.00004 -0.00008 2.05098 R33 2.65280 -0.00016 -0.00005 -0.00001 -0.00006 2.65274 R34 2.04421 -0.00003 -0.00002 0.00001 -0.00001 2.04420 R35 2.77893 0.00010 0.00006 -0.00001 0.00004 2.77897 R36 2.64718 0.00012 0.00012 -0.00012 -0.00000 2.64717 R37 2.64818 0.00015 -0.00008 0.00024 0.00015 2.64833 R38 2.61860 -0.00018 0.00010 -0.00028 -0.00018 2.61843 R39 2.04971 -0.00004 -0.00014 0.00020 0.00006 2.04977 R40 2.64689 0.00006 -0.00005 0.00011 0.00007 2.64696 R41 2.04918 -0.00001 -0.00008 0.00014 0.00005 2.04924 R42 2.64823 0.00014 0.00005 0.00000 0.00006 2.64829 R43 2.70209 -0.00011 -0.00005 0.00000 -0.00004 2.70204 R44 2.61700 -0.00016 0.00007 -0.00022 -0.00014 2.61686 R45 2.04945 0.00000 -0.00010 0.00017 0.00007 2.04953 R46 2.04888 -0.00004 -0.00004 0.00003 -0.00000 2.04887 A1 1.55503 -0.00013 0.00039 -0.00078 -0.00039 1.55464 A2 1.90584 0.00006 0.00071 -0.00111 -0.00040 1.90543 A3 1.78770 -0.00018 -0.00093 0.00131 0.00038 1.78808 A4 1.78617 -0.00032 -0.00104 0.00137 0.00033 1.78650 A5 1.91585 0.00015 0.00060 -0.00083 -0.00023 1.91562 A6 2.11308 -0.00019 -0.00018 0.00006 -0.00013 2.11296 A7 2.25351 0.00004 -0.00043 0.00078 0.00035 2.25386 A8 1.95747 -0.00008 0.00026 -0.00053 -0.00026 1.95721 A9 2.00991 0.00032 0.00117 -0.00157 -0.00040 2.00951 A10 2.15166 -0.00014 -0.00055 0.00077 0.00021 2.15187 A11 2.12159 -0.00018 -0.00061 0.00079 0.00018 2.12177 A12 1.92513 0.00004 0.00019 -0.00028 -0.00009 1.92505 A13 2.21662 -0.00004 -0.00006 0.00006 -0.00001 2.21662 A14 2.14143 -0.00001 -0.00012 0.00022 0.00009 2.14152 A15 1.95567 -0.00017 0.00003 -0.00026 -0.00023 1.95544 A16 1.87777 0.00011 -0.00017 0.00062 0.00045 1.87822 A17 1.90946 -0.00001 -0.00001 -0.00019 -0.00020 1.90926 A18 1.92142 0.00007 0.00016 -0.00009 0.00007 1.92149 A19 1.88490 0.00004 0.00033 -0.00064 -0.00030 1.88460 A20 1.91460 -0.00003 -0.00036 0.00058 0.00022 1.91482 A21 1.83862 -0.00031 -0.00018 -0.00035 -0.00052 1.83810 A22 1.95503 0.00001 -0.00025 -0.00000 -0.00026 1.95477 A23 1.95960 0.00003 0.00108 -0.00248 -0.00140 1.95820 A24 1.93074 0.00041 -0.00040 0.00159 0.00118 1.93192 A25 1.93819 0.00012 -0.00050 0.00127 0.00077 1.93896 A26 1.84382 -0.00024 0.00023 0.00006 0.00028 1.84410 A27 2.09279 -0.00016 -0.00091 0.00095 0.00005 2.09284 A28 2.12622 0.00033 0.00092 -0.00075 0.00017 2.12639 A29 2.06272 -0.00017 0.00001 -0.00022 -0.00021 2.06251 A30 2.07368 0.00009 0.00026 -0.00024 0.00002 2.07370 A31 2.13769 0.00001 -0.00043 0.00064 0.00021 2.13790 A32 2.07022 -0.00010 0.00026 -0.00055 -0.00030 2.06993 A33 2.06477 -0.00004 -0.00012 0.00015 0.00003 2.06480 A34 2.08970 0.00004 0.00030 -0.00045 -0.00015 2.08955 A35 2.12740 -0.00000 -0.00024 0.00040 0.00016 2.12756 A36 2.07501 -0.00010 0.00006 -0.00026 -0.00020 2.07481 A37 2.06288 0.00006 -0.00011 0.00028 0.00017 2.06305 A38 2.14381 0.00004 0.00005 -0.00002 0.00003 2.14384 A39 2.08010 0.00029 0.00006 0.00023 0.00029 2.08040 A40 2.04816 0.00042 0.00055 -0.00027 0.00028 2.04844 A41 2.09131 -0.00032 -0.00037 0.00006 -0.00031 2.09100 A42 2.14310 -0.00010 -0.00022 0.00025 0.00003 2.14313 A43 2.22911 -0.00010 0.00117 -0.00216 -0.00099 2.22812 A44 2.04220 0.00005 -0.00044 0.00092 0.00048 2.04268 A45 2.01184 0.00005 -0.00072 0.00123 0.00051 2.01235 A46 1.96727 0.00011 -0.00034 0.00068 0.00033 1.96760 A47 2.19044 -0.00011 0.00065 -0.00119 -0.00055 2.18990 A48 2.12419 -0.00000 -0.00033 0.00052 0.00020 2.12439 A49 1.94872 0.00003 -0.00005 0.00013 0.00008 1.94880 A50 2.09981 -0.00001 -0.00024 0.00041 0.00017 2.09998 A51 2.23462 -0.00003 0.00029 -0.00053 -0.00024 2.23437 A52 1.99623 0.00006 -0.00026 0.00051 0.00025 1.99648 A53 2.09902 -0.00001 0.00019 -0.00034 -0.00015 2.09887 A54 2.18788 -0.00005 0.00007 -0.00018 -0.00011 2.18777 A55 2.12227 -0.00005 -0.00016 0.00021 0.00005 2.12232 A56 2.08001 0.00004 0.00006 -0.00006 -0.00000 2.08001 A57 2.08091 0.00001 0.00009 -0.00015 -0.00005 2.08086 A58 2.10473 0.00007 -0.00001 0.00011 0.00010 2.10483 A59 2.10852 0.00001 0.00010 -0.00012 -0.00002 2.10849 A60 2.06992 -0.00008 -0.00009 0.00002 -0.00007 2.06984 A61 2.08933 -0.00008 -0.00018 0.00019 0.00001 2.08934 A62 2.09975 0.00003 -0.00003 0.00009 0.00006 2.09981 A63 2.09410 0.00005 0.00022 -0.00028 -0.00007 2.09403 A64 2.09714 0.00005 0.00025 -0.00037 -0.00012 2.09702 A65 2.09263 -0.00054 -0.00034 -0.00008 -0.00042 2.09221 A66 2.09342 0.00049 0.00009 0.00045 0.00054 2.09396 A67 2.08855 0.00003 -0.00014 0.00029 0.00015 2.08869 A68 2.09372 0.00002 0.00023 -0.00035 -0.00012 2.09360 A69 2.10092 -0.00005 -0.00009 0.00006 -0.00003 2.10089 A70 2.10571 -0.00008 -0.00001 -0.00007 -0.00009 2.10562 A71 2.07881 0.00003 0.00021 -0.00033 -0.00012 2.07869 A72 2.09866 0.00005 -0.00019 0.00040 0.00021 2.09887 A73 3.11366 0.00244 0.01757 0.01376 0.03133 3.14498 A74 3.14062 0.00005 0.00063 -0.00019 0.00044 3.14105 D1 -0.00717 0.00007 -0.00078 0.00242 0.00164 -0.00553 D2 3.08055 0.00002 -0.00123 0.00255 0.00132 3.08186 D3 0.00190 -0.00008 0.00064 -0.00226 -0.00161 0.00029 D4 3.13441 -0.00002 0.00040 -0.00107 -0.00067 3.13375 D5 -2.87988 -0.00005 -0.00123 0.00343 0.00220 -2.87768 D6 -0.77979 0.00026 -0.00197 0.00513 0.00317 -0.77663 D7 1.29159 -0.00002 -0.00111 0.00350 0.00239 1.29399 D8 0.00346 -0.00008 -0.00164 0.00169 0.00005 0.00351 D9 3.13638 0.00001 0.00048 -0.00072 -0.00023 3.13615 D10 -0.00570 0.00005 0.00065 -0.00055 0.00010 -0.00560 D11 3.13673 0.00004 0.00099 -0.00122 -0.00023 3.13650 D12 -0.00378 -0.00005 -0.00136 0.00159 0.00023 -0.00355 D13 -3.10739 -0.00004 -0.00116 0.00144 0.00028 -3.10712 D14 0.00016 0.00008 0.00189 -0.00206 -0.00017 -0.00001 D15 -3.13292 -0.00000 -0.00020 0.00030 0.00010 -3.13282 D16 0.00631 0.00000 0.00045 -0.00067 -0.00022 0.00609 D17 -3.13608 0.00001 0.00014 -0.00004 0.00010 -3.13598 D18 3.10597 -0.00001 0.00024 -0.00053 -0.00029 3.10568 D19 -0.03642 -0.00000 -0.00007 0.00010 0.00003 -0.03639 D20 1.78133 0.00005 -0.00020 0.00069 0.00049 1.78182 D21 -0.33301 -0.00000 -0.00030 0.00055 0.00024 -0.33277 D22 -2.41195 -0.00002 0.00023 -0.00040 -0.00017 -2.41212 D23 -1.31419 0.00006 0.00002 0.00054 0.00057 -1.31363 D24 2.85465 0.00001 -0.00008 0.00040 0.00032 2.85497 D25 0.77572 -0.00001 0.00045 -0.00054 -0.00009 0.77562 D26 0.01063 -0.00004 0.00070 -0.00189 -0.00120 0.00943 D27 -3.07942 0.00000 0.00109 -0.00195 -0.00086 -3.08027 D28 -0.00932 -0.00001 -0.00020 0.00015 -0.00005 -0.00937 D29 -3.14077 0.00001 -0.00029 0.00070 0.00042 -3.14035 D30 1.14341 0.00001 0.00256 -0.00298 -0.00042 1.14299 D31 -0.97259 -0.00005 0.00320 -0.00364 -0.00044 -0.97303 D32 -3.01413 -0.00009 0.00348 -0.00548 -0.00200 -3.01613 D33 -3.05080 0.00007 0.00247 -0.00243 0.00005 -3.05075 D34 1.11638 0.00002 0.00311 -0.00308 0.00002 1.11641 D35 -0.92515 -0.00002 0.00339 -0.00493 -0.00154 -0.92669 D36 -0.96081 0.00010 0.00234 -0.00217 0.00018 -0.96063 D37 -3.07681 0.00004 0.00297 -0.00282 0.00015 -3.07666 D38 1.16484 0.00000 0.00326 -0.00467 -0.00141 1.16342 D39 -0.03496 -0.00012 0.00128 -0.00737 -0.00609 -0.04105 D40 -3.11772 -0.00018 0.00081 -0.00711 -0.00630 -3.12402 D41 2.01063 -0.00023 0.00063 -0.00678 -0.00614 2.00449 D42 -1.07213 -0.00030 0.00017 -0.00652 -0.00635 -1.07848 D43 -2.17363 -0.00001 -0.00006 -0.00435 -0.00441 -2.17804 D44 1.02680 -0.00007 -0.00053 -0.00409 -0.00462 1.02218 D45 0.10212 -0.00007 0.00189 -0.00346 -0.00157 0.10055 D46 -3.03004 -0.00009 0.00115 -0.00272 -0.00157 -3.03162 D47 -1.95128 0.00022 0.00175 -0.00226 -0.00051 -1.95179 D48 1.19974 0.00020 0.00101 -0.00152 -0.00052 1.19922 D49 2.23786 -0.00020 0.00237 -0.00490 -0.00252 2.23534 D50 -0.89430 -0.00022 0.00163 -0.00416 -0.00253 -0.89683 D51 -3.10722 -0.00002 -0.00044 0.00055 0.00011 -3.10711 D52 -0.02713 -0.00005 0.00139 -0.00258 -0.00120 -0.02833 D53 -0.02234 0.00006 0.00004 0.00028 0.00032 -0.02202 D54 3.05774 0.00003 0.00187 -0.00285 -0.00098 3.05676 D55 0.05361 -0.00007 0.00201 -0.00270 -0.00068 0.05293 D56 -3.12561 -0.00002 0.00075 -0.00149 -0.00074 -3.12636 D57 -3.03012 -0.00013 0.00158 -0.00248 -0.00090 -3.03102 D58 0.07384 -0.00008 0.00031 -0.00127 -0.00096 0.07288 D59 3.13890 -0.00002 0.00051 -0.00090 -0.00039 3.13850 D60 -0.05790 -0.00001 -0.00062 0.00118 0.00056 -0.05734 D61 0.05640 0.00001 -0.00122 0.00207 0.00085 0.05725 D62 -3.14039 0.00002 -0.00235 0.00415 0.00179 -3.13860 D63 -3.10845 -0.00002 -0.00033 0.00045 0.00012 -3.10832 D64 0.09007 0.00001 -0.00017 0.00032 0.00015 0.09022 D65 0.08912 -0.00003 0.00084 -0.00168 -0.00084 0.08828 D66 -2.99556 0.00001 0.00100 -0.00181 -0.00081 -2.99637 D67 -0.03793 0.00002 -0.00047 0.00070 0.00023 -0.03771 D68 3.04395 -0.00002 -0.00064 0.00085 0.00020 3.04416 D69 3.05985 0.00010 -0.00138 0.00201 0.00063 3.06048 D70 -0.04321 0.00004 -0.00010 0.00078 0.00068 -0.04253 D71 0.08239 0.00002 0.00109 -0.00159 -0.00051 0.08189 D72 -3.11761 -0.00002 0.00060 -0.00146 -0.00086 -3.11848 D73 -3.06849 0.00004 0.00182 -0.00232 -0.00050 -3.06899 D74 0.01469 -0.00000 0.00133 -0.00219 -0.00086 0.01383 D75 0.00375 0.00007 -0.00040 0.00174 0.00133 0.00508 D76 3.13460 0.00004 -0.00031 0.00115 0.00084 3.13543 D77 -3.12789 0.00001 -0.00014 0.00043 0.00029 -3.12760 D78 0.00296 -0.00001 -0.00005 -0.00015 -0.00020 0.00276 D79 -3.06058 -0.00004 0.00103 -0.00262 -0.00160 -3.06218 D80 0.08052 -0.00003 0.00092 -0.00230 -0.00139 0.07913 D81 0.09234 -0.00001 0.00093 -0.00201 -0.00107 0.09126 D82 -3.04974 -0.00001 0.00082 -0.00169 -0.00087 -3.05061 D83 -3.13892 0.00001 -0.00009 0.00024 0.00015 -3.13878 D84 0.00944 0.00000 -0.00011 0.00020 0.00009 0.00953 D85 0.00316 -0.00000 0.00002 -0.00008 -0.00006 0.00310 D86 -3.13166 -0.00001 -0.00000 -0.00012 -0.00012 -3.13178 D87 3.13919 -0.00000 0.00010 -0.00024 -0.00013 3.13906 D88 -0.00106 -0.00001 0.00017 -0.00038 -0.00020 -0.00127 D89 -0.00288 0.00000 -0.00000 0.00007 0.00007 -0.00281 D90 3.14005 0.00000 0.00007 -0.00007 0.00000 3.14005 D91 -0.00118 0.00000 -0.00001 0.00005 0.00003 -0.00115 D92 -3.14051 -0.00000 -0.00003 0.00002 -0.00001 -3.14052 D93 3.13379 0.00001 0.00000 0.00008 0.00009 3.13388 D94 -0.00554 0.00000 -0.00001 0.00006 0.00005 -0.00549 D95 -0.00112 -0.00000 -0.00000 -0.00000 -0.00001 -0.00113 D96 3.14144 -0.00001 0.00001 -0.00010 -0.00009 3.14135 D97 3.13822 0.00000 0.00001 0.00002 0.00004 3.13825 D98 -0.00240 -0.00000 0.00002 -0.00008 -0.00005 -0.00246 D99 0.00140 0.00000 0.00002 -0.00000 0.00001 0.00141 D100 -3.14104 -0.00000 -0.00001 0.00001 -0.00000 -3.14104 D101 -3.14116 0.00001 0.00000 0.00010 0.00010 -3.14106 D102 -0.00041 0.00000 -0.00002 0.00011 0.00009 -0.00033 D103 0.00062 -0.00000 -0.00001 -0.00003 -0.00004 0.00057 D104 3.14086 -0.00000 -0.00008 0.00011 0.00002 3.14088 D105 -3.14013 -0.00000 0.00001 -0.00004 -0.00003 -3.14016 D106 0.00012 -0.00000 -0.00006 0.00010 0.00004 0.00015 Item Value Threshold Converged? Maximum Force 0.002444 0.000002 NO RMS Force 0.000215 0.000001 NO Maximum Displacement 0.047349 0.000006 NO RMS Displacement 0.005890 0.000004 NO Predicted change in Energy=-4.454214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190713 5.355953 7.719849 2 9 0 -0.350847 7.430079 1.474821 3 9 0 2.969784 10.150976 4.812407 4 8 0 2.728432 5.927096 5.045376 5 1 0 1.781593 5.739274 4.993380 6 7 0 5.154613 6.081003 1.628017 7 7 0 4.906806 8.143267 2.520231 8 7 0 4.746842 7.193671 3.467088 9 7 0 1.884755 7.725685 8.747048 10 7 0 -0.106242 9.151730 15.941138 11 6 0 5.148633 7.426057 1.438851 12 6 0 4.893250 5.973816 2.917381 13 6 0 4.417901 7.545572 4.824390 14 6 0 2.919132 7.317118 5.136706 15 6 0 2.018755 8.099457 4.125996 16 6 0 1.194313 7.399252 3.239906 17 6 0 0.436365 8.114560 2.325275 18 6 0 0.422628 9.510415 2.309922 19 6 0 1.267611 10.196114 3.163494 20 6 0 2.059161 9.490403 4.028546 21 6 0 2.568478 7.841787 6.471732 22 6 0 2.206295 7.120928 7.593954 23 6 0 1.756050 5.502638 9.340123 24 6 0 1.638892 6.847410 9.725397 25 6 0 1.267388 7.318552 11.068002 26 6 0 1.095496 6.429150 12.136517 27 6 0 0.741984 6.895523 13.392480 28 6 0 0.556105 8.268832 13.596094 29 6 0 0.728219 9.167448 12.534570 30 6 0 1.081248 8.690790 11.283256 31 6 0 0.190981 8.753907 14.890654 32 1 0 5.335073 7.891768 0.480385 33 1 0 4.801799 5.061387 3.488652 34 1 0 1.167348 6.316655 3.201921 35 1 0 -0.295641 10.011402 1.660961 36 1 0 2.585401 8.919579 6.598301 37 1 0 1.595897 4.619975 9.944629 38 1 0 1.241902 5.362973 12.000917 39 1 0 0.611107 6.202949 14.216589 40 1 0 0.583986 10.230200 12.695907 41 1 0 1.216219 9.377512 10.455172 42 1 0 4.673190 8.593986 4.963801 43 1 0 5.003388 6.929152 5.511159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.054212 0.000000 3 F 5.661485 5.437770 0.000000 4 O 2.787140 4.948715 4.237179 0.000000 5 H 2.783514 4.448188 4.572489 0.966687 0.000000 6 N 6.813282 5.670411 5.610569 4.193851 4.776998 7 N 6.494791 5.407812 3.610681 4.004133 4.654310 8 N 5.291217 5.478270 3.703170 2.858179 3.638343 9 N 2.600841 7.613842 4.747707 4.201081 4.248116 10 N 9.342029 14.570458 11.589180 11.711160 11.621626 11 C 7.244692 5.499598 4.853189 4.594702 5.178501 12 C 5.545193 5.630473 4.973883 3.035949 3.747958 13 C 4.258930 5.828714 2.980824 2.350023 3.200217 14 C 3.324062 4.910695 2.852803 1.406011 1.950418 15 C 4.524618 3.618260 2.363121 2.463342 2.525681 16 C 5.023722 2.346059 3.632772 2.789353 2.484974 17 C 6.307859 1.345916 4.092801 4.175826 3.817121 18 C 7.046488 2.371383 3.627774 5.063558 4.823820 19 C 6.711158 3.622426 2.370304 4.888762 4.845212 20 C 5.544069 4.071190 1.371141 3.765505 3.883159 21 C 2.807111 5.801817 2.871717 2.392930 2.687987 22 C 1.769528 6.639151 4.183432 2.862360 2.975285 23 C 1.683965 8.367618 6.601546 4.423860 4.353255 24 C 2.559526 8.507090 6.068138 4.892512 4.862131 25 C 3.989292 9.729350 7.074831 6.351599 6.297583 26 C 4.675276 10.805810 8.426597 7.294026 7.209096 27 C 6.053746 11.979593 9.443449 8.634696 8.541814 28 C 6.759220 12.184060 9.301691 9.127842 9.050258 29 C 6.312521 11.247261 8.100849 8.401711 8.350540 30 C 5.004989 9.992281 6.897144 7.018715 6.983156 31 C 8.183243 13.491875 10.547256 10.552678 10.467765 32 H 8.290187 5.790660 5.428170 5.611922 6.134132 33 H 4.980720 6.017971 5.568888 2.733440 3.441712 34 H 4.730952 2.554897 4.532599 2.446849 1.979897 35 H 8.035253 2.588614 4.540274 6.105804 5.802672 36 H 3.756738 6.090174 2.203067 3.374461 3.651879 37 H 2.417667 9.133682 7.669370 5.195563 5.079584 38 H 4.384955 10.844744 8.808247 7.134952 7.038355 39 H 6.739450 12.836816 10.468472 9.416491 9.308739 40 H 7.148497 11.602903 8.236983 9.035816 8.996199 41 H 4.960299 9.321743 5.959365 6.592271 6.586926 42 H 4.923754 6.226444 2.312732 3.301672 4.063445 43 H 3.906969 6.723897 3.873494 2.529130 3.473308 6 7 8 9 10 6 N 0.000000 7 N 2.260616 0.000000 8 N 2.187805 1.350503 0.000000 9 N 8.004845 6.934004 6.029308 0.000000 10 N 15.555429 14.362047 13.527318 7.599513 0.000000 11 C 1.358304 1.319945 2.080670 8.009520 15.521211 12 C 1.319946 2.205545 1.345980 6.790074 14.307771 13 C 3.592284 2.430106 1.440244 4.672956 12.109075 14 C 4.340075 3.388113 2.478585 3.777755 11.369012 15 C 4.488614 3.304730 2.949079 4.638080 12.050746 16 C 4.474365 3.854101 3.565717 5.559845 12.887355 17 C 5.184920 4.474782 4.553239 6.594560 13.666084 18 C 5.883668 4.692673 5.040353 6.838104 13.646186 19 C 5.865203 4.227494 4.605635 6.136771 12.893657 20 C 5.193108 3.492688 3.579642 5.040725 12.112536 21 C 5.766284 4.601416 3.767387 2.378659 9.926717 22 C 6.735460 5.837859 4.846719 1.341173 8.896486 23 C 8.447563 7.963109 6.804187 2.304395 7.769002 24 C 8.860882 8.017040 6.996119 1.337529 6.854985 25 C 10.283742 9.326837 8.360387 2.435924 5.384687 26 C 11.270591 10.485096 9.437999 3.713817 4.830295 27 C 12.591161 11.709330 10.707062 4.855423 3.507935 28 C 13.006449 11.900382 11.014309 5.057031 2.591804 29 C 12.168484 10.899382 10.112584 4.214449 3.507317 30 C 10.799395 9.577331 8.761873 2.830089 4.828919 31 C 14.411093 13.252896 12.397099 6.455231 1.161947 32 H 2.151394 2.099438 3.123100 8.959353 16.438683 33 H 2.150827 3.232158 2.133102 6.577109 13.995863 34 H 4.293133 4.217198 3.694895 5.766149 13.112869 35 H 6.719701 5.594079 6.052134 7.758303 14.307284 36 H 6.273921 4.756284 4.177927 2.556052 9.725607 37 H 9.163247 8.859875 7.649241 3.341118 7.706634 38 H 11.109542 10.537787 9.405439 4.072263 5.630054 39 H 13.383962 12.610418 11.560173 5.818658 3.490554 40 H 12.672989 11.251064 10.569814 4.853667 3.488701 41 H 10.212569 8.837821 8.128208 2.468433 5.647628 42 H 4.204082 2.495748 2.050964 4.779359 11.985657 43 H 3.977564 3.229404 2.077020 4.564133 11.825085 11 12 13 14 15 11 C 0.000000 12 C 2.088127 0.000000 13 C 3.465563 2.516557 0.000000 14 C 4.319337 3.259909 1.547915 0.000000 15 C 4.179755 3.773834 2.559384 1.563416 0.000000 16 C 4.345246 3.977188 3.594930 2.565073 1.398265 17 C 4.844095 4.979679 4.735183 3.834605 2.397244 18 C 5.238171 5.732626 5.113254 4.362774 2.799383 19 C 5.070497 5.570784 4.439400 3.861309 2.426231 20 C 4.529115 4.651143 3.159017 2.586646 1.394941 21 C 5.670972 4.639752 2.494363 1.476662 2.423029 22 C 6.829037 5.514157 3.569595 2.566066 3.608244 23 C 8.811314 7.163495 5.625911 4.723750 5.830918 24 C 9.017758 7.596256 5.677165 4.787038 5.750236 25 C 10.382493 9.021520 6.997139 6.156990 7.026081 26 C 11.483110 9.981120 8.108760 7.287763 8.234731 27 C 12.751050 11.305320 9.345967 8.548422 9.431190 28 C 13.023061 11.752142 9.611418 8.834642 9.583882 29 C 12.070107 10.956145 8.700064 7.934243 8.573810 30 C 10.726392 9.586510 7.359465 6.560859 7.242580 31 C 14.397656 13.160529 10.984380 10.229696 10.938324 32 H 1.081806 3.132523 4.453250 5.277151 4.932705 33 H 3.148594 1.080389 2.846533 3.368803 4.169102 34 H 4.493308 3.752446 3.835198 2.795187 2.181099 35 H 6.031041 6.693675 6.189109 5.447453 3.884373 36 H 5.951528 5.249082 2.897018 2.194429 2.665705 37 H 9.635574 7.879571 6.537559 5.669361 6.792797 38 H 11.448847 9.808981 8.145750 7.331383 8.372946 39 H 13.614541 12.085585 10.222902 9.434650 10.363314 40 H 12.466777 11.502441 9.157888 8.430924 8.946620 41 H 10.028265 9.051188 6.731454 5.952413 6.506609 42 H 3.743712 3.331900 1.088016 2.176467 2.827101 43 H 4.105083 2.766313 1.092896 2.152872 3.492325 16 17 18 19 20 16 C 0.000000 17 C 1.386615 0.000000 18 C 2.432566 1.396007 0.000000 19 C 2.798865 2.392999 1.383027 0.000000 20 C 2.396420 2.725352 2.373249 1.368537 0.000000 21 C 3.539614 4.670484 4.970881 4.263748 2.991070 22 C 4.478761 5.646143 6.067298 5.474200 4.283479 23 C 6.412905 7.600776 8.201465 7.772904 6.648834 24 C 6.524092 7.603522 7.972463 7.376330 6.294137 25 C 7.828853 8.818134 9.067626 8.411991 7.409304 26 C 8.949891 9.976749 10.320316 9.733179 8.720041 27 C 10.175122 11.138334 11.391345 10.761150 9.805694 28 C 10.412209 11.272510 11.355043 10.632958 9.761628 29 C 9.472832 10.267592 10.234962 9.442784 8.615576 30 C 8.147167 8.999629 9.034727 8.260222 7.363865 31 C 11.772073 12.584027 12.605586 11.864458 11.046172 32 H 5.000342 5.239332 5.486287 5.390114 5.086913 33 H 4.305978 5.452736 6.352983 6.241925 5.237340 34 H 1.083599 2.129626 3.398584 3.880945 3.398723 35 H 3.396521 2.138961 1.089976 2.176116 3.379644 36 H 3.940221 4.850275 4.839098 3.894100 2.684476 37 H 7.269041 8.462339 9.142303 8.785492 7.676960 38 H 8.994665 10.091489 10.572978 10.072733 9.014560 39 H 11.057072 12.045253 12.358947 11.770610 10.802798 40 H 9.889526 10.585260 10.412147 9.556956 8.823071 41 H 7.481581 8.264287 8.184897 7.337664 6.482655 42 H 4.062239 5.014215 5.094133 4.172036 2.917432 43 H 4.459668 5.693220 6.155827 5.490046 4.174521 21 22 23 24 25 21 C 0.000000 22 C 1.382098 0.000000 23 C 3.789369 2.422951 0.000000 24 C 3.526932 2.222568 1.403771 0.000000 25 C 4.805445 3.604110 2.553800 1.470570 0.000000 26 C 6.021213 4.727295 3.019035 2.506735 1.400824 27 C 7.219989 5.984808 4.403414 3.775481 2.420373 28 C 7.415426 6.329810 5.215839 4.263233 2.792884 29 C 6.473170 5.548211 4.969080 3.755443 2.420732 30 C 5.107193 4.164270 3.794131 2.477083 1.401435 31 C 8.795607 7.744027 6.620316 5.693071 4.222744 32 H 6.599454 7.809373 9.849483 10.011129 11.356596 33 H 4.649421 5.275590 6.611430 7.217399 8.662182 34 H 3.870512 4.584345 6.219865 6.561997 7.930261 35 H 6.004492 7.057969 9.138267 8.876283 9.908931 36 H 1.085331 2.090500 4.458800 3.868914 4.927339 37 H 4.836010 3.486119 1.081744 2.238611 2.941463 38 H 6.202919 4.841671 2.713609 2.745750 2.166857 39 H 8.154747 6.873617 5.057790 4.652147 3.404244 40 H 6.955795 6.191073 5.914800 4.623854 3.405115 41 H 4.478264 3.776108 4.068095 2.666953 2.148836 42 H 2.696196 3.895276 6.100683 5.910186 7.105455 43 H 2.772074 3.492641 5.219302 5.393174 6.707297 26 27 28 29 30 26 C 0.000000 27 C 1.385611 0.000000 28 C 2.409509 1.400709 0.000000 29 C 2.791346 2.428547 1.401416 0.000000 30 C 2.417286 2.790504 2.408950 1.384781 0.000000 31 C 3.715900 2.449840 1.429860 2.451688 3.716165 32 H 12.489143 13.740858 13.964331 12.967415 11.637676 33 H 9.507525 10.859649 11.422522 10.736966 9.368614 34 H 8.935593 10.215847 10.593557 9.768224 8.423296 35 H 11.158184 12.182525 12.091709 10.954265 9.809608 36 H 6.252511 7.325016 7.315095 6.224938 4.925812 37 H 2.885808 4.218408 5.265787 5.304731 4.316054 38 H 1.084691 2.129572 3.385103 3.875911 3.408110 39 H 2.147672 1.084409 2.157756 3.410448 3.874897 40 H 3.875892 3.410315 2.158258 1.084562 2.147705 41 H 3.396224 3.874655 3.395631 2.146199 1.084217 42 H 8.302667 9.454195 9.569357 8.556179 7.269589 43 H 7.708242 8.959683 9.324121 8.521464 7.197476 31 32 33 34 35 31 C 0.000000 32 H 15.325170 0.000000 33 H 12.841340 4.164746 0.000000 34 H 11.979983 5.220889 3.855794 0.000000 35 H 13.298229 6.131194 7.336688 4.262165 0.000000 36 H 8.632718 6.785720 5.428442 4.507937 5.819778 37 H 6.597450 10.689153 7.221654 6.966095 10.063029 38 H 4.577494 12.484851 9.231602 8.850841 11.440569 39 H 2.671752 14.623654 11.573837 11.029290 13.151818 40 H 2.674100 13.313905 11.370142 10.285520 11.072112 41 H 4.594943 10.893520 8.945262 7.872794 8.945708 42 H 10.893034 4.586090 3.830387 4.536672 6.132462 43 H 10.698781 5.132771 2.760384 4.519175 7.239061 36 37 38 39 40 36 H 0.000000 37 H 5.537474 0.000000 38 H 6.606261 2.214877 0.000000 39 H 8.325637 4.661036 2.452073 0.000000 40 H 6.550129 6.329938 4.960420 4.304876 0.000000 41 H 4.118229 4.799892 4.301919 4.959059 2.479454 42 H 2.671416 7.076097 8.469603 10.384202 8.898553 43 H 3.315168 6.049706 7.662809 9.777730 9.058070 41 42 43 41 H 0.000000 42 H 6.536032 0.000000 43 H 6.691814 1.783342 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167596 0.0585063 0.0553655 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5369412595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.004198 -0.002999 0.002898 Rot= 1.000000 0.000100 -0.000009 -0.000170 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1707 222. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2989 855. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987035 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015555 -0.000140005 0.000080216 2 9 0.000071189 0.000012182 0.000112812 3 9 -0.000120254 0.000087728 -0.000168699 4 8 -0.000238920 -0.000383213 0.000098148 5 1 0.000202246 -0.000003630 -0.000151051 6 7 -0.000117974 -0.000394291 0.000010534 7 7 -0.000204516 0.000409250 0.000056236 8 7 0.000097301 0.000010366 -0.000273407 9 7 0.000004657 0.000031998 -0.000286049 10 7 -0.000008387 -0.000099494 0.000133740 11 6 0.000104855 -0.000119611 0.000622609 12 6 0.000039404 -0.000017322 -0.000377769 13 6 0.000092116 -0.000020117 -0.000007287 14 6 0.000222730 0.000511487 -0.000153885 15 6 -0.000201112 -0.000432169 -0.000136874 16 6 0.000067016 0.000140091 0.000012941 17 6 -0.000055172 -0.000331772 -0.000147325 18 6 0.000046780 0.000444788 0.000039087 19 6 0.000102588 -0.000331910 0.000059939 20 6 -0.000091687 0.000548322 0.000117440 21 6 -0.000029672 0.000022777 0.000069077 22 6 -0.000038474 0.000175407 0.000124807 23 6 -0.000011727 0.000122524 0.000084269 24 6 0.000028902 -0.000271345 0.000037199 25 6 0.000010006 -0.000018306 0.000038964 26 6 -0.000015224 -0.000103540 0.000067453 27 6 0.000017172 -0.000126996 0.000006585 28 6 -0.000008138 -0.000110982 0.000124529 29 6 0.000011369 0.000122691 -0.000079342 30 6 -0.000028649 0.000146348 0.000105593 31 6 0.000031821 0.000202771 -0.000305545 32 1 -0.000031470 -0.000024398 0.000084213 33 1 0.000029028 0.000045520 -0.000036817 34 1 -0.000011855 -0.000004181 0.000011999 35 1 -0.000002793 -0.000020180 0.000033600 36 1 0.000038256 -0.000046594 0.000013727 37 1 0.000002639 0.000018123 -0.000018231 38 1 -0.000018795 0.000052922 0.000027687 39 1 0.000012306 -0.000006589 -0.000040025 40 1 0.000011796 -0.000011528 -0.000025021 41 1 -0.000013004 -0.000003797 0.000046000 42 1 -0.000000030 -0.000119903 0.000053638 43 1 -0.000011880 0.000036576 -0.000065716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622609 RMS 0.000161384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469768 RMS 0.000110563 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -4.02D-05 DEPred=-4.45D-05 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 2.1213D-01 1.0693D-01 Trust test= 9.02D-01 RLast= 3.56D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00849 0.01058 0.01157 0.01200 Eigenvalues --- 0.01298 0.01459 0.01568 0.01660 0.01694 Eigenvalues --- 0.01724 0.01795 0.01834 0.01974 0.02043 Eigenvalues --- 0.02078 0.02078 0.02107 0.02139 0.02142 Eigenvalues --- 0.02148 0.02181 0.02181 0.02199 0.02212 Eigenvalues --- 0.02215 0.02216 0.02255 0.02290 0.02327 Eigenvalues --- 0.02347 0.02456 0.02482 0.02524 0.02623 Eigenvalues --- 0.03331 0.04476 0.05490 0.06734 0.07240 Eigenvalues --- 0.07925 0.08433 0.09388 0.12095 0.12869 Eigenvalues --- 0.15778 0.15984 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16012 0.16045 Eigenvalues --- 0.16196 0.17207 0.19392 0.22026 0.22130 Eigenvalues --- 0.22964 0.23080 0.23493 0.23529 0.23618 Eigenvalues --- 0.23738 0.23998 0.24486 0.24876 0.24969 Eigenvalues --- 0.24994 0.24999 0.25221 0.25509 0.25865 Eigenvalues --- 0.26742 0.27731 0.28361 0.31962 0.32609 Eigenvalues --- 0.34312 0.34499 0.34948 0.35095 0.35222 Eigenvalues --- 0.35332 0.35373 0.35411 0.35442 0.35548 Eigenvalues --- 0.35628 0.35794 0.35812 0.35890 0.36868 Eigenvalues --- 0.39792 0.41049 0.41700 0.42448 0.42666 Eigenvalues --- 0.43425 0.43906 0.44386 0.45522 0.45586 Eigenvalues --- 0.46687 0.46745 0.46803 0.47299 0.48096 Eigenvalues --- 0.48817 0.50105 0.51717 0.52097 0.52403 Eigenvalues --- 0.53806 0.54202 0.54334 0.56031 0.57066 Eigenvalues --- 0.59741 0.64232 1.26763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.24347114D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00380 -0.06978 0.10932 -0.04334 Iteration 1 RMS(Cart)= 0.00499109 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34392 0.00015 0.00002 0.00071 0.00072 3.34465 R2 3.18223 0.00003 0.00003 0.00045 0.00048 3.18271 R3 2.54341 -0.00012 0.00001 -0.00045 -0.00044 2.54297 R4 2.59108 -0.00013 -0.00002 -0.00036 -0.00039 2.59069 R5 1.82677 -0.00019 0.00002 -0.00013 -0.00010 1.82667 R6 2.65698 0.00039 -0.00003 0.00104 0.00101 2.65799 R7 2.56682 0.00013 -0.00001 0.00017 0.00016 2.56698 R8 2.49434 -0.00041 -0.00003 -0.00048 -0.00050 2.49383 R9 2.55208 -0.00024 -0.00003 -0.00010 -0.00014 2.55194 R10 2.49433 -0.00009 0.00000 -0.00013 -0.00013 2.49420 R11 2.54353 0.00017 0.00002 0.00029 0.00031 2.54384 R12 2.72167 -0.00008 0.00001 -0.00031 -0.00030 2.72136 R13 2.53445 -0.00013 0.00003 -0.00035 -0.00032 2.53413 R14 2.52756 0.00018 0.00003 0.00023 0.00027 2.52783 R15 2.19576 0.00009 -0.00000 0.00003 0.00003 2.19579 R16 2.04432 -0.00009 -0.00001 -0.00013 -0.00014 2.04418 R17 2.04164 -0.00006 -0.00000 -0.00007 -0.00007 2.04157 R18 2.92514 -0.00004 -0.00003 -0.00020 -0.00023 2.92491 R19 2.05605 -0.00011 0.00003 -0.00019 -0.00016 2.05589 R20 2.06527 -0.00007 0.00002 -0.00012 -0.00010 2.06517 R21 2.95443 0.00021 -0.00011 0.00049 0.00038 2.95481 R22 2.79049 0.00017 0.00004 0.00046 0.00049 2.79098 R23 2.64234 -0.00009 0.00001 -0.00016 -0.00015 2.64219 R24 2.63606 0.00047 -0.00013 0.00093 0.00080 2.63685 R25 2.62032 -0.00004 0.00001 -0.00000 0.00000 2.62033 R26 2.04771 0.00000 -0.00001 0.00007 0.00006 2.04777 R27 2.63807 0.00025 -0.00003 0.00058 0.00055 2.63862 R28 2.61354 -0.00015 0.00002 -0.00062 -0.00060 2.61294 R29 2.05976 -0.00003 0.00000 -0.00008 -0.00008 2.05968 R30 2.58616 -0.00024 0.00003 -0.00060 -0.00057 2.58559 R31 2.61179 0.00011 0.00009 0.00006 0.00015 2.61193 R32 2.05098 -0.00004 0.00002 -0.00014 -0.00012 2.05086 R33 2.65274 -0.00014 -0.00002 -0.00043 -0.00045 2.65229 R34 2.04420 -0.00003 0.00001 -0.00006 -0.00005 2.04415 R35 2.77897 0.00011 -0.00000 0.00022 0.00022 2.77919 R36 2.64717 0.00007 -0.00000 0.00011 0.00010 2.64728 R37 2.64833 0.00014 -0.00004 0.00032 0.00028 2.64861 R38 2.61843 -0.00007 0.00003 -0.00022 -0.00019 2.61823 R39 2.04977 -0.00006 0.00000 -0.00007 -0.00006 2.04971 R40 2.64696 0.00010 -0.00003 0.00022 0.00020 2.64715 R41 2.04924 -0.00003 0.00000 -0.00002 -0.00002 2.04922 R42 2.64829 0.00006 -0.00001 0.00010 0.00010 2.64839 R43 2.70204 -0.00013 0.00002 -0.00025 -0.00023 2.70181 R44 2.61686 -0.00012 0.00003 -0.00027 -0.00023 2.61662 R45 2.04953 -0.00002 -0.00000 0.00001 0.00001 2.04954 R46 2.04887 -0.00004 0.00001 -0.00008 -0.00007 2.04880 A1 1.55464 0.00002 0.00010 -0.00025 -0.00015 1.55449 A2 1.90543 0.00009 -0.00005 0.00015 0.00010 1.90553 A3 1.78808 -0.00032 -0.00009 -0.00048 -0.00057 1.78751 A4 1.78650 -0.00044 -0.00010 -0.00073 -0.00083 1.78567 A5 1.91562 0.00023 0.00004 0.00033 0.00037 1.91599 A6 2.11296 -0.00023 -0.00005 -0.00061 -0.00066 2.11230 A7 2.25386 -0.00000 0.00000 0.00025 0.00025 2.25411 A8 1.95721 0.00006 0.00013 -0.00005 0.00008 1.95728 A9 2.00951 0.00045 0.00012 0.00079 0.00091 2.01042 A10 2.15187 -0.00021 -0.00006 -0.00032 -0.00039 2.15149 A11 2.12177 -0.00024 -0.00006 -0.00045 -0.00051 2.12126 A12 1.92505 0.00007 0.00003 0.00009 0.00012 1.92516 A13 2.21662 -0.00005 -0.00004 -0.00006 -0.00010 2.21652 A14 2.14152 -0.00002 0.00001 -0.00003 -0.00002 2.14150 A15 1.95544 -0.00012 0.00004 -0.00041 -0.00037 1.95507 A16 1.87822 0.00006 -0.00013 0.00055 0.00042 1.87865 A17 1.90926 0.00001 0.00011 -0.00011 0.00000 1.90926 A18 1.92149 0.00003 -0.00010 0.00019 0.00009 1.92158 A19 1.88460 0.00005 0.00007 -0.00011 -0.00003 1.88457 A20 1.91482 -0.00004 0.00000 -0.00012 -0.00011 1.91471 A21 1.83810 -0.00015 0.00012 -0.00100 -0.00088 1.83722 A22 1.95477 -0.00006 -0.00005 -0.00072 -0.00076 1.95401 A23 1.95820 0.00010 0.00043 -0.00045 -0.00002 1.95818 A24 1.93192 0.00019 -0.00025 0.00114 0.00090 1.93282 A25 1.93896 -0.00002 -0.00013 0.00063 0.00050 1.93946 A26 1.84410 -0.00007 -0.00014 0.00044 0.00030 1.84440 A27 2.09284 -0.00015 0.00012 -0.00051 -0.00039 2.09245 A28 2.12639 0.00024 -0.00019 0.00065 0.00046 2.12685 A29 2.06251 -0.00009 0.00007 -0.00012 -0.00005 2.06246 A30 2.07370 0.00010 -0.00002 0.00044 0.00043 2.07412 A31 2.13790 -0.00005 0.00000 -0.00024 -0.00024 2.13766 A32 2.06993 -0.00005 0.00002 -0.00023 -0.00021 2.06972 A33 2.06480 -0.00005 0.00002 -0.00008 -0.00006 2.06474 A34 2.08955 0.00010 -0.00000 0.00024 0.00023 2.08979 A35 2.12756 -0.00005 -0.00003 -0.00016 -0.00018 2.12738 A36 2.07481 -0.00007 -0.00000 -0.00071 -0.00071 2.07410 A37 2.06305 0.00003 -0.00001 0.00039 0.00038 2.06343 A38 2.14384 0.00004 0.00001 0.00031 0.00031 2.14415 A39 2.08040 0.00019 0.00002 0.00143 0.00146 2.08186 A40 2.04844 0.00027 -0.00011 0.00113 0.00102 2.04946 A41 2.09100 -0.00018 0.00017 -0.00033 -0.00016 2.09084 A42 2.14313 -0.00009 -0.00006 -0.00086 -0.00092 2.14221 A43 2.22812 0.00031 0.00037 0.00041 0.00079 2.22890 A44 2.04268 -0.00015 -0.00021 -0.00006 -0.00027 2.04241 A45 2.01235 -0.00016 -0.00016 -0.00035 -0.00051 2.01184 A46 1.96760 -0.00007 -0.00015 0.00006 -0.00009 1.96752 A47 2.18990 0.00021 0.00023 0.00021 0.00045 2.19034 A48 2.12439 -0.00013 -0.00008 -0.00032 -0.00040 2.12399 A49 1.94880 0.00001 -0.00004 0.00006 0.00001 1.94881 A50 2.09998 -0.00001 0.00003 0.00002 0.00005 2.10003 A51 2.23437 0.00000 0.00001 -0.00008 -0.00007 2.23431 A52 1.99648 -0.00002 -0.00003 0.00018 0.00015 1.99663 A53 2.09887 0.00003 0.00001 -0.00013 -0.00012 2.09875 A54 2.18777 -0.00001 0.00003 -0.00005 -0.00003 2.18775 A55 2.12232 -0.00004 0.00003 -0.00010 -0.00007 2.12225 A56 2.08001 0.00002 -0.00001 0.00010 0.00008 2.08009 A57 2.08086 0.00001 -0.00002 0.00000 -0.00002 2.08084 A58 2.10483 -0.00002 0.00002 -0.00002 0.00001 2.10484 A59 2.10849 0.00003 -0.00002 0.00008 0.00007 2.10856 A60 2.06984 -0.00001 -0.00000 -0.00007 -0.00007 2.06977 A61 2.08934 -0.00003 0.00000 -0.00005 -0.00005 2.08930 A62 2.09981 -0.00002 0.00002 -0.00009 -0.00007 2.09974 A63 2.09403 0.00005 -0.00003 0.00014 0.00011 2.09414 A64 2.09702 0.00007 -0.00003 0.00012 0.00010 2.09711 A65 2.09221 0.00002 -0.00004 0.00000 -0.00003 2.09218 A66 2.09396 -0.00009 0.00006 -0.00013 -0.00006 2.09389 A67 2.08869 -0.00005 0.00003 -0.00010 -0.00008 2.08862 A68 2.09360 0.00005 -0.00003 0.00013 0.00010 2.09371 A69 2.10089 0.00000 -0.00000 -0.00003 -0.00003 2.10086 A70 2.10562 0.00002 -0.00000 0.00004 0.00004 2.10566 A71 2.07869 0.00002 -0.00002 0.00001 -0.00000 2.07869 A72 2.09887 -0.00004 0.00002 -0.00005 -0.00003 2.09883 A73 3.14498 -0.00031 0.00352 -0.00728 -0.00377 3.14122 A74 3.14105 0.00002 0.00014 0.00077 0.00092 3.14197 D1 -0.00553 -0.00000 -0.00052 0.00044 -0.00008 -0.00561 D2 3.08186 -0.00003 -0.00040 -0.00058 -0.00097 3.08089 D3 0.00029 -0.00001 0.00053 -0.00054 -0.00001 0.00027 D4 3.13375 -0.00000 0.00016 -0.00030 -0.00014 3.13361 D5 -2.87768 0.00004 0.00037 0.00462 0.00499 -2.87269 D6 -0.77663 0.00015 0.00013 0.00498 0.00511 -0.77152 D7 1.29399 0.00009 0.00021 0.00474 0.00496 1.29894 D8 0.00351 -0.00009 -0.00047 -0.00206 -0.00254 0.00098 D9 3.13615 0.00002 0.00011 0.00028 0.00039 3.13654 D10 -0.00560 0.00004 0.00017 0.00089 0.00106 -0.00454 D11 3.13650 0.00004 0.00014 0.00093 0.00107 3.13756 D12 -0.00355 -0.00006 -0.00042 -0.00160 -0.00202 -0.00557 D13 -3.10712 -0.00005 -0.00029 -0.00096 -0.00125 -3.10836 D14 -0.00001 0.00010 0.00056 0.00230 0.00286 0.00285 D15 -3.13282 -0.00001 -0.00001 0.00000 -0.00000 -3.13283 D16 0.00609 0.00002 0.00016 0.00045 0.00061 0.00670 D17 -3.13598 0.00001 0.00019 0.00041 0.00060 -3.13538 D18 3.10568 -0.00000 0.00002 -0.00028 -0.00027 3.10541 D19 -0.03639 -0.00001 0.00004 -0.00032 -0.00027 -0.03667 D20 1.78182 0.00000 -0.00031 0.00022 -0.00008 1.78174 D21 -0.33277 -0.00001 -0.00012 -0.00013 -0.00025 -0.33302 D22 -2.41212 -0.00001 -0.00011 -0.00024 -0.00036 -2.41248 D23 -1.31363 0.00002 -0.00015 0.00101 0.00086 -1.31277 D24 2.85497 0.00001 0.00004 0.00065 0.00069 2.85566 D25 0.77562 0.00001 0.00004 0.00054 0.00058 0.77620 D26 0.00943 0.00001 0.00036 -0.00020 0.00016 0.00959 D27 -3.08027 0.00002 0.00023 0.00075 0.00098 -3.07929 D28 -0.00937 -0.00001 0.00005 -0.00022 -0.00018 -0.00955 D29 -3.14035 -0.00001 -0.00012 -0.00001 -0.00014 -3.14049 D30 1.14299 -0.00003 0.00063 0.00337 0.00399 1.14699 D31 -0.97303 0.00003 0.00074 0.00421 0.00495 -0.96809 D32 -3.01613 0.00000 0.00115 0.00255 0.00370 -3.01243 D33 -3.05075 -0.00000 0.00043 0.00392 0.00435 -3.04641 D34 1.11641 0.00005 0.00054 0.00476 0.00530 1.12171 D35 -0.92669 0.00002 0.00095 0.00311 0.00406 -0.92264 D36 -0.96063 -0.00000 0.00042 0.00382 0.00424 -0.95639 D37 -3.07666 0.00005 0.00053 0.00466 0.00520 -3.07146 D38 1.16342 0.00003 0.00094 0.00301 0.00395 1.16738 D39 -0.04105 0.00001 0.00088 -0.00536 -0.00448 -0.04553 D40 -3.12402 -0.00000 0.00098 -0.00568 -0.00470 -3.12872 D41 2.00449 -0.00008 0.00085 -0.00632 -0.00547 1.99901 D42 -1.07848 -0.00009 0.00094 -0.00664 -0.00569 -1.08417 D43 -2.17804 -0.00003 0.00047 -0.00468 -0.00420 -2.18224 D44 1.02218 -0.00005 0.00057 -0.00499 -0.00442 1.01776 D45 0.10055 0.00000 0.00065 0.00092 0.00157 0.10212 D46 -3.03162 -0.00002 0.00069 -0.00018 0.00051 -3.03111 D47 -1.95179 0.00013 0.00030 0.00205 0.00236 -1.94944 D48 1.19922 0.00011 0.00035 0.00095 0.00130 1.20052 D49 2.23534 -0.00005 0.00076 0.00006 0.00082 2.23616 D50 -0.89683 -0.00007 0.00080 -0.00104 -0.00024 -0.89707 D51 -3.10711 -0.00001 0.00008 -0.00024 -0.00016 -3.10727 D52 -0.02833 -0.00000 0.00008 -0.00058 -0.00050 -0.02883 D53 -0.02202 0.00002 -0.00002 0.00009 0.00007 -0.02195 D54 3.05676 0.00003 -0.00002 -0.00025 -0.00027 3.05650 D55 0.05293 0.00004 -0.00007 0.00158 0.00152 0.05445 D56 -3.12636 -0.00001 0.00005 -0.00036 -0.00031 -3.12667 D57 -3.03102 0.00002 0.00003 0.00129 0.00132 -3.02970 D58 0.07288 -0.00002 0.00014 -0.00066 -0.00052 0.07236 D59 3.13850 0.00002 0.00018 0.00014 0.00031 3.13882 D60 -0.05734 -0.00001 -0.00010 0.00019 0.00009 -0.05726 D61 0.05725 0.00001 0.00018 0.00046 0.00064 0.05789 D62 -3.13860 -0.00001 -0.00010 0.00051 0.00041 -3.13818 D63 -3.10832 -0.00002 -0.00018 0.00005 -0.00013 -3.10845 D64 0.09022 -0.00000 -0.00006 0.00034 0.00027 0.09049 D65 0.08828 0.00000 0.00010 0.00001 0.00011 0.08838 D66 -2.99637 0.00002 0.00022 0.00030 0.00051 -2.99586 D67 -0.03771 -0.00001 0.00002 -0.00054 -0.00051 -0.03822 D68 3.04416 -0.00003 -0.00010 -0.00083 -0.00094 3.04322 D69 3.06048 -0.00002 -0.00004 -0.00108 -0.00111 3.05937 D70 -0.04253 0.00002 -0.00014 0.00088 0.00074 -0.04179 D71 0.08189 0.00004 0.00018 0.00061 0.00079 0.08268 D72 -3.11848 0.00001 0.00032 -0.00048 -0.00016 -3.11863 D73 -3.06899 0.00006 0.00014 0.00170 0.00184 -3.06715 D74 0.01383 0.00003 0.00027 0.00061 0.00089 0.01472 D75 0.00508 0.00001 -0.00045 0.00057 0.00011 0.00519 D76 3.13543 0.00001 -0.00028 0.00034 0.00007 3.13550 D77 -3.12760 0.00001 -0.00004 0.00029 0.00025 -3.12735 D78 0.00276 -0.00000 0.00013 0.00007 0.00020 0.00296 D79 -3.06218 -0.00002 0.00022 -0.00168 -0.00147 -3.06364 D80 0.07913 -0.00002 0.00018 -0.00147 -0.00129 0.07785 D81 0.09126 -0.00002 0.00003 -0.00145 -0.00142 0.08985 D82 -3.05061 -0.00001 -0.00000 -0.00124 -0.00124 -3.05185 D83 -3.13878 0.00000 -0.00001 0.00016 0.00015 -3.13863 D84 0.00953 -0.00000 0.00000 0.00002 0.00002 0.00955 D85 0.00310 -0.00000 0.00003 -0.00005 -0.00003 0.00307 D86 -3.13178 -0.00001 0.00004 -0.00019 -0.00016 -3.13194 D87 3.13906 -0.00000 0.00000 -0.00011 -0.00011 3.13895 D88 -0.00127 -0.00000 0.00002 -0.00014 -0.00012 -0.00139 D89 -0.00281 0.00000 -0.00003 0.00009 0.00007 -0.00274 D90 3.14005 0.00000 -0.00001 0.00006 0.00005 3.14010 D91 -0.00115 0.00000 -0.00000 0.00002 0.00001 -0.00113 D92 -3.14052 -0.00000 -0.00000 -0.00006 -0.00007 -3.14059 D93 3.13388 0.00000 -0.00001 0.00015 0.00014 3.13402 D94 -0.00549 0.00000 -0.00001 0.00007 0.00006 -0.00544 D95 -0.00113 -0.00000 -0.00002 -0.00002 -0.00003 -0.00116 D96 3.14135 -0.00000 -0.00001 -0.00013 -0.00014 3.14121 D97 3.13825 0.00000 -0.00002 0.00006 0.00004 3.13830 D98 -0.00246 -0.00000 -0.00001 -0.00005 -0.00006 -0.00251 D99 0.00141 0.00000 0.00002 0.00006 0.00007 0.00149 D100 -3.14104 0.00000 0.00001 -0.00000 0.00001 -3.14103 D101 -3.14106 0.00000 0.00001 0.00017 0.00018 -3.14089 D102 -0.00033 0.00000 0.00000 0.00011 0.00011 -0.00022 D103 0.00057 -0.00000 0.00001 -0.00010 -0.00009 0.00048 D104 3.14088 -0.00000 -0.00001 -0.00007 -0.00007 3.14081 D105 -3.14016 -0.00000 0.00001 -0.00004 -0.00003 -3.14018 D106 0.00015 -0.00000 -0.00000 -0.00001 -0.00001 0.00014 Item Value Threshold Converged? Maximum Force 0.000470 0.000002 NO RMS Force 0.000111 0.000001 NO Maximum Displacement 0.022666 0.000006 NO RMS Displacement 0.004991 0.000004 NO Predicted change in Energy=-6.207051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190797 5.353300 7.722733 2 9 0 -0.341518 7.427879 1.467055 3 9 0 2.963031 10.151809 4.818198 4 8 0 2.726545 5.924578 5.044605 5 1 0 1.779833 5.737959 4.987253 6 7 0 5.148799 6.088001 1.622850 7 7 0 4.907551 8.147485 2.524921 8 7 0 4.745482 7.193707 3.467100 9 7 0 1.883725 7.724107 8.747451 10 7 0 -0.104711 9.152654 15.942422 11 6 0 5.148628 7.434147 1.440898 12 6 0 4.887537 5.975813 2.911535 13 6 0 4.417959 7.540644 4.825851 14 6 0 2.918683 7.314869 5.137079 15 6 0 2.019145 8.097925 4.125863 16 6 0 1.199093 7.397750 3.235809 17 6 0 0.441433 8.112787 2.320725 18 6 0 0.423727 9.508918 2.308564 19 6 0 1.264717 10.194041 3.166017 20 6 0 2.055868 9.489645 4.032030 21 6 0 2.567497 7.839036 6.472451 22 6 0 2.205250 7.118535 7.594977 23 6 0 1.756625 5.501674 9.343249 24 6 0 1.638881 6.846598 9.726936 25 6 0 1.267686 7.319098 11.069276 26 6 0 1.095181 6.430552 12.138477 27 6 0 0.741859 6.898017 13.393975 28 6 0 0.556739 8.271693 13.596512 29 6 0 0.729478 9.169517 12.534352 30 6 0 1.082262 8.691740 11.283533 31 6 0 0.191653 8.757890 14.890525 32 1 0 5.336391 7.903763 0.484679 33 1 0 4.793145 5.061066 3.478530 34 1 0 1.175622 6.315140 3.194974 35 1 0 -0.294421 10.009695 1.659377 36 1 0 2.585036 8.916714 6.599379 37 1 0 1.597084 4.619689 9.948855 38 1 0 1.240846 5.364200 12.003723 39 1 0 0.610470 6.206069 14.218515 40 1 0 0.585852 10.232486 12.694840 41 1 0 1.217646 9.377753 10.454978 42 1 0 4.676211 8.587578 4.970169 43 1 0 5.001686 6.919476 5.509751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060454 0.000000 3 F 5.662010 5.437831 0.000000 4 O 2.790296 4.946897 4.239890 0.000000 5 H 2.792795 4.443845 4.572812 0.966633 0.000000 6 N 6.818954 5.653594 5.612698 4.195525 4.774062 7 N 6.496574 5.402743 3.613530 4.005860 4.653119 8 N 5.293763 5.471068 3.708500 2.859251 3.636639 9 N 2.600974 7.618637 4.743171 4.202347 4.253783 10 N 9.341720 14.579684 11.582647 11.713193 11.628731 11 C 7.248458 5.490212 4.854758 4.596955 5.177110 12 C 5.550456 5.615873 4.977754 3.036857 3.744730 13 C 4.258714 5.826392 2.989157 2.349554 3.199286 14 C 3.326135 4.910271 2.855150 1.406547 1.950916 15 C 4.527682 3.618142 2.364041 2.463318 2.523629 16 C 5.029487 2.345822 3.633219 2.788385 2.481879 17 C 6.313219 1.345683 4.093097 4.174868 3.813332 18 C 7.050172 2.371595 3.627622 5.063239 4.820222 19 C 6.712232 3.621894 2.369758 4.888184 4.841375 20 C 5.545164 4.071540 1.370936 3.766274 3.881211 21 C 2.807845 5.803913 2.870874 2.393572 2.690865 22 C 1.769911 6.643279 4.181565 2.863857 2.981140 23 C 1.684219 8.375375 6.599641 4.426955 4.362462 24 C 2.559566 8.513842 6.064115 4.894625 4.869655 25 C 3.989466 9.736735 7.069259 6.353708 6.305022 26 C 4.675429 10.813788 8.421585 7.296600 7.217232 27 C 6.053805 11.987739 9.437410 8.637044 8.549626 28 C 6.759322 12.191907 9.294292 9.129737 9.057323 29 C 6.312736 11.254573 8.092755 8.403226 8.356886 30 C 5.005330 9.999387 6.889822 7.020333 6.989605 31 C 8.183217 13.499732 10.539227 10.554405 10.474593 32 H 8.293917 5.781884 5.428254 5.614392 6.132943 33 H 4.987071 6.001050 5.573123 2.732962 3.437219 34 H 4.738810 2.554526 4.533179 2.445207 1.977492 35 H 8.038819 2.589398 4.539752 6.105259 5.798709 36 H 3.757029 6.092791 2.200215 3.374940 3.654010 37 H 2.417912 9.142485 7.667711 5.199046 5.089343 38 H 4.385134 10.852835 8.804481 7.137972 7.047060 39 H 6.739423 12.845187 10.462760 9.419003 9.316798 40 H 7.148717 11.609867 8.227939 9.036965 9.001848 41 H 4.960685 9.328224 5.951371 6.593430 6.592433 42 H 4.920818 6.228508 2.324845 3.301258 4.063204 43 H 3.905291 6.719501 3.883598 2.526351 3.471213 6 7 8 9 10 6 N 0.000000 7 N 2.261285 0.000000 8 N 2.187809 1.350430 0.000000 9 N 8.006091 6.931281 6.029353 0.000000 10 N 15.557687 14.358359 13.527584 7.600147 0.000000 11 C 1.358388 1.319876 2.079863 8.008083 15.519183 12 C 1.319679 2.205908 1.346142 6.792448 14.311495 13 C 3.592146 2.429452 1.440084 4.672788 12.109140 14 C 4.339174 3.387066 2.478045 3.778016 11.369864 15 C 4.483258 3.302781 2.946946 4.638659 12.052149 16 C 4.462876 3.849692 3.559776 5.563581 12.893317 17 C 5.171662 4.470918 4.547936 6.598037 13.672243 18 C 5.873601 4.690947 5.037855 6.839329 13.648746 19 C 5.858927 4.227249 4.605256 6.134831 12.891716 20 C 5.190525 3.493546 3.581131 5.038051 12.109464 21 C 5.766097 4.599346 3.767254 2.378315 9.927066 22 C 6.737417 5.836664 4.847453 1.341004 8.896820 23 C 8.453117 7.963558 6.806275 2.304418 7.768096 24 C 8.864040 8.015331 6.996928 1.337670 6.854946 25 C 10.286574 9.324208 8.360853 2.436064 5.384511 26 C 11.275086 10.483438 9.439273 3.714046 4.829036 27 C 12.595104 11.706857 10.707907 4.855560 3.506373 28 C 13.008616 11.896433 11.014200 5.057087 2.591700 29 C 12.169101 10.894474 10.111735 4.214512 3.508717 30 C 10.800231 9.573001 8.761274 2.830259 4.829761 31 C 14.412939 13.248413 12.396720 6.455166 1.161963 32 H 2.151190 2.099022 3.122209 8.956930 16.434937 33 H 2.150496 3.232406 2.133204 6.581645 14.002810 34 H 4.278937 4.211146 3.686439 5.772054 13.122049 35 H 6.708925 5.592629 6.049651 7.759448 14.309993 36 H 6.272188 4.752578 4.177015 2.555066 9.725372 37 H 9.170222 8.861113 7.651870 3.341099 7.704981 38 H 11.115688 10.537509 9.407630 4.072562 5.628167 39 H 13.388844 12.608495 11.561430 5.818776 3.487937 40 H 12.672262 11.245069 10.568250 4.853691 3.491376 41 H 10.211901 8.832597 8.126877 2.468573 5.649013 42 H 4.204256 2.495283 2.051071 4.776131 11.981940 43 H 3.977561 3.228944 2.076840 4.566379 11.828060 11 12 13 14 15 11 C 0.000000 12 C 2.087506 0.000000 13 C 3.464553 2.516705 0.000000 14 C 4.318407 3.259218 1.547793 0.000000 15 C 4.176518 3.769035 2.560245 1.563619 0.000000 16 C 4.338417 3.966318 3.593014 2.564896 1.398187 17 C 4.836563 4.968255 4.734529 3.834749 2.397482 18 C 5.232802 5.724685 5.115147 4.363389 2.799792 19 C 5.067328 5.566241 4.442803 3.861389 2.425731 20 C 4.528156 4.649825 3.163579 2.587516 1.395363 21 C 5.669453 4.640508 2.494903 1.476923 2.423672 22 C 6.829039 5.516803 3.569638 2.566865 3.609514 23 C 8.814040 7.168987 5.625565 4.725455 5.833572 24 C 9.017869 7.600113 5.676760 4.787896 5.751733 25 C 10.381744 9.025324 6.996689 6.157659 7.027250 26 C 11.483720 9.986251 8.108492 7.288809 8.236250 27 C 12.750808 11.310113 9.345557 8.549190 9.432345 28 C 13.020978 11.755662 9.610824 8.834947 9.584467 29 C 12.066695 10.958459 8.699374 7.934229 8.574045 30 C 10.723541 9.588886 7.358910 6.561030 7.243108 31 C 14.395012 13.163870 10.983670 10.229795 10.938612 32 H 1.081734 3.131787 4.452095 5.276072 4.929507 33 H 3.147988 1.080350 2.846813 3.368088 4.163728 34 H 4.484834 3.738154 3.830714 2.794547 2.180918 35 H 6.025609 6.685267 6.191066 5.447986 3.884715 36 H 5.948103 5.248867 2.898030 2.194436 2.666258 37 H 9.639500 7.886065 6.537161 5.671314 6.795844 38 H 11.451145 9.815310 8.145723 7.332874 8.374944 39 H 13.615085 12.091076 10.222533 9.435558 10.364608 40 H 12.461976 11.503774 9.157077 8.430560 8.946399 41 H 10.024163 9.052338 6.730828 5.952232 6.506770 42 H 3.742904 3.332259 1.087931 2.176362 2.830656 43 H 4.103906 2.766633 1.092843 2.152700 3.492769 16 17 18 19 20 16 C 0.000000 17 C 1.386617 0.000000 18 C 2.432696 1.396296 0.000000 19 C 2.797932 2.392475 1.382709 0.000000 20 C 2.396677 2.725932 2.373730 1.368236 0.000000 21 C 3.541626 4.672463 4.972144 4.263307 2.990306 22 C 4.482484 5.649542 6.069096 5.473484 4.282414 23 C 6.419250 7.606806 8.204964 7.772933 6.648497 24 C 6.529312 7.608487 7.974760 7.375027 6.292180 25 C 7.834162 8.823252 9.069601 8.409923 7.406439 26 C 8.955655 9.982262 10.322518 9.731270 8.717537 27 C 10.180724 11.143733 11.393171 10.758637 9.802509 28 C 10.417320 11.277496 11.356328 10.629763 9.757567 29 C 9.477479 10.272187 10.235987 9.439377 8.611114 30 C 8.151928 9.004320 9.036123 8.257376 7.359950 31 C 11.776983 12.588821 12.606492 11.860779 11.041634 32 H 4.994197 5.232148 5.480635 5.386416 5.085327 33 H 4.293741 5.439753 6.343818 6.236578 5.235586 34 H 1.083633 2.129526 3.398718 3.880032 3.398967 35 H 3.396760 2.139421 1.089935 2.175974 3.379910 36 H 3.942296 4.852650 4.840771 3.893942 2.683198 37 H 7.276057 8.469098 9.146331 8.785827 7.676964 38 H 9.000744 10.097239 10.575561 10.071394 9.012849 39 H 11.062839 12.050790 12.360850 11.768163 10.799793 40 H 9.893688 10.589440 10.412712 9.553052 8.817996 41 H 7.485797 8.268537 8.186060 7.334677 6.478379 42 H 4.063748 5.017801 5.100650 4.180189 2.925752 43 H 4.456374 5.691202 6.157152 5.493705 4.179386 21 22 23 24 25 21 C 0.000000 22 C 1.382176 0.000000 23 C 3.789757 2.423213 0.000000 24 C 3.526887 2.222604 1.403531 0.000000 25 C 4.805273 3.604165 2.553676 1.470687 0.000000 26 C 6.021245 4.727469 3.018877 2.506837 1.400879 27 C 7.219832 5.984857 4.403170 3.775509 2.420337 28 C 7.415024 6.329753 5.215647 4.263279 2.792813 29 C 6.472646 5.548140 4.969029 3.755603 2.420779 30 C 5.106813 4.164315 3.794205 2.477372 1.401584 31 C 8.795050 7.743841 6.619996 5.692992 4.222549 32 H 6.597301 7.808775 9.851854 10.010419 11.354730 33 H 4.651257 5.279727 6.618876 7.223578 8.668736 34 H 3.873168 4.589728 6.229011 6.569900 7.938579 35 H 6.005665 7.059640 9.141715 8.878533 9.910888 36 H 1.085268 2.090191 4.458429 3.868100 4.926232 37 H 4.836453 3.486379 1.081715 2.238329 2.941199 38 H 6.203208 4.841984 2.713494 2.745851 2.166919 39 H 8.154633 6.873657 5.057475 4.652116 3.404184 40 H 6.955117 6.190941 5.914766 4.624021 3.405171 41 H 4.477753 3.776113 4.068222 2.667251 2.148936 42 H 2.695152 3.892731 6.096772 5.906202 7.101141 43 H 2.774465 3.493973 5.218840 5.394295 6.709007 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409479 1.400812 0.000000 29 C 2.791485 2.428748 1.401467 0.000000 30 C 2.417451 2.790570 2.408834 1.384657 0.000000 31 C 3.715729 2.449799 1.429737 2.451579 3.715905 32 H 12.488764 13.739403 13.960681 12.962269 11.633305 33 H 9.515519 10.867537 11.429296 10.742471 9.373928 34 H 8.944609 10.224848 10.602033 9.776017 8.430999 35 H 11.160323 12.184302 12.092986 10.955335 9.811047 36 H 6.251581 7.323863 7.313679 6.223416 4.924453 37 H 2.885407 4.217943 5.265439 5.304571 4.316018 38 H 1.084658 2.129409 3.385039 3.876016 3.408276 39 H 2.147532 1.084399 2.157910 3.410658 3.874953 40 H 3.876037 3.410544 2.158372 1.084568 2.147582 41 H 3.396345 3.874683 3.395497 2.146036 1.084180 42 H 8.298264 9.449564 9.564707 8.551739 7.265390 43 H 7.709723 8.961449 9.326400 8.524052 7.199956 31 32 33 34 35 31 C 0.000000 32 H 15.320779 0.000000 33 H 12.848107 4.164035 0.000000 34 H 11.988375 5.213580 3.839216 0.000000 35 H 13.299119 6.125432 7.326771 4.262490 0.000000 36 H 8.631142 6.781267 5.429684 4.510500 5.821470 37 H 6.596973 10.692903 7.230126 6.976180 10.067045 38 H 4.577288 12.486443 9.240651 8.860170 11.443040 39 H 2.671852 14.623089 11.582446 11.038557 13.153644 40 H 2.674109 13.307089 11.374765 10.292759 11.072758 41 H 4.594668 10.887772 8.949235 7.879658 8.946971 42 H 10.888239 4.585091 3.830789 4.535351 6.139295 43 H 10.701173 5.131491 2.760985 4.512447 7.240413 36 37 38 39 40 36 H 0.000000 37 H 5.537098 0.000000 38 H 6.605614 2.214427 0.000000 39 H 8.324526 4.660473 2.451820 0.000000 40 H 6.548484 6.329812 4.960531 4.305139 0.000000 41 H 4.116789 4.799927 4.302064 4.959077 2.479257 42 H 2.671268 7.071950 8.465388 10.379487 8.894229 43 H 3.319103 6.048634 7.663842 9.779279 9.060967 41 42 43 41 H 0.000000 42 H 6.532165 0.000000 43 H 6.694576 1.783156 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3171240 0.0584864 0.0553548 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4547261383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.004842 -0.002296 0.001494 Rot= 1.000000 0.000036 0.000005 -0.000171 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3461 1162. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2483 1732. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987544 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048086 0.000028664 0.000017566 2 9 -0.000008330 -0.000042287 0.000004514 3 9 -0.000006266 -0.000062229 -0.000102728 4 8 -0.000160076 -0.000172942 0.000185597 5 1 0.000151556 0.000010714 -0.000017784 6 7 0.000161225 -0.000093341 -0.000036363 7 7 0.000197384 0.000054217 0.000042564 8 7 -0.000024224 -0.000024582 -0.000101961 9 7 -0.000001647 0.000017621 -0.000111627 10 7 -0.000036302 0.000028855 0.000049709 11 6 -0.000244660 0.000014334 0.000050063 12 6 -0.000052181 0.000020238 -0.000019668 13 6 -0.000086551 0.000023716 0.000021366 14 6 -0.000036603 0.000186482 -0.000017086 15 6 -0.000019107 -0.000061014 0.000037701 16 6 0.000045727 0.000086507 -0.000016933 17 6 -0.000011163 -0.000053975 -0.000077202 18 6 -0.000005007 0.000078507 0.000017670 19 6 0.000026540 -0.000018656 0.000064497 20 6 0.000022349 0.000110811 0.000017259 21 6 0.000046327 -0.000138480 -0.000027523 22 6 0.000025933 0.000000256 0.000003392 23 6 0.000040194 0.000036011 -0.000069816 24 6 -0.000022511 -0.000073320 0.000093462 25 6 -0.000007022 0.000032175 0.000014828 26 6 0.000010970 -0.000058343 -0.000031146 27 6 -0.000017443 -0.000014671 0.000084508 28 6 -0.000018930 -0.000006135 -0.000004986 29 6 -0.000011977 0.000071286 0.000006821 30 6 0.000023813 -0.000012077 -0.000006016 31 6 0.000074212 -0.000052613 -0.000075965 32 1 -0.000005759 -0.000010707 0.000015821 33 1 0.000009561 0.000036113 0.000009473 34 1 -0.000019441 0.000022185 0.000003483 35 1 -0.000009422 -0.000021331 0.000007180 36 1 -0.000007578 -0.000006540 -0.000002381 37 1 0.000013340 -0.000004330 -0.000016367 38 1 -0.000012617 0.000033038 0.000015975 39 1 0.000006092 0.000004934 -0.000022699 40 1 0.000008385 -0.000019139 -0.000013908 41 1 -0.000006073 0.000002167 0.000017061 42 1 0.000037837 0.000000164 -0.000003038 43 1 -0.000022467 0.000047719 -0.000005314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244660 RMS 0.000061782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150296 RMS 0.000040650 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -5.09D-06 DEPred=-6.21D-06 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 2.1213D-01 6.6275D-02 Trust test= 8.20D-01 RLast= 2.21D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00788 0.00999 0.01158 0.01197 Eigenvalues --- 0.01297 0.01451 0.01570 0.01672 0.01701 Eigenvalues --- 0.01728 0.01796 0.01833 0.01982 0.02043 Eigenvalues --- 0.02078 0.02078 0.02093 0.02139 0.02147 Eigenvalues --- 0.02162 0.02181 0.02181 0.02209 0.02212 Eigenvalues --- 0.02215 0.02244 0.02261 0.02293 0.02327 Eigenvalues --- 0.02359 0.02454 0.02511 0.02525 0.03030 Eigenvalues --- 0.03639 0.04500 0.05499 0.06813 0.07280 Eigenvalues --- 0.07853 0.08409 0.09403 0.11600 0.12880 Eigenvalues --- 0.15848 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16020 0.16062 Eigenvalues --- 0.16120 0.17457 0.20537 0.21994 0.22064 Eigenvalues --- 0.22842 0.22981 0.23445 0.23554 0.23679 Eigenvalues --- 0.23781 0.24026 0.24561 0.24844 0.24985 Eigenvalues --- 0.24999 0.25011 0.25174 0.25692 0.25854 Eigenvalues --- 0.26381 0.27944 0.28406 0.32097 0.33928 Eigenvalues --- 0.34352 0.34542 0.34952 0.35110 0.35308 Eigenvalues --- 0.35367 0.35381 0.35439 0.35521 0.35597 Eigenvalues --- 0.35779 0.35801 0.35882 0.36074 0.37259 Eigenvalues --- 0.39825 0.41009 0.41700 0.41796 0.42460 Eigenvalues --- 0.43487 0.43893 0.44394 0.45528 0.45596 Eigenvalues --- 0.46693 0.46734 0.46885 0.47095 0.48180 Eigenvalues --- 0.48878 0.49875 0.51635 0.52175 0.52541 Eigenvalues --- 0.53625 0.54016 0.54376 0.55858 0.57140 Eigenvalues --- 0.59761 0.63861 1.26763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.82006618D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98044 0.17627 -0.04807 -0.10092 -0.00772 Iteration 1 RMS(Cart)= 0.00182891 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00004 0.00021 -0.00011 0.00010 3.34475 R2 3.18271 -0.00006 0.00017 -0.00017 0.00000 3.18271 R3 2.54297 0.00002 -0.00015 0.00005 -0.00011 2.54287 R4 2.59069 -0.00009 0.00017 -0.00036 -0.00019 2.59050 R5 1.82667 -0.00015 0.00015 -0.00036 -0.00022 1.82645 R6 2.65799 0.00015 0.00019 0.00039 0.00057 2.65856 R7 2.56698 0.00005 -0.00004 0.00014 0.00010 2.56709 R8 2.49383 -0.00000 -0.00003 -0.00012 -0.00015 2.49368 R9 2.55194 -0.00003 0.00012 -0.00019 -0.00007 2.55187 R10 2.49420 -0.00002 -0.00001 -0.00004 -0.00005 2.49415 R11 2.54384 -0.00001 0.00006 0.00001 0.00007 2.54391 R12 2.72136 0.00004 -0.00013 0.00011 -0.00002 2.72135 R13 2.53413 -0.00002 -0.00001 -0.00009 -0.00010 2.53403 R14 2.52783 0.00010 -0.00015 0.00033 0.00018 2.52801 R15 2.19579 0.00006 -0.00003 0.00007 0.00004 2.19583 R16 2.04418 -0.00002 0.00005 -0.00012 -0.00007 2.04411 R17 2.04157 -0.00003 0.00005 -0.00012 -0.00007 2.04150 R18 2.92491 -0.00000 -0.00003 -0.00006 -0.00009 2.92482 R19 2.05589 0.00001 0.00004 -0.00006 -0.00002 2.05587 R20 2.06517 -0.00004 0.00005 -0.00016 -0.00011 2.06507 R21 2.95481 0.00003 -0.00052 0.00048 -0.00004 2.95477 R22 2.79098 -0.00013 0.00021 -0.00032 -0.00011 2.79087 R23 2.64219 -0.00002 0.00004 -0.00010 -0.00007 2.64212 R24 2.63685 0.00003 -0.00005 0.00021 0.00015 2.63701 R25 2.62033 -0.00000 0.00004 -0.00003 0.00001 2.62034 R26 2.04777 -0.00002 0.00005 -0.00008 -0.00003 2.04774 R27 2.63862 0.00006 -0.00002 0.00026 0.00024 2.63885 R28 2.61294 0.00003 -0.00009 -0.00001 -0.00010 2.61284 R29 2.05968 -0.00001 0.00001 -0.00004 -0.00004 2.05964 R30 2.58559 -0.00004 -0.00007 -0.00014 -0.00021 2.58538 R31 2.61193 -0.00005 -0.00015 0.00010 -0.00005 2.61188 R32 2.05086 -0.00001 0.00001 -0.00001 -0.00000 2.05086 R33 2.65229 -0.00001 0.00000 -0.00012 -0.00012 2.65217 R34 2.04415 -0.00001 0.00001 -0.00004 -0.00003 2.04412 R35 2.77919 0.00003 -0.00002 0.00014 0.00012 2.77932 R36 2.64728 0.00003 -0.00004 0.00011 0.00007 2.64734 R37 2.64861 0.00000 0.00003 0.00005 0.00008 2.64869 R38 2.61823 0.00003 -0.00005 0.00004 -0.00001 2.61823 R39 2.04971 -0.00004 0.00006 -0.00014 -0.00009 2.04962 R40 2.64715 0.00000 0.00001 0.00004 0.00005 2.64720 R41 2.04922 -0.00002 0.00004 -0.00008 -0.00004 2.04917 R42 2.64839 0.00002 -0.00001 0.00008 0.00006 2.64845 R43 2.70181 -0.00004 0.00002 -0.00015 -0.00013 2.70168 R44 2.61662 -0.00000 -0.00003 -0.00004 -0.00006 2.61656 R45 2.04954 -0.00002 0.00004 -0.00008 -0.00004 2.04950 R46 2.04880 -0.00001 0.00002 -0.00006 -0.00004 2.04876 A1 1.55449 0.00001 -0.00014 0.00009 -0.00005 1.55444 A2 1.90553 0.00004 -0.00032 0.00047 0.00015 1.90568 A3 1.78751 -0.00008 0.00033 -0.00068 -0.00035 1.78716 A4 1.78567 -0.00005 0.00036 -0.00072 -0.00036 1.78531 A5 1.91599 0.00003 -0.00022 0.00037 0.00015 1.91614 A6 2.11230 -0.00001 0.00003 -0.00021 -0.00018 2.11212 A7 2.25411 -0.00002 0.00019 -0.00015 0.00005 2.25415 A8 1.95728 -0.00001 -0.00007 0.00010 0.00003 1.95731 A9 2.01042 0.00007 -0.00041 0.00085 0.00044 2.01086 A10 2.15149 -0.00004 0.00019 -0.00042 -0.00022 2.15127 A11 2.12126 -0.00003 0.00021 -0.00044 -0.00023 2.12103 A12 1.92516 0.00003 -0.00007 0.00019 0.00012 1.92529 A13 2.21652 0.00001 0.00000 0.00004 0.00004 2.21656 A14 2.14150 -0.00004 0.00006 -0.00023 -0.00017 2.14133 A15 1.95507 0.00003 -0.00002 0.00008 0.00006 1.95513 A16 1.87865 -0.00002 0.00006 -0.00001 0.00004 1.87869 A17 1.90926 0.00000 0.00003 0.00002 0.00005 1.90931 A18 1.92158 0.00002 -0.00009 0.00030 0.00021 1.92179 A19 1.88457 -0.00002 -0.00012 -0.00003 -0.00015 1.88441 A20 1.91471 -0.00001 0.00016 -0.00036 -0.00021 1.91450 A21 1.83722 0.00005 0.00005 -0.00005 0.00000 1.83722 A22 1.95401 0.00009 0.00004 0.00062 0.00066 1.95467 A23 1.95818 -0.00015 -0.00037 -0.00043 -0.00080 1.95738 A24 1.93282 -0.00009 0.00018 -0.00007 0.00011 1.93293 A25 1.93946 0.00003 0.00021 -0.00021 0.00001 1.93946 A26 1.84440 0.00006 -0.00010 0.00013 0.00003 1.84443 A27 2.09245 0.00007 0.00037 0.00010 0.00048 2.09292 A28 2.12685 -0.00003 -0.00038 0.00001 -0.00036 2.12649 A29 2.06246 -0.00004 -0.00000 -0.00012 -0.00013 2.06233 A30 2.07412 0.00006 -0.00010 0.00033 0.00023 2.07436 A31 2.13766 -0.00002 0.00018 -0.00016 0.00001 2.13768 A32 2.06972 -0.00004 -0.00012 -0.00011 -0.00023 2.06949 A33 2.06474 -0.00002 0.00005 -0.00014 -0.00009 2.06466 A34 2.08979 0.00007 -0.00013 0.00036 0.00023 2.09002 A35 2.12738 -0.00004 0.00009 -0.00027 -0.00018 2.12720 A36 2.07410 -0.00001 -0.00004 -0.00014 -0.00018 2.07392 A37 2.06343 -0.00002 0.00005 -0.00005 0.00000 2.06343 A38 2.14415 0.00002 -0.00001 0.00019 0.00018 2.14433 A39 2.08186 0.00001 0.00001 0.00032 0.00033 2.08218 A40 2.04946 -0.00003 -0.00021 0.00017 -0.00004 2.04942 A41 2.09084 0.00001 0.00016 0.00000 0.00017 2.09101 A42 2.14221 0.00002 0.00007 -0.00022 -0.00015 2.14206 A43 2.22890 -0.00015 -0.00038 0.00020 -0.00018 2.22872 A44 2.04241 0.00007 0.00012 -0.00007 0.00005 2.04246 A45 2.01184 0.00007 0.00025 -0.00012 0.00013 2.01197 A46 1.96752 0.00002 0.00010 -0.00010 -0.00000 1.96752 A47 2.19034 -0.00010 -0.00020 0.00009 -0.00011 2.19023 A48 2.12399 0.00008 0.00011 0.00002 0.00013 2.12412 A49 1.94881 0.00003 0.00001 0.00010 0.00011 1.94892 A50 2.10003 -0.00004 0.00012 -0.00022 -0.00010 2.09993 A51 2.23431 0.00000 -0.00013 0.00012 -0.00001 2.23430 A52 1.99663 -0.00005 0.00011 -0.00020 -0.00009 1.99654 A53 2.09875 0.00003 -0.00008 0.00014 0.00006 2.09881 A54 2.18775 0.00002 -0.00003 0.00006 0.00003 2.18778 A55 2.12225 -0.00001 0.00008 -0.00010 -0.00002 2.12223 A56 2.08009 0.00000 -0.00003 0.00006 0.00003 2.08012 A57 2.08084 0.00000 -0.00005 0.00005 -0.00000 2.08084 A58 2.10484 -0.00000 0.00003 -0.00002 0.00001 2.10485 A59 2.10856 0.00001 -0.00005 0.00012 0.00007 2.10863 A60 2.06977 -0.00001 0.00002 -0.00010 -0.00008 2.06969 A61 2.08930 -0.00002 0.00006 -0.00013 -0.00006 2.08923 A62 2.09974 -0.00000 0.00003 -0.00006 -0.00003 2.09971 A63 2.09414 0.00002 -0.00010 0.00019 0.00009 2.09424 A64 2.09711 0.00003 -0.00012 0.00021 0.00009 2.09721 A65 2.09218 -0.00002 0.00003 -0.00010 -0.00007 2.09210 A66 2.09389 -0.00001 0.00009 -0.00011 -0.00002 2.09387 A67 2.08862 -0.00002 0.00008 -0.00015 -0.00007 2.08855 A68 2.09371 0.00002 -0.00011 0.00020 0.00009 2.09380 A69 2.10086 -0.00000 0.00002 -0.00005 -0.00003 2.10084 A70 2.10566 0.00001 -0.00001 0.00004 0.00003 2.10569 A71 2.07869 0.00001 -0.00010 0.00013 0.00003 2.07872 A72 2.09883 -0.00002 0.00011 -0.00017 -0.00006 2.09877 A73 3.14122 0.00002 0.00080 -0.00032 0.00049 3.14171 A74 3.14197 -0.00004 -0.00009 -0.00154 -0.00163 3.14034 D1 -0.00561 -0.00002 0.00026 -0.00122 -0.00096 -0.00657 D2 3.08089 0.00000 0.00044 -0.00095 -0.00051 3.08038 D3 0.00027 0.00001 -0.00021 0.00101 0.00080 0.00108 D4 3.13361 0.00001 -0.00016 0.00058 0.00042 3.13403 D5 -2.87269 0.00002 0.00083 0.00127 0.00210 -2.87058 D6 -0.77152 -0.00001 0.00110 0.00149 0.00260 -0.76892 D7 1.29894 0.00003 0.00074 0.00180 0.00254 1.30148 D8 0.00098 0.00010 0.00038 0.00206 0.00243 0.00341 D9 3.13654 -0.00000 -0.00015 0.00011 -0.00005 3.13649 D10 -0.00454 -0.00005 -0.00014 -0.00105 -0.00119 -0.00573 D11 3.13756 -0.00003 -0.00032 -0.00020 -0.00051 3.13705 D12 -0.00557 0.00007 0.00032 0.00135 0.00167 -0.00390 D13 -3.10836 0.00006 0.00031 0.00105 0.00137 -3.10700 D14 0.00285 -0.00011 -0.00044 -0.00214 -0.00258 0.00027 D15 -3.13283 -0.00000 0.00008 -0.00023 -0.00015 -3.13298 D16 0.00670 -0.00001 -0.00012 -0.00017 -0.00029 0.00641 D17 -3.13538 -0.00003 0.00005 -0.00098 -0.00093 -3.13631 D18 3.10541 0.00000 -0.00011 0.00015 0.00004 3.10545 D19 -0.03667 -0.00002 0.00006 -0.00066 -0.00060 -0.03727 D20 1.78174 0.00002 -0.00000 0.00045 0.00045 1.78219 D21 -0.33302 -0.00001 0.00008 0.00005 0.00013 -0.33289 D22 -2.41248 0.00002 -0.00015 0.00048 0.00033 -2.41215 D23 -1.31277 0.00001 -0.00001 0.00009 0.00008 -1.31269 D24 2.85566 -0.00003 0.00008 -0.00032 -0.00024 2.85542 D25 0.77620 0.00000 -0.00015 0.00011 -0.00004 0.77616 D26 0.00959 0.00002 -0.00024 0.00109 0.00084 0.01044 D27 -3.07929 0.00000 -0.00040 0.00082 0.00042 -3.07887 D28 -0.00955 -0.00001 0.00008 -0.00031 -0.00022 -0.00977 D29 -3.14049 -0.00001 0.00010 -0.00053 -0.00042 -3.14091 D30 1.14699 0.00006 -0.00069 0.00017 -0.00052 1.14646 D31 -0.96809 -0.00002 -0.00087 -0.00051 -0.00138 -0.96946 D32 -3.01243 -0.00006 -0.00098 -0.00050 -0.00148 -3.01391 D33 -3.04641 0.00007 -0.00069 0.00040 -0.00029 -3.04670 D34 1.12171 -0.00001 -0.00087 -0.00028 -0.00115 1.12056 D35 -0.92264 -0.00006 -0.00098 -0.00027 -0.00125 -0.92389 D36 -0.95639 0.00006 -0.00063 0.00011 -0.00052 -0.95691 D37 -3.07146 -0.00003 -0.00081 -0.00057 -0.00137 -3.07284 D38 1.16738 -0.00007 -0.00092 -0.00055 -0.00148 1.16590 D39 -0.04553 -0.00003 -0.00085 0.00032 -0.00054 -0.04607 D40 -3.12872 -0.00001 -0.00068 0.00047 -0.00021 -3.12892 D41 1.99901 0.00003 -0.00064 0.00060 -0.00004 1.99897 D42 -1.08417 0.00004 -0.00047 0.00076 0.00028 -1.08389 D43 -2.18224 0.00006 -0.00035 0.00039 0.00004 -2.18220 D44 1.01776 0.00007 -0.00018 0.00055 0.00037 1.01813 D45 0.10212 -0.00004 -0.00059 -0.00048 -0.00107 0.10105 D46 -3.03111 -0.00004 -0.00030 -0.00060 -0.00090 -3.03201 D47 -1.94944 -0.00003 -0.00056 -0.00000 -0.00056 -1.95000 D48 1.20052 -0.00002 -0.00027 -0.00012 -0.00039 1.20013 D49 2.23616 0.00002 -0.00083 0.00012 -0.00071 2.23545 D50 -0.89707 0.00003 -0.00054 0.00000 -0.00054 -0.89761 D51 -3.10727 -0.00001 0.00021 -0.00048 -0.00027 -3.10754 D52 -0.02883 0.00001 -0.00060 0.00060 -0.00000 -0.02883 D53 -0.02195 -0.00002 0.00003 -0.00062 -0.00060 -0.02255 D54 3.05650 -0.00000 -0.00078 0.00045 -0.00033 3.05617 D55 0.05445 0.00006 -0.00083 0.00209 0.00125 0.05570 D56 -3.12667 0.00002 -0.00033 0.00086 0.00053 -3.12614 D57 -3.02970 0.00007 -0.00068 0.00223 0.00156 -3.02814 D58 0.07236 0.00003 -0.00018 0.00101 0.00084 0.07320 D59 3.13882 0.00001 -0.00015 0.00072 0.00057 3.13938 D60 -0.05726 -0.00000 0.00024 -0.00041 -0.00017 -0.05742 D61 0.05789 -0.00000 0.00061 -0.00031 0.00030 0.05818 D62 -3.13818 -0.00002 0.00100 -0.00144 -0.00044 -3.13862 D63 -3.10845 0.00000 0.00004 -0.00007 -0.00003 -3.10848 D64 0.09049 -0.00001 0.00004 -0.00013 -0.00009 0.09041 D65 0.08838 0.00002 -0.00036 0.00109 0.00073 0.08911 D66 -2.99586 0.00001 -0.00036 0.00103 0.00067 -2.99519 D67 -0.03822 -0.00002 0.00021 -0.00072 -0.00051 -0.03872 D68 3.04322 -0.00001 0.00021 -0.00066 -0.00045 3.04277 D69 3.05937 -0.00005 0.00056 -0.00158 -0.00102 3.05835 D70 -0.04179 -0.00001 0.00006 -0.00033 -0.00028 -0.04207 D71 0.08268 -0.00003 -0.00037 -0.00024 -0.00061 0.08207 D72 -3.11863 -0.00001 -0.00017 0.00005 -0.00012 -3.11876 D73 -3.06715 -0.00003 -0.00065 -0.00013 -0.00078 -3.06793 D74 0.01472 -0.00001 -0.00046 0.00017 -0.00029 0.01443 D75 0.00519 -0.00001 0.00012 -0.00064 -0.00052 0.00467 D76 3.13550 -0.00000 0.00010 -0.00041 -0.00031 3.13519 D77 -3.12735 -0.00000 0.00006 -0.00017 -0.00010 -3.12745 D78 0.00296 -0.00000 0.00004 0.00006 0.00011 0.00307 D79 -3.06364 -0.00002 -0.00045 -0.00106 -0.00151 -3.06515 D80 0.07785 -0.00002 -0.00040 -0.00111 -0.00152 0.07633 D81 0.08985 -0.00002 -0.00043 -0.00130 -0.00173 0.08811 D82 -3.05185 -0.00002 -0.00038 -0.00136 -0.00174 -3.05359 D83 -3.13863 -0.00000 0.00005 -0.00007 -0.00002 -3.13865 D84 0.00955 -0.00000 0.00005 -0.00020 -0.00015 0.00940 D85 0.00307 -0.00000 -0.00000 -0.00001 -0.00001 0.00306 D86 -3.13194 -0.00000 0.00000 -0.00014 -0.00014 -3.13208 D87 3.13895 0.00000 -0.00005 0.00008 0.00003 3.13898 D88 -0.00139 0.00000 -0.00008 0.00012 0.00004 -0.00134 D89 -0.00274 0.00000 -0.00000 0.00002 0.00002 -0.00272 D90 3.14010 0.00000 -0.00003 0.00007 0.00004 3.14014 D91 -0.00113 -0.00000 0.00001 -0.00002 -0.00002 -0.00115 D92 -3.14059 -0.00000 0.00001 -0.00004 -0.00003 -3.14062 D93 3.13402 0.00000 0.00000 0.00011 0.00011 3.13413 D94 -0.00544 0.00000 0.00000 0.00009 0.00009 -0.00534 D95 -0.00116 0.00000 -0.00001 0.00004 0.00004 -0.00113 D96 3.14121 0.00000 -0.00002 0.00008 0.00006 3.14127 D97 3.13830 0.00000 -0.00001 0.00006 0.00005 3.13835 D98 -0.00251 0.00000 -0.00002 0.00010 0.00008 -0.00244 D99 0.00149 -0.00000 0.00000 -0.00003 -0.00003 0.00146 D100 -3.14103 0.00000 0.00001 0.00001 0.00002 -3.14101 D101 -3.14089 -0.00000 0.00001 -0.00007 -0.00005 -3.14094 D102 -0.00022 -0.00000 0.00002 -0.00003 -0.00001 -0.00022 D103 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D104 3.14081 0.00000 0.00003 -0.00005 -0.00002 3.14079 D105 -3.14018 -0.00000 -0.00000 -0.00004 -0.00004 -3.14023 D106 0.00014 -0.00000 0.00002 -0.00009 -0.00006 0.00008 Item Value Threshold Converged? Maximum Force 0.000150 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.007851 0.000006 NO RMS Displacement 0.001829 0.000004 NO Predicted change in Energy=-1.406768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189621 5.354302 7.721461 2 9 0 -0.342421 7.427281 1.467373 3 9 0 2.963313 10.152399 4.816192 4 8 0 2.727575 5.925297 5.045878 5 1 0 1.781244 5.737931 4.986645 6 7 0 5.150942 6.085408 1.625238 7 7 0 4.908125 8.146406 2.524270 8 7 0 4.746107 7.193817 3.467605 9 7 0 1.882998 7.724839 8.746955 10 7 0 -0.104710 9.151357 15.942573 11 6 0 5.148208 7.431326 1.441209 12 6 0 4.889297 5.975153 2.913932 13 6 0 4.417865 7.542634 4.825692 14 6 0 2.918740 7.316126 5.136883 15 6 0 2.018705 8.098348 4.125495 16 6 0 1.198904 7.398023 3.235383 17 6 0 0.440644 8.112659 2.320473 18 6 0 0.422033 9.508907 2.308766 19 6 0 1.263312 10.194056 3.165832 20 6 0 2.055167 9.490140 4.031415 21 6 0 2.567224 7.840308 6.472098 22 6 0 2.204748 7.119638 7.594409 23 6 0 1.756431 5.502289 9.342276 24 6 0 1.638446 6.847013 9.726359 25 6 0 1.267562 7.319101 11.069001 26 6 0 1.093666 6.430004 12.137564 27 6 0 0.740708 6.897032 13.393323 28 6 0 0.557391 8.270848 13.596730 29 6 0 0.731496 9.169255 12.535244 30 6 0 1.083886 8.691873 11.284200 31 6 0 0.192774 8.756568 14.890978 32 1 0 5.335554 7.899608 0.484297 33 1 0 4.795929 5.061340 3.482532 34 1 0 1.175774 6.315427 3.194417 35 1 0 -0.296891 10.009424 1.660270 36 1 0 2.584532 8.917992 6.599001 37 1 0 1.597254 4.620110 9.947668 38 1 0 1.237811 5.363578 12.002138 39 1 0 0.608222 6.204654 14.217295 40 1 0 0.589285 10.232293 12.696403 41 1 0 1.220298 9.378305 10.456190 42 1 0 4.675477 8.589915 4.968565 43 1 0 5.001755 6.923017 5.510768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058477 0.000000 3 F 5.662237 5.437714 0.000000 4 O 2.788220 4.948387 4.239897 0.000000 5 H 2.791623 4.444000 4.573169 0.966518 0.000000 6 N 6.816735 5.657082 5.613228 4.195131 4.772280 7 N 6.495914 5.403925 3.613753 4.005825 4.652035 8 N 5.292894 5.472527 3.708133 2.859119 3.635588 9 N 2.600981 7.617962 4.744578 4.201146 4.254185 10 N 9.341749 14.579451 11.584956 11.711843 11.629302 11 C 7.246297 5.490693 4.854742 4.595784 5.174374 12 C 5.548517 5.618904 4.977689 3.036564 3.743315 13 C 4.259031 5.826829 2.987756 2.349753 3.199161 14 C 3.325719 4.910482 2.854694 1.406852 1.951197 15 C 4.526584 3.618130 2.363995 2.464093 2.523794 16 C 5.028241 2.345719 3.632999 2.789919 2.482326 17 C 6.311745 1.345628 4.093044 4.176415 3.813793 18 C 7.048573 2.371813 3.627585 5.064541 4.820659 19 C 6.710813 3.621903 2.369689 4.888859 4.841556 20 C 5.544336 4.071625 1.370835 3.766878 3.881568 21 C 2.807796 5.803783 2.871355 2.393133 2.691529 22 C 1.769966 6.642536 4.182291 2.862658 2.981427 23 C 1.684220 8.374060 6.600419 4.425053 4.362072 24 C 2.559609 8.513014 6.065525 4.893124 4.869841 25 C 3.989568 9.736273 7.071123 6.352349 6.305476 26 C 4.675491 10.812488 8.423437 7.294957 7.217158 27 C 6.053873 11.986768 9.439521 8.635493 8.549764 28 C 6.759379 12.191906 9.296588 9.128438 9.057983 29 C 6.312884 11.255467 8.095143 8.402273 8.358068 30 C 5.005511 10.000183 6.892062 7.019425 6.990800 31 C 8.183201 13.499874 10.541610 10.553071 10.475267 32 H 8.291683 5.781775 5.428435 5.613152 6.130016 33 H 4.984695 6.005097 5.572793 2.732867 3.436343 34 H 4.737697 2.554177 4.532969 2.447079 1.977922 35 H 8.036849 2.589738 4.539737 6.106540 5.799058 36 H 3.757094 6.092855 2.201283 3.374740 3.654826 37 H 2.417837 9.141004 7.668402 5.196988 5.088726 38 H 4.385228 10.850682 8.806134 7.136139 7.046461 39 H 6.739420 12.843639 10.464793 9.417249 9.316582 40 H 7.148840 11.611515 8.230439 9.036207 9.003357 41 H 4.960940 9.329920 5.953730 6.592922 6.594157 42 H 4.922103 6.228111 2.322947 3.301589 4.063339 43 H 3.905909 6.720383 3.881571 2.526551 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261621 0.000000 8 N 2.187870 1.350392 0.000000 9 N 8.005375 6.931877 6.029171 0.000000 10 N 15.556606 14.359293 13.527277 7.600189 0.000000 11 C 1.358443 1.319849 2.079514 8.007600 15.519060 12 C 1.319601 2.206021 1.346179 6.791420 14.309922 13 C 3.592188 2.429288 1.440076 4.672798 12.108952 14 C 4.339245 3.387147 2.478048 3.777886 11.369796 15 C 4.484877 3.303782 2.947833 4.638514 12.052429 16 C 4.464766 3.850206 3.560658 5.563471 12.893652 17 C 5.174940 4.472254 4.549418 6.597761 13.672524 18 C 5.877936 4.693386 5.039859 6.838684 13.648663 19 C 5.862429 4.229554 4.606774 6.134328 12.892007 20 C 5.192852 3.495207 3.582198 5.038079 12.110142 21 C 5.766050 4.599876 3.767289 2.378333 9.927133 22 C 6.736520 5.836850 4.847115 1.340952 8.896815 23 C 8.450764 7.963023 6.805233 2.304378 7.768105 24 C 8.862609 8.015567 6.996416 1.337766 6.854919 25 C 10.285295 9.324728 8.360454 2.436244 5.384422 26 C 11.273386 10.483871 9.438852 3.714280 4.829074 27 C 12.593519 11.707459 10.707529 4.855804 3.506478 28 C 13.007439 11.897216 11.013833 5.057240 2.591651 29 C 12.168395 10.895414 10.111455 4.214668 3.508483 30 C 10.799544 9.573856 8.761005 2.830433 4.829526 31 C 14.411744 13.249237 12.396309 6.455257 1.161985 32 H 2.151081 2.098832 3.121813 8.956684 16.435378 33 H 2.150416 3.232412 2.133111 6.579783 13.999898 34 H 4.279859 4.210941 3.686934 5.772113 13.122409 35 H 6.714016 5.595491 6.051937 7.758373 14.309347 36 H 6.272822 4.753720 4.177418 2.555282 9.725679 37 H 9.167259 8.860218 7.650520 3.341064 7.705048 38 H 11.113671 10.537804 9.407240 4.072842 5.628202 39 H 13.386949 12.608981 11.560984 5.818989 3.488254 40 H 12.671861 11.246137 10.567981 4.853778 3.491085 41 H 10.211701 8.833628 8.126723 2.468725 5.648678 42 H 4.204338 2.495076 2.051087 4.777292 11.983082 43 H 3.977586 3.228718 2.076825 4.565355 11.826413 11 12 13 14 15 11 C 0.000000 12 C 2.087196 0.000000 13 C 3.464176 2.516758 0.000000 14 C 4.317616 3.259266 1.547748 0.000000 15 C 4.176613 3.770429 2.560286 1.563598 0.000000 16 C 4.337877 3.968235 3.593287 2.565199 1.398152 17 C 4.837198 4.971080 4.734907 3.835048 2.397621 18 C 5.235048 5.728009 5.115450 4.363495 2.799919 19 C 5.069459 5.568694 4.442564 3.861083 2.425606 20 C 4.529325 4.651472 3.163225 2.587306 1.395445 21 C 5.669091 4.640191 2.494822 1.476865 2.423634 22 C 6.828102 5.515751 3.569679 2.566676 3.609134 23 C 8.812049 7.166733 5.625457 4.725071 5.832934 24 C 9.016849 7.598508 5.676759 4.787745 5.751531 25 C 10.381059 9.023763 6.996662 6.157631 7.027355 26 C 11.482768 9.984442 8.108743 7.288733 8.236037 27 C 12.750080 11.308328 9.345725 8.549167 9.432341 28 C 13.020641 11.754054 9.610653 8.834957 9.584857 29 C 12.066704 10.957154 8.698988 7.934347 8.574825 30 C 10.723440 9.587654 7.358566 6.561164 7.243840 31 C 14.394751 13.162189 10.983396 10.229766 10.939053 32 H 1.081696 3.131421 4.451662 5.275225 4.929433 33 H 3.147687 1.080314 2.846723 3.368201 4.165308 34 H 4.483213 3.739614 3.831221 2.795086 2.180882 35 H 6.028572 6.689062 6.191436 5.448025 3.884782 36 H 5.948565 5.248997 2.897816 2.194415 2.666497 37 H 9.637015 7.883345 6.536943 5.670844 6.795105 38 H 11.449891 9.813402 8.146312 7.332782 8.374382 39 H 13.614131 12.089097 10.222806 9.435451 10.364360 40 H 12.462286 11.502611 9.156439 8.430701 8.947481 41 H 10.024424 9.051444 6.730276 5.952504 6.507952 42 H 3.742732 3.332298 1.087921 2.176464 2.830343 43 H 4.103795 2.766703 1.092786 2.152504 3.492702 16 17 18 19 20 16 C 0.000000 17 C 1.386623 0.000000 18 C 2.432690 1.396421 0.000000 19 C 2.797639 2.392410 1.382658 0.000000 20 C 2.396624 2.726071 2.373816 1.368125 0.000000 21 C 3.541785 4.672527 4.971861 4.262829 2.990164 22 C 4.482223 5.649120 6.068337 5.472718 4.282124 23 C 6.418628 7.605988 8.203894 7.772021 6.648116 24 C 6.529133 7.608136 7.974085 7.374547 6.292230 25 C 7.834316 8.823280 9.069283 8.409844 7.406845 26 C 8.955275 9.981635 10.321628 9.730819 8.717715 27 C 10.180602 11.143419 11.392579 10.758487 9.802924 28 C 10.417815 11.277971 11.356463 10.630178 9.758343 29 C 9.478562 10.273390 10.236796 9.440282 8.612211 30 C 8.152958 9.005424 9.036815 8.258127 7.360945 31 C 11.777556 12.589426 12.606769 11.861344 11.042497 32 H 4.993189 5.232311 5.482811 5.388717 5.086528 33 H 4.296483 5.443293 6.347405 6.238946 5.237110 34 H 1.083618 2.129375 3.398650 3.879722 3.398927 35 H 3.396734 2.139519 1.089915 2.176015 3.379965 36 H 3.942612 4.852898 4.840630 3.893663 2.683296 37 H 7.275318 8.468161 9.145180 8.784856 7.676518 38 H 8.999804 10.095918 10.574059 10.070476 9.012714 39 H 11.062342 12.050018 12.359847 11.767723 10.800010 40 H 9.895232 10.591264 10.414138 9.554453 8.819389 41 H 7.487457 8.270405 8.187478 7.335981 6.479756 42 H 4.063384 5.017368 5.100086 4.179233 2.924838 43 H 4.456981 5.691833 6.157394 5.493120 4.178634 21 22 23 24 25 21 C 0.000000 22 C 1.382150 0.000000 23 C 3.789676 2.423189 0.000000 24 C 3.526964 2.222663 1.403468 0.000000 25 C 4.805444 3.604288 2.553699 1.470751 0.000000 26 C 6.021448 4.727616 3.018865 2.506909 1.400914 27 C 7.220061 5.985011 4.403178 3.775587 2.420369 28 C 7.415198 6.329844 5.215648 4.263303 2.792772 29 C 6.472846 5.548265 4.969122 3.755689 2.420806 30 C 5.107032 4.164470 3.794315 2.477481 1.401624 31 C 8.795173 7.743868 6.619928 5.692948 4.222438 32 H 6.597039 7.807944 9.849927 10.009609 11.354360 33 H 4.650516 5.278101 6.615859 7.221060 8.666105 34 H 3.873576 4.589714 6.228526 6.569849 7.938820 35 H 6.005157 7.058546 9.140220 8.877397 9.910075 36 H 1.085267 2.090252 4.458513 3.868385 4.926638 37 H 4.836332 3.486332 1.081701 2.238252 2.941197 38 H 6.203457 4.842188 2.713498 2.745953 2.166957 39 H 8.154822 6.873769 5.057421 4.652149 3.404185 40 H 6.955271 6.191016 5.914840 4.624069 3.405170 41 H 4.478016 3.776308 4.068383 2.667384 2.148975 42 H 2.695785 3.893748 6.097836 5.907441 7.102406 43 H 2.773539 3.493346 5.218338 5.393406 6.707834 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.409452 1.400839 0.000000 29 C 2.791560 2.428864 1.401499 0.000000 30 C 2.417514 2.790631 2.408786 1.384623 0.000000 31 C 3.715615 2.449709 1.429667 2.451533 3.715792 32 H 12.488073 13.739021 13.960822 12.962819 11.633670 33 H 9.512601 10.864546 11.426423 10.739934 9.371556 34 H 8.944258 10.224736 10.602555 9.777155 8.432113 35 H 11.158835 12.183108 12.092623 10.955753 9.811347 36 H 6.252075 7.324396 7.314117 6.223814 4.924852 37 H 2.885301 4.217888 5.265440 5.304696 4.316146 38 H 1.084612 2.129316 3.384954 3.876046 3.408324 39 H 2.147491 1.084375 2.157972 3.410770 3.874991 40 H 3.876093 3.410658 2.158442 1.084548 2.147519 41 H 3.396400 3.874722 3.395423 2.145949 1.084158 42 H 8.299947 9.451180 9.565859 8.552499 7.266166 43 H 7.709127 8.960573 9.324795 8.521969 7.197990 31 32 33 34 35 31 C 0.000000 32 H 15.321064 0.000000 33 H 12.845092 4.163697 0.000000 34 H 11.988953 5.211348 3.842039 0.000000 35 H 13.298912 6.128512 7.330825 4.262390 0.000000 36 H 8.631538 6.781948 5.429219 4.511002 5.821073 37 H 6.596905 10.690434 7.226631 6.975539 10.065459 38 H 4.577104 12.485336 9.237708 8.859222 11.440867 39 H 2.671837 14.622440 11.579257 11.038035 13.151973 40 H 2.674162 13.308043 11.372336 10.294346 11.073898 41 H 4.594530 10.888549 8.947247 7.881405 8.948094 42 H 10.889291 4.584854 3.830619 4.535286 6.138752 43 H 10.699371 5.131331 2.760788 4.513621 7.240711 36 37 38 39 40 36 H 0.000000 37 H 5.537154 0.000000 38 H 6.606165 2.214225 0.000000 39 H 8.325047 4.660330 2.451675 0.000000 40 H 6.548795 6.329940 4.960542 4.305269 0.000000 41 H 4.117151 4.800115 4.302127 4.959094 2.479119 42 H 2.671705 7.072925 8.467464 10.381282 8.894596 43 H 3.317701 6.048147 7.664007 9.778690 9.058396 41 42 43 41 H 0.000000 42 H 6.532522 0.000000 43 H 6.692163 1.782972 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170271 0.0584893 0.0553570 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4443942531 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000504 0.000100 -0.000184 Rot= 1.000000 -0.000000 0.000001 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2361 1503. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1707 222. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987643 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000034567 0.000043387 0.000065840 2 9 -0.000006123 -0.000030987 -0.000035700 3 9 -0.000017950 -0.000010302 -0.000033810 4 8 -0.000046893 0.000022991 0.000040328 5 1 0.000035363 0.000011873 -0.000034535 6 7 -0.000114314 0.000051504 -0.000078474 7 7 -0.000126478 -0.000097603 -0.000071043 8 7 0.000053581 -0.000039351 0.000037734 9 7 0.000022895 0.000014412 -0.000012821 10 7 0.000033904 0.000000411 0.000029243 11 6 0.000191355 0.000083787 -0.000088999 12 6 -0.000001182 0.000022126 0.000132931 13 6 -0.000043243 -0.000030415 0.000043565 14 6 -0.000041790 0.000018651 0.000026221 15 6 0.000035837 -0.000040237 0.000027451 16 6 0.000026668 0.000031976 0.000009617 17 6 -0.000017914 0.000038325 0.000008094 18 6 0.000003828 -0.000043834 0.000000843 19 6 -0.000009498 0.000060189 0.000031667 20 6 0.000048255 -0.000005536 -0.000021393 21 6 0.000007082 -0.000053641 -0.000044246 22 6 -0.000041038 -0.000046194 -0.000009754 23 6 -0.000019578 -0.000001337 -0.000085626 24 6 0.000000358 0.000005711 0.000075054 25 6 0.000002161 0.000031158 -0.000004663 26 6 0.000004331 -0.000017343 -0.000049402 27 6 -0.000005992 0.000031782 0.000046819 28 6 0.000039994 -0.000034759 -0.000009100 29 6 -0.000009365 0.000028414 0.000036794 30 6 0.000024427 -0.000056326 -0.000031042 31 6 -0.000065096 0.000011282 -0.000031159 32 1 -0.000000424 0.000000282 -0.000019473 33 1 0.000000811 0.000009898 0.000019639 34 1 -0.000016991 -0.000007096 0.000021610 35 1 -0.000012611 -0.000008096 0.000001287 36 1 0.000000996 -0.000001396 0.000013024 37 1 0.000005692 -0.000012815 -0.000008186 38 1 -0.000006916 0.000005654 0.000002648 39 1 0.000004256 0.000003155 -0.000005326 40 1 0.000005491 -0.000008961 -0.000001761 41 1 -0.000001155 0.000005959 0.000000087 42 1 0.000015367 0.000001278 -0.000007292 43 1 0.000007335 0.000012026 0.000013309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191355 RMS 0.000041397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136174 RMS 0.000025950 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -9.89D-07 DEPred=-1.41D-06 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-03 DXNew= 2.1213D-01 2.7522D-02 Trust test= 7.03D-01 RLast= 9.17D-03 DXMaxT set to 1.26D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00639 0.00939 0.01158 0.01198 Eigenvalues --- 0.01294 0.01458 0.01570 0.01683 0.01724 Eigenvalues --- 0.01788 0.01796 0.01853 0.01982 0.02046 Eigenvalues --- 0.02068 0.02078 0.02080 0.02139 0.02146 Eigenvalues --- 0.02159 0.02180 0.02181 0.02209 0.02212 Eigenvalues --- 0.02215 0.02225 0.02279 0.02301 0.02332 Eigenvalues --- 0.02361 0.02469 0.02512 0.02527 0.03275 Eigenvalues --- 0.04377 0.04535 0.05480 0.06888 0.07510 Eigenvalues --- 0.07838 0.08447 0.09387 0.11646 0.12908 Eigenvalues --- 0.15881 0.15937 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16016 0.16055 Eigenvalues --- 0.16238 0.17503 0.20318 0.22038 0.22139 Eigenvalues --- 0.22956 0.23156 0.23493 0.23559 0.23661 Eigenvalues --- 0.23789 0.24000 0.24661 0.24904 0.24952 Eigenvalues --- 0.24998 0.25052 0.25297 0.25671 0.25869 Eigenvalues --- 0.27629 0.27952 0.29565 0.32473 0.34291 Eigenvalues --- 0.34346 0.34703 0.34947 0.35100 0.35286 Eigenvalues --- 0.35360 0.35376 0.35440 0.35522 0.35643 Eigenvalues --- 0.35797 0.35803 0.35861 0.36202 0.37394 Eigenvalues --- 0.40075 0.41043 0.41683 0.41986 0.42461 Eigenvalues --- 0.43624 0.43763 0.44418 0.45511 0.45763 Eigenvalues --- 0.46686 0.46746 0.46849 0.46937 0.48364 Eigenvalues --- 0.48879 0.49559 0.51478 0.52239 0.52938 Eigenvalues --- 0.53298 0.54020 0.54387 0.55891 0.57235 Eigenvalues --- 0.60097 0.66670 1.26697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.16529069D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14311 -0.03061 -0.03849 -0.01995 -0.04719 RFO-DIIS coefs: -0.00687 Iteration 1 RMS(Cart)= 0.00192713 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34475 -0.00004 0.00021 -0.00026 -0.00004 3.34471 R2 3.18271 -0.00006 0.00015 -0.00028 -0.00013 3.18258 R3 2.54287 0.00004 -0.00015 0.00015 0.00000 2.54287 R4 2.59050 -0.00004 0.00001 -0.00005 -0.00004 2.59047 R5 1.82645 -0.00004 0.00004 -0.00015 -0.00012 1.82634 R6 2.65856 -0.00003 0.00030 -0.00010 0.00020 2.65876 R7 2.56709 0.00000 0.00001 0.00003 0.00005 2.56713 R8 2.49368 0.00014 -0.00010 0.00016 0.00006 2.49375 R9 2.55187 0.00007 0.00003 0.00002 0.00005 2.55192 R10 2.49415 0.00001 -0.00003 0.00001 -0.00001 2.49414 R11 2.54391 -0.00008 0.00008 -0.00013 -0.00005 2.54386 R12 2.72135 0.00005 -0.00011 0.00017 0.00006 2.72141 R13 2.53403 0.00001 -0.00006 0.00004 -0.00001 2.53402 R14 2.52801 0.00002 -0.00002 0.00007 0.00006 2.52807 R15 2.19583 0.00002 -0.00001 0.00003 0.00002 2.19585 R16 2.04411 0.00002 -0.00000 0.00000 0.00000 2.04411 R17 2.04150 0.00000 0.00001 -0.00003 -0.00002 2.04148 R18 2.92482 -0.00000 -0.00006 0.00003 -0.00003 2.92479 R19 2.05587 0.00000 0.00000 -0.00001 -0.00001 2.05586 R20 2.06507 0.00001 0.00000 -0.00003 -0.00003 2.06504 R21 2.95477 -0.00004 -0.00024 -0.00000 -0.00024 2.95453 R22 2.79087 -0.00005 0.00015 -0.00023 -0.00008 2.79079 R23 2.64212 -0.00002 -0.00001 -0.00005 -0.00005 2.64207 R24 2.63701 0.00002 0.00008 -0.00000 0.00007 2.63708 R25 2.62034 0.00000 0.00003 -0.00002 0.00001 2.62034 R26 2.04774 0.00001 0.00003 -0.00002 0.00001 2.04775 R27 2.63885 -0.00002 0.00009 -0.00004 0.00005 2.63890 R28 2.61284 0.00004 -0.00013 0.00018 0.00005 2.61289 R29 2.05964 0.00000 -0.00001 0.00001 -0.00000 2.05964 R30 2.58538 0.00002 -0.00013 0.00009 -0.00005 2.58534 R31 2.61188 -0.00000 -0.00006 0.00001 -0.00005 2.61183 R32 2.05086 0.00000 -0.00001 0.00002 0.00001 2.05087 R33 2.65217 0.00002 -0.00007 0.00009 0.00002 2.65219 R34 2.04412 0.00001 -0.00001 0.00001 -0.00000 2.04412 R35 2.77932 -0.00002 0.00003 -0.00002 0.00001 2.77933 R36 2.64734 -0.00001 -0.00000 0.00001 0.00001 2.64735 R37 2.64869 -0.00004 0.00006 -0.00007 -0.00002 2.64867 R38 2.61823 0.00004 -0.00005 0.00009 0.00004 2.61827 R39 2.04962 -0.00001 0.00001 -0.00005 -0.00004 2.04958 R40 2.64720 -0.00002 0.00003 -0.00004 -0.00001 2.64719 R41 2.04917 -0.00001 0.00001 -0.00004 -0.00003 2.04915 R42 2.64845 -0.00000 0.00001 0.00001 0.00002 2.64847 R43 2.70168 0.00001 -0.00003 0.00000 -0.00003 2.70164 R44 2.61656 0.00003 -0.00005 0.00006 0.00001 2.61657 R45 2.04950 -0.00001 0.00002 -0.00005 -0.00003 2.04947 R46 2.04876 0.00000 -0.00000 -0.00000 -0.00001 2.04875 A1 1.55444 0.00001 -0.00009 0.00009 -0.00000 1.55443 A2 1.90568 -0.00001 -0.00014 0.00015 0.00001 1.90568 A3 1.78716 0.00005 0.00005 -0.00002 0.00003 1.78719 A4 1.78531 0.00010 0.00003 0.00008 0.00011 1.78542 A5 1.91614 -0.00004 -0.00005 -0.00002 -0.00007 1.91607 A6 2.11212 0.00006 -0.00009 0.00015 0.00006 2.11218 A7 2.25415 -0.00001 0.00014 -0.00014 -0.00000 2.25415 A8 1.95731 -0.00001 -0.00001 0.00003 0.00002 1.95733 A9 2.01086 -0.00010 -0.00003 -0.00006 -0.00010 2.01076 A10 2.15127 0.00005 0.00002 0.00001 0.00003 2.15129 A11 2.12103 0.00006 0.00001 0.00007 0.00008 2.12111 A12 1.92529 -0.00001 -0.00000 0.00003 0.00003 1.92532 A13 2.21656 0.00003 -0.00001 0.00011 0.00010 2.21666 A14 2.14133 -0.00002 0.00001 -0.00014 -0.00013 2.14120 A15 1.95513 0.00000 -0.00004 0.00005 0.00001 1.95514 A16 1.87869 -0.00002 0.00008 -0.00016 -0.00009 1.87860 A17 1.90931 0.00001 0.00003 0.00008 0.00011 1.90942 A18 1.92179 0.00001 -0.00002 0.00013 0.00011 1.92190 A19 1.88441 0.00000 -0.00008 0.00006 -0.00002 1.88439 A20 1.91450 -0.00001 0.00004 -0.00017 -0.00013 1.91437 A21 1.83722 0.00003 -0.00007 0.00009 0.00002 1.83725 A22 1.95467 -0.00002 0.00002 0.00014 0.00016 1.95483 A23 1.95738 -0.00003 -0.00027 -0.00017 -0.00044 1.95694 A24 1.93293 -0.00002 0.00020 -0.00004 0.00015 1.93308 A25 1.93946 0.00000 0.00016 -0.00009 0.00007 1.93953 A26 1.84443 0.00004 -0.00003 0.00007 0.00004 1.84447 A27 2.09292 -0.00006 0.00023 -0.00004 0.00019 2.09311 A28 2.12649 0.00007 -0.00021 0.00016 -0.00005 2.12643 A29 2.06233 -0.00001 -0.00002 -0.00010 -0.00012 2.06221 A30 2.07436 0.00003 0.00003 0.00008 0.00011 2.07447 A31 2.13768 -0.00002 0.00007 -0.00003 0.00003 2.13771 A32 2.06949 -0.00001 -0.00012 -0.00001 -0.00013 2.06936 A33 2.06466 -0.00001 0.00001 -0.00006 -0.00005 2.06461 A34 2.09002 0.00002 -0.00001 0.00013 0.00013 2.09014 A35 2.12720 -0.00001 -0.00000 -0.00009 -0.00009 2.12711 A36 2.07392 0.00001 -0.00013 0.00017 0.00003 2.07395 A37 2.06343 -0.00002 0.00007 -0.00017 -0.00010 2.06333 A38 2.14433 0.00000 0.00006 0.00001 0.00006 2.14439 A39 2.08218 -0.00002 0.00023 -0.00030 -0.00007 2.08211 A40 2.04942 0.00001 -0.00001 -0.00008 -0.00009 2.04933 A41 2.09101 -0.00001 0.00011 -0.00009 0.00002 2.09103 A42 2.14206 0.00001 -0.00010 0.00019 0.00009 2.14215 A43 2.22872 -0.00002 -0.00010 -0.00003 -0.00013 2.22859 A44 2.04246 0.00002 0.00002 0.00003 0.00005 2.04252 A45 2.01197 -0.00000 0.00008 -0.00000 0.00007 2.01205 A46 1.96752 0.00001 0.00003 -0.00002 0.00001 1.96752 A47 2.19023 -0.00001 -0.00005 -0.00004 -0.00009 2.19015 A48 2.12412 0.00001 0.00002 0.00006 0.00008 2.12420 A49 1.94892 0.00001 0.00002 0.00006 0.00008 1.94900 A50 2.09993 -0.00002 0.00006 -0.00015 -0.00009 2.09984 A51 2.23430 0.00001 -0.00007 0.00009 0.00002 2.23432 A52 1.99654 -0.00003 0.00006 -0.00016 -0.00010 1.99644 A53 2.09881 -0.00000 -0.00005 0.00008 0.00003 2.09884 A54 2.18778 0.00003 -0.00001 0.00008 0.00007 2.18785 A55 2.12223 0.00000 0.00003 -0.00002 0.00001 2.12224 A56 2.08012 -0.00001 -0.00000 -0.00001 -0.00001 2.08011 A57 2.08084 0.00000 -0.00003 0.00003 0.00000 2.08084 A58 2.10485 -0.00000 0.00002 -0.00002 -0.00000 2.10485 A59 2.10863 0.00000 -0.00001 0.00006 0.00005 2.10868 A60 2.06969 -0.00000 -0.00001 -0.00004 -0.00005 2.06964 A61 2.08923 -0.00000 0.00002 -0.00004 -0.00002 2.08921 A62 2.09971 -0.00000 0.00001 -0.00002 -0.00001 2.09970 A63 2.09424 0.00000 -0.00003 0.00006 0.00004 2.09427 A64 2.09721 0.00000 -0.00004 0.00007 0.00003 2.09724 A65 2.09210 0.00000 0.00000 -0.00003 -0.00002 2.09208 A66 2.09387 -0.00001 0.00003 -0.00005 -0.00001 2.09386 A67 2.08855 -0.00000 0.00003 -0.00006 -0.00003 2.08852 A68 2.09380 0.00000 -0.00003 0.00007 0.00004 2.09384 A69 2.10084 0.00000 0.00001 -0.00001 -0.00001 2.10083 A70 2.10569 0.00000 0.00000 0.00002 0.00002 2.10571 A71 2.07872 0.00000 -0.00005 0.00007 0.00002 2.07874 A72 2.09877 -0.00001 0.00004 -0.00008 -0.00004 2.09873 A73 3.14171 -0.00002 -0.00006 -0.00013 -0.00019 3.14152 A74 3.14034 0.00007 -0.00016 0.00215 0.00199 3.14233 D1 -0.00657 0.00003 -0.00006 0.00095 0.00090 -0.00568 D2 3.08038 0.00002 0.00000 0.00080 0.00080 3.08119 D3 0.00108 -0.00003 0.00005 -0.00097 -0.00092 0.00016 D4 3.13403 -0.00001 -0.00002 -0.00011 -0.00014 3.13389 D5 -2.87058 0.00003 0.00136 0.00070 0.00206 -2.86852 D6 -0.76892 0.00001 0.00157 0.00078 0.00235 -0.76657 D7 1.30148 0.00003 0.00136 0.00085 0.00221 1.30369 D8 0.00341 -0.00008 0.00021 -0.00145 -0.00124 0.00217 D9 3.13649 0.00000 -0.00003 0.00012 0.00009 3.13659 D10 -0.00573 0.00004 -0.00011 0.00079 0.00069 -0.00504 D11 3.13705 0.00003 -0.00010 0.00060 0.00050 3.13755 D12 -0.00390 -0.00004 0.00014 -0.00086 -0.00073 -0.00463 D13 -3.10700 -0.00003 0.00019 -0.00061 -0.00043 -3.10742 D14 0.00027 0.00008 -0.00022 0.00145 0.00124 0.00150 D15 -3.13298 -0.00000 0.00002 -0.00009 -0.00007 -3.13304 D16 0.00641 -0.00000 -0.00002 0.00003 0.00001 0.00642 D17 -3.13631 0.00001 -0.00002 0.00021 0.00019 -3.13612 D18 3.10545 -0.00001 -0.00008 -0.00023 -0.00032 3.10513 D19 -0.03727 0.00000 -0.00009 -0.00005 -0.00014 -0.03740 D20 1.78219 -0.00001 0.00003 -0.00019 -0.00016 1.78203 D21 -0.33289 -0.00001 0.00002 -0.00027 -0.00024 -0.33313 D22 -2.41215 -0.00000 -0.00008 -0.00002 -0.00010 -2.41225 D23 -1.31269 0.00000 0.00010 0.00011 0.00021 -1.31248 D24 2.85542 0.00000 0.00009 0.00003 0.00012 2.85554 D25 0.77616 0.00001 -0.00001 0.00028 0.00026 0.77643 D26 0.01044 -0.00002 0.00005 -0.00065 -0.00061 0.00983 D27 -3.07887 -0.00001 -0.00001 -0.00050 -0.00051 -3.07939 D28 -0.00977 0.00000 -0.00001 -0.00010 -0.00010 -0.00988 D29 -3.14091 0.00001 -0.00003 0.00013 0.00010 -3.14081 D30 1.14646 0.00001 0.00009 0.00013 0.00022 1.14669 D31 -0.96946 0.00003 -0.00000 -0.00006 -0.00007 -0.96953 D32 -3.01391 -0.00001 -0.00019 -0.00007 -0.00026 -3.01417 D33 -3.04670 -0.00000 0.00015 0.00005 0.00019 -3.04650 D34 1.12056 0.00002 0.00006 -0.00015 -0.00009 1.12047 D35 -0.92389 -0.00002 -0.00013 -0.00015 -0.00029 -0.92417 D36 -0.95691 -0.00001 0.00013 -0.00004 0.00009 -0.95682 D37 -3.07284 0.00001 0.00004 -0.00024 -0.00020 -3.07303 D38 1.16590 -0.00002 -0.00015 -0.00024 -0.00039 1.16551 D39 -0.04607 0.00001 -0.00097 0.00141 0.00044 -0.04563 D40 -3.12892 0.00001 -0.00084 0.00105 0.00020 -3.12872 D41 1.99897 0.00002 -0.00091 0.00158 0.00067 1.99964 D42 -1.08389 0.00002 -0.00079 0.00122 0.00043 -1.08346 D43 -2.18220 0.00003 -0.00063 0.00149 0.00087 -2.18134 D44 1.01813 0.00003 -0.00050 0.00113 0.00063 1.01875 D45 0.10105 0.00001 -0.00022 -0.00051 -0.00072 0.10033 D46 -3.03201 0.00001 -0.00017 -0.00046 -0.00063 -3.03263 D47 -1.95000 -0.00001 -0.00006 -0.00045 -0.00052 -1.95051 D48 1.20013 -0.00001 -0.00001 -0.00040 -0.00042 1.19971 D49 2.23545 -0.00001 -0.00037 -0.00039 -0.00076 2.23469 D50 -0.89761 -0.00001 -0.00032 -0.00034 -0.00067 -0.89827 D51 -3.10754 -0.00001 0.00006 -0.00044 -0.00038 -3.10793 D52 -0.02883 0.00000 -0.00036 0.00025 -0.00011 -0.02894 D53 -0.02255 -0.00001 -0.00007 -0.00008 -0.00015 -0.02270 D54 3.05617 0.00001 -0.00049 0.00061 0.00012 3.05629 D55 0.05570 0.00001 -0.00008 0.00049 0.00041 0.05611 D56 -3.12614 0.00002 -0.00013 0.00092 0.00079 -3.12534 D57 -3.02814 0.00001 0.00003 0.00013 0.00017 -3.02798 D58 0.07320 0.00002 -0.00002 0.00057 0.00055 0.07375 D59 3.13938 -0.00001 0.00005 -0.00012 -0.00007 3.13931 D60 -0.05742 -0.00001 0.00010 -0.00038 -0.00028 -0.05770 D61 0.05818 -0.00002 0.00045 -0.00079 -0.00034 0.05785 D62 -3.13862 -0.00002 0.00050 -0.00105 -0.00055 -3.13917 D63 -3.10848 0.00001 -0.00001 0.00014 0.00013 -3.10836 D64 0.09041 0.00001 0.00004 0.00018 0.00022 0.09062 D65 0.08911 0.00001 -0.00006 0.00041 0.00034 0.08945 D66 -2.99519 0.00001 -0.00001 0.00045 0.00043 -2.99476 D67 -0.03872 0.00000 -0.00002 0.00006 0.00003 -0.03869 D68 3.04277 0.00000 -0.00007 0.00001 -0.00007 3.04270 D69 3.05835 -0.00001 0.00001 -0.00011 -0.00010 3.05825 D70 -0.04207 -0.00002 0.00006 -0.00056 -0.00049 -0.04256 D71 0.08207 0.00000 -0.00017 0.00004 -0.00013 0.08194 D72 -3.11876 -0.00001 -0.00010 -0.00013 -0.00023 -3.11899 D73 -3.06793 0.00000 -0.00022 -0.00000 -0.00022 -3.06815 D74 0.01443 -0.00001 -0.00015 -0.00017 -0.00033 0.01410 D75 0.00467 0.00002 -0.00004 0.00084 0.00080 0.00547 D76 3.13519 0.00002 -0.00001 0.00059 0.00059 3.13577 D77 -3.12745 -0.00000 0.00004 -0.00010 -0.00005 -3.12751 D78 0.00307 -0.00001 0.00007 -0.00034 -0.00027 0.00280 D79 -3.06515 -0.00002 -0.00061 -0.00118 -0.00179 -3.06694 D80 0.07633 -0.00002 -0.00057 -0.00121 -0.00178 0.07455 D81 0.08811 -0.00001 -0.00064 -0.00092 -0.00156 0.08655 D82 -3.05359 -0.00001 -0.00060 -0.00095 -0.00155 -3.05514 D83 -3.13865 -0.00000 0.00004 -0.00008 -0.00004 -3.13869 D84 0.00940 -0.00000 0.00001 -0.00017 -0.00016 0.00923 D85 0.00306 -0.00000 -0.00000 -0.00005 -0.00005 0.00300 D86 -3.13208 -0.00000 -0.00003 -0.00014 -0.00018 -3.13226 D87 3.13898 0.00000 -0.00003 0.00006 0.00002 3.13900 D88 -0.00134 0.00000 -0.00005 0.00008 0.00003 -0.00131 D89 -0.00272 0.00000 0.00001 0.00003 0.00004 -0.00269 D90 3.14014 0.00000 -0.00001 0.00005 0.00004 3.14018 D91 -0.00115 0.00000 0.00000 0.00005 0.00006 -0.00109 D92 -3.14062 -0.00000 -0.00001 -0.00002 -0.00003 -3.14065 D93 3.13413 0.00000 0.00003 0.00014 0.00018 3.13431 D94 -0.00534 0.00000 0.00002 0.00007 0.00009 -0.00525 D95 -0.00113 -0.00000 -0.00000 -0.00004 -0.00004 -0.00117 D96 3.14127 -0.00000 -0.00002 -0.00009 -0.00011 3.14116 D97 3.13835 0.00000 0.00001 0.00004 0.00005 3.13840 D98 -0.00244 -0.00000 -0.00001 -0.00001 -0.00002 -0.00246 D99 0.00146 0.00000 0.00001 0.00001 0.00002 0.00148 D100 -3.14101 0.00000 0.00001 0.00002 0.00003 -3.14099 D101 -3.14094 0.00000 0.00002 0.00007 0.00009 -3.14085 D102 -0.00022 0.00000 0.00002 0.00007 0.00009 -0.00013 D103 0.00048 -0.00000 -0.00001 -0.00001 -0.00002 0.00046 D104 3.14079 -0.00000 0.00000 -0.00003 -0.00003 3.14076 D105 -3.14023 -0.00000 -0.00001 -0.00002 -0.00003 -3.14025 D106 0.00008 -0.00000 0.00000 -0.00004 -0.00003 0.00005 Item Value Threshold Converged? Maximum Force 0.000136 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.010270 0.000006 NO RMS Displacement 0.001927 0.000004 NO Predicted change in Energy=-5.778094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190011 5.354967 7.720987 2 9 0 -0.344068 7.425174 1.469529 3 9 0 2.963780 10.152612 4.814288 4 8 0 2.728950 5.925688 5.046877 5 1 0 1.782861 5.737965 4.985975 6 7 0 5.151369 6.085445 1.625430 7 7 0 4.908084 8.146702 2.523601 8 7 0 4.746743 7.194506 3.467485 9 7 0 1.883693 7.725325 8.746936 10 7 0 -0.103364 9.150725 15.942997 11 6 0 5.148976 7.431323 1.440927 12 6 0 4.890197 5.975684 2.914296 13 6 0 4.418482 7.543785 4.825483 14 6 0 2.919504 7.316766 5.136947 15 6 0 2.018892 8.098081 4.125566 16 6 0 1.198559 7.397251 3.236387 17 6 0 0.439393 8.111237 2.321716 18 6 0 0.420218 9.507500 2.309652 19 6 0 1.262063 10.193265 3.165711 20 6 0 2.055039 9.489864 4.030649 21 6 0 2.567903 7.841028 6.472063 22 6 0 2.205309 7.120302 7.594266 23 6 0 1.755494 5.502681 9.341401 24 6 0 1.638371 6.847331 9.726039 25 6 0 1.267370 7.319198 11.068733 26 6 0 1.090612 6.429670 12.136474 27 6 0 0.737645 6.896532 13.392318 28 6 0 0.557154 8.270589 13.596575 29 6 0 0.734114 9.169433 12.535918 30 6 0 1.086502 8.692195 11.284812 31 6 0 0.192421 8.756115 14.890843 32 1 0 5.336001 7.899236 0.483771 33 1 0 4.797181 5.062162 3.483399 34 1 0 1.175405 6.314629 3.196017 35 1 0 -0.299631 10.007458 1.661756 36 1 0 2.585152 8.918723 6.598939 37 1 0 1.595675 4.620344 9.946393 38 1 0 1.232377 5.363033 12.000377 39 1 0 0.602915 6.203817 14.215625 40 1 0 0.594113 10.232649 12.697735 41 1 0 1.225080 9.378963 10.457446 42 1 0 4.675760 8.591217 4.967802 43 1 0 5.002698 6.924829 5.510855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056064 0.000000 3 F 5.662598 5.437663 0.000000 4 O 2.786942 4.948668 4.239827 0.000000 5 H 2.791550 4.442509 4.573090 0.966455 0.000000 6 N 6.816088 5.658534 5.612149 4.195227 4.770834 7 N 6.495732 5.405254 3.612650 4.006051 4.651056 8 N 5.292737 5.473700 3.707187 2.859347 3.634821 9 N 2.600961 7.616669 4.745949 4.200427 4.254949 10 N 9.341777 14.577954 11.587033 11.711034 11.630181 11 C 7.246094 5.493122 4.853871 4.596339 5.173544 12 C 5.548025 5.620133 4.976724 3.036674 3.742180 13 C 4.259219 5.827381 2.987016 2.349844 3.198944 14 C 3.325369 4.910459 2.854486 1.406955 1.951247 15 C 4.525595 3.618137 2.363948 2.464201 2.523125 16 C 5.026484 2.345690 3.632877 2.790245 2.481068 17 C 6.309819 1.345628 4.093001 4.176745 3.812559 18 C 7.046860 2.371923 3.627544 5.064782 4.819636 19 C 6.709751 3.622018 2.369662 4.889044 4.840897 20 C 5.543842 4.071607 1.370816 3.766991 3.881169 21 C 2.807688 5.803262 2.871996 2.392827 2.692141 22 C 1.769943 6.641134 4.183117 2.861904 2.982029 23 C 1.684151 8.370813 6.601255 4.423742 4.361862 24 C 2.559627 8.510812 6.066869 4.892172 4.870295 25 C 3.989595 9.734098 7.072774 6.351444 6.306026 26 C 4.675488 10.808933 8.425168 7.293870 7.217152 27 C 6.053906 11.983424 9.441416 8.634479 8.549932 28 C 6.759408 12.189838 9.298517 9.127573 9.058640 29 C 6.312950 11.254771 8.097013 8.401607 8.359215 30 C 5.005564 9.999583 6.893815 7.018764 6.991977 31 C 8.183215 13.497810 10.543604 10.552202 10.475931 32 H 8.291433 5.784430 5.427570 5.613691 6.129090 33 H 4.983997 6.005992 5.571832 2.732712 3.435196 34 H 4.735581 2.553991 4.532902 2.447541 1.976232 35 H 8.034816 2.589810 4.539754 6.106733 5.797911 36 H 3.757058 6.092771 2.202459 3.374586 3.655481 37 H 2.417713 9.137116 7.669173 5.195527 5.088208 38 H 4.385237 10.846030 8.807821 7.134948 7.045952 39 H 6.739416 12.839448 10.466699 9.416120 9.316422 40 H 7.148894 11.611834 8.232282 9.035656 9.004806 41 H 4.961032 9.330710 5.955404 6.592495 6.595830 42 H 4.922630 6.228662 2.322154 3.301721 4.063279 43 H 3.906451 6.720905 3.880848 2.526556 3.471527 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187899 1.350417 0.000000 9 N 8.005171 6.932127 6.029215 0.000000 10 N 15.556378 14.359766 13.527334 7.600228 0.000000 11 C 1.358468 1.319841 2.079617 8.007888 15.519454 12 C 1.319634 2.205965 1.346151 6.791171 14.309564 13 C 3.592245 2.429379 1.440108 4.672890 12.109024 14 C 4.339139 3.387155 2.478075 3.777809 11.369778 15 C 4.484841 3.303950 2.947998 4.638349 12.052540 16 C 4.465504 3.851015 3.561478 5.562661 12.892930 17 C 5.176039 4.473390 4.550434 6.596846 13.671665 18 C 5.878980 4.694516 5.040767 6.837874 13.648060 19 C 5.862879 4.230152 4.607235 6.134104 12.892259 20 C 5.192534 3.495016 3.582052 5.038484 12.111060 21 C 5.765954 4.600026 3.767337 2.378356 9.927213 22 C 6.736260 5.836962 4.847135 1.340946 8.896848 23 C 8.450313 7.963169 6.805346 2.304337 7.768182 24 C 8.862364 8.015890 6.996571 1.337796 6.854914 25 C 10.285114 9.325172 8.360655 2.436295 5.384409 26 C 11.273433 10.484684 9.439472 3.714386 4.829011 27 C 12.593588 11.708308 10.708126 4.855913 3.506373 28 C 13.007305 11.897759 11.014040 5.057274 2.591645 29 C 12.168068 10.895618 10.111281 4.214661 3.508548 30 C 10.799165 9.573968 8.760768 2.830401 4.829567 31 C 14.411621 13.249812 12.396515 6.455271 1.161996 32 H 2.151118 2.098871 3.121925 8.957040 16.435954 33 H 2.150490 3.232321 2.133000 6.579184 13.999046 34 H 4.281070 4.212070 3.688134 5.770999 13.121136 35 H 6.715423 5.596917 6.053036 7.757242 14.308262 36 H 6.272857 4.753989 4.177488 2.555412 9.725912 37 H 9.166674 8.860310 7.650607 3.341041 7.705216 38 H 11.113951 10.538924 9.408258 4.073023 5.628061 39 H 13.387137 12.610023 11.561803 5.819101 3.488111 40 H 12.671378 11.246089 10.567505 4.853710 3.491241 41 H 10.211146 8.833395 8.126101 2.468630 5.648729 42 H 4.204348 2.495132 2.051046 4.777788 11.983655 43 H 3.977838 3.228872 2.076921 4.565217 11.826076 11 12 13 14 15 11 C 0.000000 12 C 2.087262 0.000000 13 C 3.464317 2.516763 0.000000 14 C 4.317897 3.259189 1.547734 0.000000 15 C 4.177234 3.770429 2.560304 1.563472 0.000000 16 C 4.339428 3.968978 3.593690 2.565202 1.398124 17 C 4.839241 4.972062 4.735399 3.835057 2.397680 18 C 5.237017 5.728876 5.115827 4.363409 2.799958 19 C 5.070630 5.569071 4.442698 3.860975 2.425677 20 C 4.529536 4.651217 3.163044 2.587189 1.395484 21 C 5.669403 4.640072 2.494839 1.476824 2.423538 22 C 6.828286 5.515514 3.569822 2.566532 3.608695 23 C 8.812086 7.166434 5.625933 4.724750 5.831845 24 C 9.017121 7.598289 5.677104 4.787634 5.751041 25 C 10.381429 9.023566 6.997007 6.157567 7.027020 26 C 11.483394 9.984564 8.109658 7.288701 8.235286 27 C 12.750748 11.308430 9.346558 8.549166 9.431754 28 C 13.021097 11.753848 9.610938 8.834918 9.584698 29 C 12.066932 10.956673 8.698741 7.934297 8.575107 30 C 10.723599 9.587131 7.358252 6.561094 7.244110 31 C 14.395233 13.161975 10.983660 10.229721 10.938930 32 H 1.081697 3.131491 4.451814 5.275488 4.930053 33 H 3.147757 1.080303 2.846587 3.367957 4.165102 34 H 4.485155 3.740846 3.831910 2.795241 2.180879 35 H 6.030966 6.690169 6.191885 5.447899 3.884794 36 H 5.949003 5.248934 2.897705 2.194419 2.666773 37 H 9.636934 7.882970 6.537466 5.670449 6.793805 38 H 11.450745 9.813861 8.147763 7.332813 8.373276 39 H 13.614930 12.089370 10.223933 9.435445 10.363518 40 H 12.462340 11.501903 9.155770 8.430618 8.948098 41 H 10.024364 9.050663 6.729390 5.952431 6.508724 42 H 3.742744 3.332248 1.087915 2.176527 2.830458 43 H 4.103931 2.766885 1.092772 2.152468 3.492656 16 17 18 19 20 16 C 0.000000 17 C 1.386626 0.000000 18 C 2.432653 1.396446 0.000000 19 C 2.797628 2.392478 1.382683 0.000000 20 C 2.396547 2.726055 2.373769 1.368101 0.000000 21 C 3.541419 4.672146 4.971453 4.262652 2.990350 22 C 4.481223 5.648026 6.067323 5.472195 4.282146 23 C 6.416446 7.603465 8.201648 7.770728 6.647665 24 C 6.527743 7.606511 7.972652 7.373926 6.292381 25 C 7.833037 8.821745 9.067956 8.409403 7.407216 26 C 8.953179 9.979039 10.319345 9.729781 8.717758 27 C 10.178708 11.141036 11.390495 10.757646 9.803150 28 C 10.416699 11.276600 11.355321 10.629981 9.758956 29 C 9.478271 10.273099 10.236666 9.440749 8.613195 30 C 8.152705 9.005185 9.036712 8.258562 7.361877 31 C 11.776467 12.588082 12.605667 11.861208 11.043168 32 H 4.994728 5.234478 5.485004 5.390022 5.086762 33 H 4.296945 5.443959 6.347953 6.239086 5.236733 34 H 1.083622 2.129300 3.398584 3.879722 3.398894 35 H 3.396647 2.139475 1.089913 2.176072 3.379944 36 H 3.942623 4.852933 4.840618 3.893852 2.683904 37 H 7.272764 8.465165 9.142527 8.783302 7.675889 38 H 8.997039 10.092469 10.571015 10.068930 9.012440 39 H 11.059961 12.046994 12.357179 11.766510 10.800023 40 H 9.895552 10.591794 10.414814 9.555480 8.820681 41 H 7.488096 8.271308 8.188459 7.337156 6.481115 42 H 4.063777 5.017864 5.100487 4.179404 2.924723 43 H 4.457339 5.692269 6.157679 5.493153 4.178410 21 22 23 24 25 21 C 0.000000 22 C 1.382122 0.000000 23 C 3.789588 2.423120 0.000000 24 C 3.527013 2.222698 1.403477 0.000000 25 C 4.805524 3.604332 2.553757 1.470757 0.000000 26 C 6.021616 4.727703 3.018908 2.506926 1.400919 27 C 7.220238 5.985108 4.403267 3.775623 2.420393 28 C 7.415274 6.329872 5.215730 4.263302 2.792765 29 C 6.472849 5.548268 4.969228 3.755697 2.420819 30 C 5.107014 4.164458 3.794391 2.477470 1.401616 31 C 8.795234 7.743878 6.619995 5.692928 4.222413 32 H 6.597378 7.808144 9.849930 10.009919 11.354806 33 H 4.650150 5.277591 6.615293 7.220489 8.665510 34 H 3.873167 4.588508 6.225874 6.568051 7.937082 35 H 6.004600 7.057270 9.137478 8.875523 9.908251 36 H 1.085274 2.090281 4.458562 3.868567 4.926874 37 H 4.836218 3.486251 1.081700 2.238269 2.941299 38 H 6.203737 4.842356 2.713541 2.746013 2.166972 39 H 8.155022 6.873864 5.057478 4.652167 3.404189 40 H 6.955191 6.190965 5.914928 4.624049 3.405161 41 H 4.477911 3.776268 4.068471 2.667382 2.148975 42 H 2.696043 3.894231 6.098801 5.908273 7.103275 43 H 2.773368 3.493450 5.219188 5.393744 6.708070 26 27 28 29 30 26 C 0.000000 27 C 1.385528 0.000000 28 C 2.409451 1.400832 0.000000 29 C 2.791585 2.428891 1.401509 0.000000 30 C 2.417512 2.790643 2.408777 1.384629 0.000000 31 C 3.715595 2.449673 1.429649 2.451517 3.715767 32 H 12.488732 13.739755 13.961407 12.963217 11.633981 33 H 9.512330 10.864226 11.425767 10.739008 9.370610 34 H 8.941599 10.222269 10.600925 9.776420 8.431449 35 H 11.155852 12.180306 12.090934 10.955287 9.810937 36 H 6.252465 7.324788 7.314352 6.223898 4.924903 37 H 2.885343 4.218014 5.265610 5.304917 4.316318 38 H 1.084590 2.129290 3.384916 3.876048 3.408318 39 H 2.147493 1.084362 2.157977 3.410792 3.874989 40 H 3.876102 3.410677 2.158461 1.084533 2.147509 41 H 3.396402 3.874730 3.395401 2.145926 1.084154 42 H 8.301531 9.452681 9.566684 8.552619 7.266195 43 H 7.710280 8.961525 9.324848 8.521183 7.197135 31 32 33 34 35 31 C 0.000000 32 H 15.321696 0.000000 33 H 12.844410 4.163782 0.000000 34 H 11.987329 5.213235 3.842983 0.000000 35 H 13.297244 6.131280 7.331563 4.262238 0.000000 36 H 8.631759 6.782463 5.428879 4.510939 5.820918 37 H 6.597069 10.690294 7.226004 6.972431 10.062226 38 H 4.577041 12.486163 9.237817 8.855819 11.436993 39 H 2.671825 14.623281 11.579115 11.035025 13.148455 40 H 2.674178 13.308314 11.371178 10.294242 11.074399 41 H 4.594490 10.888684 8.946061 7.881685 8.948961 42 H 10.890099 4.584898 3.830460 4.535919 6.139234 43 H 10.699371 5.131485 2.760859 4.514310 7.241054 36 37 38 39 40 36 H 0.000000 37 H 5.537199 0.000000 38 H 6.606698 2.214142 0.000000 39 H 8.325495 4.660397 2.451624 0.000000 40 H 6.548736 6.330164 4.960529 4.305293 0.000000 41 H 4.117000 4.800310 4.302138 4.959088 2.479071 42 H 2.671799 7.073975 8.469662 10.383158 8.894156 43 H 3.317238 6.049169 7.666057 9.780131 9.056961 41 42 43 41 H 0.000000 42 H 6.531763 0.000000 43 H 6.690436 1.782875 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169816 0.0584902 0.0553634 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4701200924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.001911 -0.001326 0.000848 Rot= 1.000000 0.000025 -0.000017 -0.000079 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 939 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3289 3181. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987695 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000034193 0.000033074 0.000034531 2 9 -0.000006256 -0.000015641 -0.000033293 3 9 -0.000017202 -0.000002878 -0.000018842 4 8 0.000026504 0.000072266 -0.000025009 5 1 -0.000017038 0.000002943 -0.000024652 6 7 0.000028669 0.000048899 -0.000029248 7 7 0.000014595 -0.000046197 -0.000017033 8 7 0.000011600 -0.000023855 0.000000242 9 7 -0.000008319 0.000011473 0.000010550 10 7 -0.000030271 -0.000008748 -0.000015609 11 6 -0.000018744 0.000028718 -0.000074221 12 6 -0.000037611 0.000012592 0.000090978 13 6 -0.000035066 -0.000015730 0.000022736 14 6 -0.000028721 -0.000071267 0.000039398 15 6 0.000026715 0.000003601 0.000013156 16 6 0.000010161 -0.000003127 0.000006197 17 6 -0.000008989 0.000052936 0.000033516 18 6 0.000006516 -0.000065073 -0.000005138 19 6 -0.000022150 0.000057627 -0.000008594 20 6 0.000040976 -0.000027504 0.000018714 21 6 0.000012877 0.000011020 -0.000041651 22 6 0.000010818 -0.000054726 0.000017417 23 6 0.000048349 -0.000012835 -0.000029091 24 6 -0.000039411 0.000024476 0.000029302 25 6 0.000004118 0.000020408 -0.000012032 26 6 0.000005684 0.000004454 -0.000028165 27 6 -0.000006942 0.000030081 0.000010190 28 6 -0.000021041 -0.000025144 -0.000031256 29 6 -0.000009932 0.000000272 0.000027588 30 6 0.000025119 -0.000041048 -0.000020802 31 6 0.000062766 0.000024839 0.000045975 32 1 0.000004411 0.000002186 -0.000014197 33 1 -0.000004014 -0.000005658 0.000008593 34 1 -0.000013529 -0.000012050 0.000007716 35 1 -0.000010260 0.000001921 0.000000209 36 1 0.000003114 0.000002318 0.000013982 37 1 0.000006478 -0.000012132 -0.000001531 38 1 -0.000002250 -0.000006066 -0.000001802 39 1 0.000000704 -0.000000585 0.000002599 40 1 0.000000585 -0.000000737 0.000002020 41 1 0.000001032 0.000005364 -0.000003561 42 1 0.000003502 0.000005370 -0.000002553 43 1 0.000016648 -0.000005837 0.000002672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090978 RMS 0.000026743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082496 RMS 0.000017934 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -5.19D-07 DEPred=-5.78D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 6.87D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00393 0.00894 0.01158 0.01198 Eigenvalues --- 0.01305 0.01465 0.01570 0.01687 0.01726 Eigenvalues --- 0.01796 0.01836 0.01917 0.02029 0.02044 Eigenvalues --- 0.02073 0.02078 0.02129 0.02136 0.02145 Eigenvalues --- 0.02151 0.02181 0.02182 0.02199 0.02212 Eigenvalues --- 0.02215 0.02251 0.02296 0.02310 0.02353 Eigenvalues --- 0.02426 0.02462 0.02519 0.02530 0.03477 Eigenvalues --- 0.04474 0.05468 0.06139 0.06989 0.07537 Eigenvalues --- 0.08032 0.08445 0.09370 0.11970 0.12885 Eigenvalues --- 0.15829 0.15874 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16029 0.16055 Eigenvalues --- 0.16290 0.17592 0.20505 0.22033 0.22188 Eigenvalues --- 0.22933 0.23130 0.23540 0.23579 0.23728 Eigenvalues --- 0.23916 0.24048 0.24640 0.24864 0.24951 Eigenvalues --- 0.25000 0.25143 0.25284 0.25794 0.25868 Eigenvalues --- 0.27537 0.28031 0.30383 0.32455 0.34125 Eigenvalues --- 0.34349 0.34621 0.34954 0.35109 0.35308 Eigenvalues --- 0.35362 0.35379 0.35443 0.35522 0.35687 Eigenvalues --- 0.35794 0.35851 0.36067 0.36386 0.38116 Eigenvalues --- 0.39936 0.41097 0.41696 0.42458 0.42702 Eigenvalues --- 0.43588 0.44207 0.44561 0.45499 0.45980 Eigenvalues --- 0.46616 0.46726 0.46788 0.47058 0.48199 Eigenvalues --- 0.48965 0.49935 0.51674 0.52244 0.52919 Eigenvalues --- 0.53909 0.54199 0.54368 0.56056 0.57176 Eigenvalues --- 0.59978 0.65965 1.26791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-6.14066393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50923 -0.08305 -0.31559 -0.12770 0.00548 RFO-DIIS coefs: 0.01618 -0.00455 Iteration 1 RMS(Cart)= 0.00212626 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34471 -0.00003 0.00009 -0.00017 -0.00008 3.34463 R2 3.18258 -0.00003 -0.00002 -0.00014 -0.00016 3.18242 R3 2.54287 0.00003 -0.00008 0.00011 0.00003 2.54290 R4 2.59047 -0.00002 -0.00016 0.00014 -0.00002 2.59045 R5 1.82634 0.00002 -0.00017 0.00009 -0.00008 1.82626 R6 2.65876 -0.00007 0.00044 -0.00036 0.00008 2.65884 R7 2.56713 -0.00001 0.00009 -0.00005 0.00003 2.56717 R8 2.49375 0.00008 -0.00009 0.00018 0.00009 2.49384 R9 2.55192 0.00004 -0.00003 0.00009 0.00005 2.55197 R10 2.49414 0.00001 -0.00004 0.00003 -0.00001 2.49413 R11 2.54386 -0.00005 0.00003 -0.00011 -0.00007 2.54378 R12 2.72141 0.00003 0.00000 0.00007 0.00007 2.72148 R13 2.53402 0.00001 -0.00008 0.00009 0.00001 2.53403 R14 2.52807 -0.00001 0.00015 -0.00013 0.00002 2.52809 R15 2.19585 -0.00001 0.00003 -0.00002 0.00001 2.19587 R16 2.04411 0.00001 -0.00005 0.00006 0.00001 2.04412 R17 2.04148 0.00001 -0.00005 0.00005 -0.00000 2.04147 R18 2.92479 -0.00000 -0.00008 0.00005 -0.00002 2.92477 R19 2.05586 0.00001 -0.00003 0.00002 -0.00001 2.05585 R20 2.06504 0.00001 -0.00007 0.00007 -0.00000 2.06504 R21 2.95453 -0.00002 -0.00008 -0.00017 -0.00025 2.95428 R22 2.79079 0.00000 -0.00004 0.00003 -0.00001 2.79078 R23 2.64207 0.00000 -0.00007 0.00004 -0.00003 2.64204 R24 2.63708 0.00000 0.00017 -0.00008 0.00010 2.63718 R25 2.62034 0.00000 0.00001 -0.00000 0.00000 2.62035 R26 2.04775 0.00001 -0.00001 0.00003 0.00003 2.04778 R27 2.63890 -0.00004 0.00018 -0.00019 -0.00001 2.63889 R28 2.61289 0.00002 -0.00007 0.00015 0.00007 2.61297 R29 2.05964 0.00001 -0.00003 0.00004 0.00001 2.05965 R30 2.58534 0.00004 -0.00017 0.00018 0.00001 2.58535 R31 2.61183 0.00003 -0.00001 -0.00000 -0.00001 2.61182 R32 2.05087 0.00000 -0.00000 0.00002 0.00002 2.05089 R33 2.65219 0.00002 -0.00009 0.00015 0.00006 2.65225 R34 2.04412 0.00001 -0.00002 0.00003 0.00001 2.04413 R35 2.77933 -0.00003 0.00008 -0.00011 -0.00003 2.77930 R36 2.64735 -0.00001 0.00005 -0.00006 -0.00001 2.64734 R37 2.64867 -0.00003 0.00005 -0.00008 -0.00003 2.64863 R38 2.61827 0.00002 0.00000 0.00005 0.00005 2.61832 R39 2.04958 0.00001 -0.00007 0.00004 -0.00002 2.04955 R40 2.64719 -0.00002 0.00003 -0.00006 -0.00003 2.64716 R41 2.04915 0.00000 -0.00004 0.00002 -0.00002 2.04913 R42 2.64847 -0.00001 0.00005 -0.00004 0.00000 2.64847 R43 2.70164 0.00002 -0.00010 0.00010 0.00000 2.70165 R44 2.61657 0.00003 -0.00004 0.00007 0.00003 2.61660 R45 2.04947 -0.00000 -0.00003 0.00001 -0.00002 2.04945 R46 2.04875 0.00001 -0.00003 0.00003 0.00000 2.04876 A1 1.55443 0.00001 -0.00002 0.00003 0.00001 1.55445 A2 1.90568 -0.00001 0.00009 -0.00011 -0.00002 1.90567 A3 1.78719 0.00004 -0.00023 0.00030 0.00007 1.78726 A4 1.78542 0.00005 -0.00022 0.00034 0.00012 1.78554 A5 1.91607 -0.00002 0.00008 -0.00014 -0.00005 1.91602 A6 2.11218 0.00003 -0.00012 0.00020 0.00008 2.11226 A7 2.25415 -0.00001 0.00003 -0.00007 -0.00004 2.25412 A8 1.95733 0.00000 0.00005 -0.00003 0.00002 1.95736 A9 2.01076 -0.00006 0.00027 -0.00041 -0.00014 2.01062 A10 2.15129 0.00003 -0.00014 0.00018 0.00004 2.15133 A11 2.12111 0.00003 -0.00013 0.00023 0.00010 2.12121 A12 1.92532 -0.00002 0.00009 -0.00010 -0.00001 1.92531 A13 2.21666 0.00001 0.00005 0.00005 0.00010 2.21676 A14 2.14120 0.00000 -0.00014 0.00005 -0.00009 2.14111 A15 1.95514 -0.00000 -0.00000 -0.00002 -0.00002 1.95512 A16 1.87860 -0.00000 -0.00000 -0.00007 -0.00008 1.87852 A17 1.90942 -0.00000 0.00009 -0.00005 0.00004 1.90946 A18 1.92190 0.00000 0.00014 -0.00005 0.00010 1.92200 A19 1.88439 0.00001 -0.00006 0.00012 0.00005 1.88445 A20 1.91437 -0.00000 -0.00017 0.00008 -0.00010 1.91428 A21 1.83725 -0.00000 -0.00007 0.00001 -0.00005 1.83720 A22 1.95483 -0.00003 0.00027 -0.00033 -0.00005 1.95478 A23 1.95694 0.00003 -0.00049 0.00035 -0.00014 1.95680 A24 1.93308 0.00001 0.00017 0.00001 0.00018 1.93326 A25 1.93953 -0.00001 0.00006 0.00001 0.00008 1.93961 A26 1.84447 0.00000 0.00005 -0.00006 -0.00001 1.84446 A27 2.09311 -0.00005 0.00025 -0.00019 0.00006 2.09317 A28 2.12643 0.00005 -0.00014 0.00023 0.00008 2.12652 A29 2.06221 -0.00000 -0.00011 -0.00001 -0.00013 2.06209 A30 2.07447 0.00000 0.00020 -0.00012 0.00008 2.07455 A31 2.13771 -0.00000 -0.00001 0.00008 0.00007 2.13778 A32 2.06936 -0.00000 -0.00018 0.00004 -0.00014 2.06922 A33 2.06461 -0.00000 -0.00007 0.00003 -0.00004 2.06457 A34 2.09014 -0.00000 0.00019 -0.00010 0.00009 2.09024 A35 2.12711 0.00000 -0.00015 0.00010 -0.00005 2.12705 A36 2.07395 0.00002 -0.00013 0.00022 0.00009 2.07404 A37 2.06333 -0.00001 -0.00001 -0.00010 -0.00012 2.06321 A38 2.14439 -0.00001 0.00014 -0.00012 0.00002 2.14441 A39 2.08211 -0.00002 0.00026 -0.00042 -0.00016 2.08195 A40 2.04933 0.00001 0.00004 -0.00009 -0.00005 2.04927 A41 2.09103 -0.00001 0.00008 -0.00015 -0.00007 2.09096 A42 2.14215 -0.00000 -0.00013 0.00027 0.00013 2.14228 A43 2.22859 0.00005 0.00001 0.00005 0.00006 2.22865 A44 2.04252 -0.00001 -0.00002 0.00001 -0.00000 2.04251 A45 2.01205 -0.00004 0.00000 -0.00006 -0.00005 2.01199 A46 1.96752 -0.00000 -0.00003 0.00003 -0.00000 1.96752 A47 2.19015 0.00004 -0.00000 0.00004 0.00004 2.19018 A48 2.12420 -0.00003 0.00004 -0.00006 -0.00002 2.12417 A49 1.94900 -0.00000 0.00008 -0.00002 0.00006 1.94906 A50 2.09984 -0.00001 -0.00009 -0.00001 -0.00010 2.09974 A51 2.23432 0.00001 0.00001 0.00003 0.00004 2.23435 A52 1.99644 -0.00001 -0.00008 -0.00001 -0.00010 1.99635 A53 2.09884 -0.00001 0.00003 -0.00003 -0.00000 2.09884 A54 2.18785 0.00002 0.00005 0.00005 0.00010 2.18795 A55 2.12224 0.00000 -0.00001 0.00002 0.00001 2.12225 A56 2.08011 -0.00000 0.00001 -0.00003 -0.00001 2.08009 A57 2.08084 0.00000 -0.00000 0.00001 0.00000 2.08084 A58 2.10485 -0.00000 0.00000 -0.00001 -0.00001 2.10484 A59 2.10868 0.00000 0.00006 -0.00002 0.00005 2.10873 A60 2.06964 0.00000 -0.00007 0.00003 -0.00004 2.06961 A61 2.08921 0.00000 -0.00005 0.00004 -0.00001 2.08920 A62 2.09970 -0.00000 -0.00003 0.00001 -0.00001 2.09968 A63 2.09427 -0.00000 0.00007 -0.00005 0.00002 2.09430 A64 2.09724 -0.00001 0.00007 -0.00005 0.00002 2.09726 A65 2.09208 0.00001 -0.00005 0.00004 -0.00001 2.09207 A66 2.09386 -0.00000 -0.00002 0.00001 -0.00001 2.09385 A67 2.08852 0.00000 -0.00006 0.00003 -0.00002 2.08849 A68 2.09384 -0.00000 0.00007 -0.00005 0.00002 2.09386 A69 2.10083 0.00000 -0.00002 0.00002 0.00000 2.10083 A70 2.10571 0.00000 0.00003 -0.00001 0.00002 2.10573 A71 2.07874 0.00000 0.00003 -0.00000 0.00002 2.07876 A72 2.09873 -0.00000 -0.00006 0.00002 -0.00004 2.09869 A73 3.14152 -0.00001 -0.00030 0.00020 -0.00010 3.14142 A74 3.14233 -0.00006 0.00043 -0.00237 -0.00194 3.14038 D1 -0.00568 -0.00001 -0.00005 0.00001 -0.00004 -0.00571 D2 3.08119 -0.00000 0.00001 0.00020 0.00021 3.08140 D3 0.00016 0.00001 -0.00004 0.00016 0.00012 0.00027 D4 3.13389 0.00000 0.00013 0.00004 0.00017 3.13406 D5 -2.86852 0.00002 0.00248 -0.00003 0.00245 -2.86607 D6 -0.76657 0.00001 0.00280 -0.00019 0.00261 -0.76396 D7 1.30369 0.00001 0.00272 -0.00025 0.00247 1.30616 D8 0.00217 0.00001 0.00006 -0.00004 0.00002 0.00219 D9 3.13659 -0.00000 0.00009 -0.00008 0.00001 3.13660 D10 -0.00504 -0.00001 -0.00002 -0.00008 -0.00009 -0.00514 D11 3.13755 -0.00000 0.00018 -0.00010 0.00008 3.13762 D12 -0.00463 0.00000 0.00006 -0.00017 -0.00012 -0.00474 D13 -3.10742 0.00000 0.00018 -0.00010 0.00008 -3.10735 D14 0.00150 -0.00001 -0.00007 0.00013 0.00006 0.00156 D15 -3.13304 0.00000 -0.00010 0.00017 0.00007 -3.13298 D16 0.00642 0.00001 -0.00002 0.00016 0.00014 0.00656 D17 -3.13612 -0.00000 -0.00021 0.00019 -0.00003 -3.13614 D18 3.10513 0.00000 -0.00016 0.00009 -0.00007 3.10506 D19 -0.03740 -0.00000 -0.00035 0.00012 -0.00024 -0.03764 D20 1.78203 -0.00001 0.00006 -0.00015 -0.00009 1.78194 D21 -0.33313 -0.00000 -0.00012 -0.00003 -0.00015 -0.33328 D22 -2.41225 0.00000 0.00004 -0.00006 -0.00001 -2.41226 D23 -1.31248 -0.00000 0.00021 -0.00007 0.00014 -1.31234 D24 2.85554 -0.00000 0.00003 0.00005 0.00009 2.85563 D25 0.77643 0.00001 0.00019 0.00003 0.00022 0.77665 D26 0.00983 0.00000 0.00013 -0.00019 -0.00006 0.00977 D27 -3.07939 -0.00000 0.00008 -0.00037 -0.00030 -3.07969 D28 -0.00988 0.00001 -0.00017 0.00031 0.00015 -0.00973 D29 -3.14081 0.00000 -0.00017 0.00016 -0.00000 -3.14082 D30 1.14669 -0.00002 0.00043 0.00015 0.00058 1.14727 D31 -0.96953 0.00002 0.00005 0.00053 0.00058 -0.96895 D32 -3.01417 0.00002 -0.00017 0.00059 0.00042 -3.01374 D33 -3.04650 -0.00002 0.00053 0.00001 0.00054 -3.04597 D34 1.12047 0.00001 0.00014 0.00039 0.00053 1.12100 D35 -0.92417 0.00001 -0.00007 0.00045 0.00038 -0.92380 D36 -0.95682 -0.00002 0.00036 0.00015 0.00051 -0.95631 D37 -3.07303 0.00002 -0.00002 0.00053 0.00051 -3.07253 D38 1.16551 0.00001 -0.00024 0.00059 0.00035 1.16586 D39 -0.04563 0.00002 -0.00029 0.00083 0.00054 -0.04509 D40 -3.12872 0.00002 -0.00029 0.00042 0.00013 -3.12860 D41 1.99964 0.00001 -0.00009 0.00065 0.00056 2.00020 D42 -1.08346 0.00000 -0.00009 0.00023 0.00014 -1.08331 D43 -2.18134 -0.00000 0.00011 0.00063 0.00075 -2.18059 D44 1.01875 -0.00000 0.00011 0.00022 0.00033 1.01909 D45 0.10033 0.00001 -0.00054 -0.00032 -0.00085 0.09948 D46 -3.03263 0.00001 -0.00054 -0.00019 -0.00073 -3.03336 D47 -1.95051 -0.00001 -0.00018 -0.00057 -0.00075 -1.95126 D48 1.19971 -0.00001 -0.00018 -0.00044 -0.00063 1.19909 D49 2.23469 -0.00001 -0.00045 -0.00055 -0.00101 2.23368 D50 -0.89827 -0.00001 -0.00046 -0.00043 -0.00088 -0.89916 D51 -3.10793 -0.00000 -0.00033 -0.00008 -0.00041 -3.10834 D52 -0.02894 -0.00000 -0.00007 -0.00009 -0.00016 -0.02909 D53 -0.02270 0.00000 -0.00033 0.00033 -0.00001 -0.02270 D54 3.05629 0.00000 -0.00007 0.00032 0.00025 3.05654 D55 0.05611 0.00000 0.00094 -0.00054 0.00040 0.05652 D56 -3.12534 0.00000 0.00062 0.00014 0.00076 -3.12458 D57 -3.02798 0.00000 0.00093 -0.00094 -0.00001 -3.02799 D58 0.07375 0.00000 0.00061 -0.00026 0.00035 0.07410 D59 3.13931 -0.00001 0.00027 -0.00059 -0.00032 3.13900 D60 -0.05770 -0.00000 -0.00023 -0.00002 -0.00025 -0.05796 D61 0.05785 -0.00001 0.00001 -0.00058 -0.00057 0.05728 D62 -3.13917 -0.00001 -0.00049 -0.00002 -0.00050 -3.13967 D63 -3.10836 0.00001 0.00001 0.00024 0.00025 -3.10810 D64 0.09062 0.00001 0.00009 0.00031 0.00040 0.09102 D65 0.08945 0.00000 0.00053 -0.00034 0.00019 0.08965 D66 -2.99476 0.00000 0.00061 -0.00026 0.00035 -2.99441 D67 -0.03869 0.00000 -0.00026 0.00040 0.00014 -0.03855 D68 3.04270 0.00000 -0.00035 0.00033 -0.00003 3.04268 D69 3.05825 -0.00000 -0.00064 0.00059 -0.00005 3.05819 D70 -0.04256 -0.00001 -0.00031 -0.00011 -0.00042 -0.04298 D71 0.08194 -0.00000 -0.00020 -0.00002 -0.00021 0.08173 D72 -3.11899 0.00001 -0.00013 0.00019 0.00006 -3.11893 D73 -3.06815 -0.00000 -0.00020 -0.00014 -0.00033 -3.06848 D74 0.01410 0.00001 -0.00013 0.00007 -0.00006 0.01404 D75 0.00547 -0.00002 0.00013 -0.00030 -0.00018 0.00529 D76 3.13577 -0.00001 0.00013 -0.00014 -0.00002 3.13576 D77 -3.12751 -0.00000 -0.00005 -0.00018 -0.00024 -3.12774 D78 0.00280 0.00000 -0.00005 -0.00002 -0.00007 0.00272 D79 -3.06694 -0.00001 -0.00166 -0.00044 -0.00210 -3.06905 D80 0.07455 -0.00001 -0.00164 -0.00042 -0.00207 0.07248 D81 0.08655 -0.00002 -0.00166 -0.00061 -0.00227 0.08428 D82 -3.05514 -0.00002 -0.00164 -0.00059 -0.00224 -3.05738 D83 -3.13869 0.00000 -0.00002 0.00001 -0.00001 -3.13870 D84 0.00923 -0.00000 -0.00015 -0.00004 -0.00019 0.00904 D85 0.00300 -0.00000 -0.00003 -0.00001 -0.00005 0.00296 D86 -3.13226 -0.00000 -0.00016 -0.00006 -0.00022 -3.13248 D87 3.13900 -0.00000 0.00002 -0.00001 0.00000 3.13901 D88 -0.00131 0.00000 0.00003 -0.00001 0.00002 -0.00129 D89 -0.00269 0.00000 0.00003 0.00001 0.00004 -0.00265 D90 3.14018 0.00000 0.00004 0.00001 0.00005 3.14024 D91 -0.00109 -0.00000 0.00002 -0.00002 0.00000 -0.00109 D92 -3.14065 -0.00000 -0.00004 0.00001 -0.00003 -3.14068 D93 3.13431 0.00000 0.00015 0.00003 0.00017 3.13448 D94 -0.00525 0.00000 0.00009 0.00006 0.00015 -0.00511 D95 -0.00117 0.00000 -0.00001 0.00007 0.00006 -0.00111 D96 3.14116 0.00000 -0.00004 0.00012 0.00007 3.14124 D97 3.13840 0.00000 0.00005 0.00003 0.00008 3.13848 D98 -0.00246 0.00000 0.00002 0.00008 0.00010 -0.00236 D99 0.00148 -0.00000 0.00001 -0.00007 -0.00007 0.00141 D100 -3.14099 -0.00000 0.00002 -0.00003 -0.00001 -3.14099 D101 -3.14085 -0.00000 0.00004 -0.00012 -0.00008 -3.14093 D102 -0.00013 -0.00000 0.00006 -0.00008 -0.00002 -0.00015 D103 0.00046 0.00000 -0.00002 0.00004 0.00002 0.00048 D104 3.14076 0.00000 -0.00003 0.00004 0.00000 3.14077 D105 -3.14025 -0.00000 -0.00003 -0.00001 -0.00004 -3.14029 D106 0.00005 -0.00000 -0.00005 -0.00001 -0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.011641 0.000006 NO RMS Displacement 0.002126 0.000004 NO Predicted change in Energy=-2.974095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189697 5.354938 7.720854 2 9 0 -0.345308 7.422963 1.471785 3 9 0 2.964113 10.152465 4.813221 4 8 0 2.730481 5.925511 5.047319 5 1 0 1.784603 5.737594 4.984406 6 7 0 5.151419 6.087025 1.624432 7 7 0 4.908130 8.147874 2.523320 8 7 0 4.747324 7.195376 3.467032 9 7 0 1.884441 7.725316 8.746984 10 7 0 -0.105026 9.151059 15.942324 11 6 0 5.148769 7.432969 1.440284 12 6 0 4.890671 5.976790 2.913392 13 6 0 4.419401 7.544124 4.825287 14 6 0 2.920566 7.316716 5.137087 15 6 0 2.019364 8.097390 4.125941 16 6 0 1.198500 7.396135 3.237612 17 6 0 0.438345 8.109602 2.323356 18 6 0 0.418520 9.505846 2.311142 19 6 0 1.260793 10.192227 3.166349 20 6 0 2.054946 9.489203 4.030525 21 6 0 2.569008 7.840916 6.472232 22 6 0 2.206010 7.120236 7.594325 23 6 0 1.754937 5.502694 9.341111 24 6 0 1.638310 6.847366 9.725937 25 6 0 1.267236 7.319320 11.068562 26 6 0 1.087211 6.429583 12.135575 27 6 0 0.734243 6.896576 13.391399 28 6 0 0.557062 8.270949 13.596324 29 6 0 0.737239 9.169999 12.536383 30 6 0 1.089606 8.692616 11.285310 31 6 0 0.192433 8.756611 14.890573 32 1 0 5.335404 7.901202 0.483200 33 1 0 4.798032 5.063124 3.482324 34 1 0 1.175385 6.313483 3.197618 35 1 0 -0.302278 10.005286 1.663893 36 1 0 2.586534 8.918601 6.599228 37 1 0 1.594673 4.620306 9.945922 38 1 0 1.226216 5.362663 11.998954 39 1 0 0.596955 6.203690 14.214128 40 1 0 0.599792 10.233459 12.698710 41 1 0 1.230658 9.379557 10.458504 42 1 0 4.676613 8.591535 4.967835 43 1 0 5.003976 6.925107 5.510297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.053640 0.000000 3 F 5.663065 5.437614 0.000000 4 O 2.786716 4.948464 4.239873 0.000000 5 H 2.792611 4.440214 4.572923 0.966414 0.000000 6 N 6.817192 5.658802 5.610748 4.195615 4.769379 7 N 6.496516 5.406462 3.611265 4.006448 4.650033 8 N 5.293738 5.474277 3.706271 2.859636 3.633904 9 N 2.600925 7.615229 4.746707 4.200309 4.256524 10 N 9.341779 14.575340 11.587896 11.710908 11.631784 11 C 7.247060 5.494177 4.852328 4.596874 5.172302 12 C 5.549203 5.620065 4.975664 3.036889 3.740851 13 C 4.260097 5.827788 2.986880 2.349821 3.198598 14 C 3.325446 4.910362 2.854515 1.406998 1.951243 15 C 4.524760 3.618158 2.363945 2.464079 2.522045 16 C 5.024779 2.345679 3.632807 2.790115 2.479024 17 C 6.307804 1.345644 4.092948 4.176616 3.810514 18 C 7.045004 2.371994 3.627473 5.064645 4.817909 19 C 6.708631 3.622144 2.369614 4.889059 4.839779 20 C 5.543359 4.071575 1.370807 3.766978 3.880405 21 C 2.807671 5.802792 2.872574 2.392744 2.693117 22 C 1.769902 6.639756 4.183738 2.861761 2.983447 23 C 1.684067 8.368080 6.601838 4.423472 4.363134 24 C 2.559634 8.508647 6.067636 4.892047 4.871870 25 C 3.989596 9.731864 7.073570 6.351311 6.307653 26 C 4.675479 10.805338 8.426119 7.293682 7.218340 27 C 6.053930 11.979971 9.442365 8.634327 8.551259 28 C 6.759420 12.187609 9.299295 9.127448 9.060347 29 C 6.312974 11.253861 8.097619 8.401535 8.361264 30 C 5.005561 9.998813 6.894408 7.018680 6.994038 31 C 8.183233 13.495616 10.544365 10.552083 10.477672 32 H 8.292320 5.785889 5.425891 5.614282 6.127825 33 H 4.985349 6.005419 5.570991 2.732707 3.433935 34 H 4.733634 2.553812 4.532935 2.447497 1.973678 35 H 8.032587 2.589816 4.539740 6.106535 5.796039 36 H 3.757022 6.092889 2.203363 3.374571 3.656439 37 H 2.417575 9.133971 7.669731 5.195184 5.089308 38 H 4.385259 10.841394 8.808930 7.134763 7.046720 39 H 6.739422 12.835178 10.467727 9.415928 9.317485 40 H 7.148903 11.611888 8.232709 9.035598 9.007057 41 H 4.961052 9.331294 5.955793 6.592483 6.598220 42 H 4.923355 6.229576 2.322297 3.301731 4.063124 43 H 3.907961 6.721034 3.881082 2.526325 3.471471 6 7 8 9 10 6 N 0.000000 7 N 2.261480 0.000000 8 N 2.187901 1.350446 0.000000 9 N 8.005491 6.932189 6.029496 0.000000 10 N 15.557009 14.359936 13.527856 7.600239 0.000000 11 C 1.358486 1.319835 2.079740 8.008069 15.519773 12 C 1.319682 2.205916 1.346111 6.791580 14.310347 13 C 3.592278 2.429489 1.440144 4.673175 12.109550 14 C 4.339078 3.387183 2.478074 3.777812 11.369791 15 C 4.484293 3.303924 2.947805 4.637961 12.051977 16 C 4.465612 3.851841 3.561894 5.561659 12.891417 17 C 5.176135 4.474419 4.550945 6.595595 13.669534 18 C 5.878796 4.695285 5.041121 6.836613 13.645845 19 C 5.862351 4.230358 4.607323 6.133357 12.890889 20 C 5.191556 3.494494 3.581629 5.038388 12.110770 21 C 5.765947 4.599958 3.767361 2.378338 9.927214 22 C 6.736659 5.837172 4.847522 1.340951 8.896865 23 C 8.451312 7.963785 6.806200 2.304302 7.768271 24 C 8.863094 8.016279 6.997212 1.337806 6.854902 25 C 10.285768 9.325437 8.361198 2.436288 5.384415 26 C 11.274718 10.485580 9.440684 3.714438 4.828995 27 C 12.594774 11.709065 10.709209 4.855961 3.506320 28 C 13.007838 11.897830 11.014432 5.057247 2.591653 29 C 12.168007 10.895068 10.111036 4.214585 3.508589 30 C 10.799074 9.573418 8.760485 2.830288 4.829606 31 C 14.412104 13.249804 12.396845 6.455242 1.162003 32 H 2.151163 2.098929 3.122064 8.957132 16.436086 33 H 2.150586 3.232258 2.132910 6.579735 14.000099 34 H 4.281944 4.213437 3.689046 5.769878 13.119405 35 H 6.715440 5.597941 6.053543 7.755655 14.305321 36 H 6.272564 4.753615 4.177221 2.555331 9.725840 37 H 9.167819 8.861025 7.651550 3.341034 7.705422 38 H 11.115873 10.540471 9.410140 4.073168 5.627994 39 H 13.388697 12.611148 11.563264 5.819161 3.488040 40 H 12.670827 11.244999 10.566733 4.853581 3.491330 41 H 10.210484 8.832213 8.125163 2.468451 5.648764 42 H 4.204326 2.495213 2.051017 4.777921 11.984011 43 H 3.977948 3.228991 2.076981 4.565958 11.827254 11 12 13 14 15 11 C 0.000000 12 C 2.087371 0.000000 13 C 3.464474 2.516738 0.000000 14 C 4.317958 3.259070 1.547722 0.000000 15 C 4.177007 3.769831 2.560345 1.563340 0.000000 16 C 4.340089 3.968852 3.593997 2.565116 1.398107 17 C 4.840015 4.971945 4.735846 3.834993 2.397725 18 C 5.237411 5.728619 5.116281 4.363312 2.799990 19 C 5.070421 5.568654 4.443121 3.860986 2.425817 20 C 4.528708 4.650416 3.163167 2.587175 1.395534 21 C 5.669400 4.640089 2.494889 1.476817 2.423421 22 C 6.828606 5.515977 3.570204 2.566556 3.608234 23 C 8.812896 7.167508 5.626676 4.724742 5.830983 24 C 9.017667 7.599113 5.677704 4.787694 5.750454 25 C 10.381857 9.024326 6.997512 6.157589 7.026455 26 C 11.484437 9.985990 8.110858 7.288829 8.234363 27 C 12.751663 11.309753 9.347619 8.549280 9.430917 28 C 13.021340 11.754504 9.611297 8.834897 9.584185 29 C 12.066578 10.956712 8.698436 7.934176 8.574956 30 C 10.723249 9.587117 7.357885 6.560957 7.243984 31 C 14.395401 13.162587 10.983960 10.229687 10.938444 32 H 1.081704 3.131610 4.451998 5.275579 4.929927 33 H 3.147874 1.080302 2.846449 3.367759 4.164374 34 H 4.486564 3.741323 3.832417 2.795294 2.180919 35 H 6.031644 6.690048 6.192413 5.447770 3.884813 36 H 5.948686 5.248684 2.897492 2.194417 2.667062 37 H 9.637872 7.884170 6.538250 5.670407 6.792839 38 H 11.452429 9.815947 8.149645 7.333101 8.372106 39 H 13.616212 12.091076 10.225370 9.435606 10.362474 40 H 12.461465 11.501449 9.154929 8.430393 8.948204 41 H 10.023428 9.050041 6.728301 5.952191 6.509022 42 H 3.742837 3.332183 1.087909 2.176582 2.830890 43 H 4.104132 2.766958 1.092772 2.152497 3.492650 16 17 18 19 20 16 C 0.000000 17 C 1.386628 0.000000 18 C 2.432611 1.396438 0.000000 19 C 2.797694 2.392569 1.382722 0.000000 20 C 2.396487 2.726010 2.373699 1.368109 0.000000 21 C 3.541029 4.671733 4.971042 4.262505 2.990492 22 C 4.480194 5.646822 6.066158 5.471520 4.281996 23 C 6.414627 7.601202 8.199494 7.769401 6.647149 24 C 6.526327 7.604694 7.970859 7.372842 6.292106 25 C 7.831628 8.819877 9.066070 8.408246 7.406945 26 C 8.950997 9.976129 10.316493 9.728034 8.717203 27 C 10.176663 11.138248 11.387716 10.755939 9.802649 28 C 10.415357 11.274748 11.353392 10.628778 9.758704 29 C 9.477684 10.272279 10.235719 9.440159 8.613237 30 C 8.152187 9.004481 9.035895 8.258067 7.361952 31 C 11.775167 12.586264 12.603752 11.860009 11.042929 32 H 4.995584 5.235532 5.485618 5.389855 5.085929 33 H 4.296447 5.443446 6.347407 6.238557 5.235955 34 H 1.083637 2.129227 3.398510 3.879810 3.398906 35 H 3.396556 2.139400 1.089918 2.176123 3.379911 36 H 3.942715 4.853069 4.840746 3.894146 2.684475 37 H 7.270736 8.462612 9.140116 8.781822 7.675281 38 H 8.994270 10.088787 10.567500 10.066817 9.011714 39 H 11.057472 12.043593 12.353832 11.764460 10.799356 40 H 9.895516 10.591733 10.414598 9.555340 8.820930 41 H 7.488410 8.271710 8.188714 7.337361 6.481542 42 H 4.064471 5.018810 5.101504 4.180358 2.925320 43 H 4.457423 5.692505 6.158021 5.493596 4.178648 21 22 23 24 25 21 C 0.000000 22 C 1.382114 0.000000 23 C 3.789520 2.423050 0.000000 24 C 3.527030 2.222726 1.403509 0.000000 25 C 4.805510 3.604339 2.553834 1.470740 0.000000 26 C 6.021714 4.727755 3.018942 2.506912 1.400913 27 C 7.220320 5.985164 4.403357 3.775628 2.420406 28 C 7.415224 6.329863 5.215839 4.263283 2.792763 29 C 6.472694 5.548221 4.969367 3.755684 2.420829 30 C 5.106833 4.164386 3.794493 2.477431 1.401597 31 C 8.795173 7.743866 6.620115 5.692911 4.222413 32 H 6.597354 7.808400 9.850643 10.010358 11.355108 33 H 4.650185 5.278147 6.616572 7.221500 8.666484 34 H 3.872768 4.587381 6.223806 6.566451 7.935483 35 H 6.004074 7.055852 9.134832 8.873269 9.905836 36 H 1.085283 2.090246 4.458463 3.868520 4.926783 37 H 4.836134 3.486172 1.081707 2.238325 2.941464 38 H 6.203990 4.842502 2.713537 2.746047 2.166984 39 H 8.155149 6.873930 5.057530 4.652160 3.404187 40 H 6.954934 6.190868 5.915063 4.624016 3.405154 41 H 4.477607 3.776158 4.068600 2.667363 2.148973 42 H 2.696041 3.894489 6.099399 5.908718 7.103608 43 H 2.773643 3.494261 5.220598 5.394940 6.709168 26 27 28 29 30 26 C 0.000000 27 C 1.385555 0.000000 28 C 2.409456 1.400818 0.000000 29 C 2.791596 2.428892 1.401510 0.000000 30 C 2.417494 2.790637 2.408774 1.384645 0.000000 31 C 3.715602 2.449656 1.429651 2.451512 3.715768 32 H 12.489622 13.740508 13.961493 12.962723 11.633517 33 H 9.513998 10.865803 11.426678 10.739294 9.370818 34 H 8.939146 10.219969 10.599390 9.775694 8.430800 35 H 11.152240 12.176734 12.088396 10.953965 9.809797 36 H 6.252545 7.324831 7.314202 6.223576 4.924553 37 H 2.885408 4.218181 5.265859 5.305223 4.316568 38 H 1.084577 2.129279 3.384891 3.876047 3.408305 39 H 2.147501 1.084353 2.157970 3.410792 3.874975 40 H 3.876103 3.410672 2.158467 1.084522 2.147514 41 H 3.396394 3.874725 3.395387 2.145916 1.084155 42 H 8.302671 9.453655 9.566833 8.551971 7.265489 43 H 7.712386 8.963437 9.325780 8.521178 7.197024 31 32 33 34 35 31 C 0.000000 32 H 15.321693 0.000000 33 H 12.845292 4.163917 0.000000 34 H 11.985836 5.214852 3.842919 0.000000 35 H 13.294698 6.132264 7.331086 4.262066 0.000000 36 H 8.631590 6.782123 5.428675 4.510979 5.820967 37 H 6.597338 10.691140 7.227427 6.970097 10.059247 38 H 4.577014 12.487682 9.240161 8.852692 11.432574 39 H 2.671820 14.624392 11.581086 11.032231 13.144168 40 H 2.674188 13.307296 11.370987 10.294089 11.073978 41 H 4.594475 10.887662 8.945661 7.881899 8.949113 42 H 10.890172 4.585032 3.830296 4.536715 6.140365 43 H 10.700230 5.131697 2.760809 4.514496 7.241455 36 37 38 39 40 36 H 0.000000 37 H 5.537101 0.000000 38 H 6.606981 2.214000 0.000000 39 H 8.325615 4.660485 2.451589 0.000000 40 H 6.548257 6.330491 4.960517 4.305292 0.000000 41 H 4.116417 4.800596 4.302145 4.959075 2.479045 42 H 2.671488 7.074629 8.471569 10.384572 8.892852 43 H 3.317200 6.050639 7.669118 9.782584 9.056231 41 42 43 41 H 0.000000 42 H 6.530163 0.000000 43 H 6.689321 1.782811 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169611 0.0584907 0.0553712 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4960078665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.002503 -0.001608 0.000978 Rot= 1.000000 0.000030 -0.000007 -0.000096 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2173 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1302 947. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987718 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013804 0.000025391 -0.000003930 2 9 -0.000009566 -0.000000393 -0.000015822 3 9 -0.000009884 -0.000014906 -0.000009540 4 8 0.000060126 0.000081150 -0.000030005 5 1 -0.000042975 -0.000006513 -0.000000004 6 7 0.000018627 0.000023475 -0.000011785 7 7 0.000017907 0.000007263 0.000016796 8 7 -0.000001745 0.000002937 -0.000029292 9 7 -0.000018200 0.000007964 0.000023436 10 7 0.000043266 -0.000003894 -0.000014216 11 6 -0.000032666 -0.000028076 -0.000005004 12 6 -0.000006949 0.000006901 0.000035799 13 6 -0.000020332 0.000014862 -0.000001606 14 6 -0.000000368 -0.000138438 0.000045192 15 6 -0.000003976 0.000073364 0.000003142 16 6 -0.000009363 -0.000030932 -0.000001327 17 6 0.000010908 0.000043335 0.000031631 18 6 0.000001400 -0.000054651 -0.000006016 19 6 -0.000030534 0.000030898 -0.000038096 20 6 0.000037403 -0.000037053 0.000051253 21 6 0.000012093 0.000036137 -0.000040396 22 6 0.000004718 -0.000047521 0.000012401 23 6 0.000025326 -0.000016107 0.000012546 24 6 -0.000017981 0.000025512 -0.000006678 25 6 0.000009489 0.000005723 -0.000010850 26 6 -0.000009618 0.000016380 -0.000002074 27 6 0.000008894 0.000017131 -0.000017132 28 6 0.000036197 -0.000002309 -0.000011207 29 6 0.000004378 -0.000018792 0.000013544 30 6 0.000008213 -0.000013566 -0.000007118 31 6 -0.000077435 0.000009618 0.000029623 32 1 0.000001123 0.000001921 -0.000005454 33 1 -0.000004005 -0.000013700 -0.000003953 34 1 -0.000008172 -0.000005186 -0.000014336 35 1 -0.000004731 0.000008884 0.000000038 36 1 0.000005967 0.000005518 0.000008624 37 1 0.000005428 -0.000007645 0.000001045 38 1 -0.000001532 -0.000010801 -0.000003910 39 1 0.000002075 -0.000002687 0.000008150 40 1 0.000001086 0.000005651 0.000004532 41 1 0.000001069 0.000002566 -0.000003919 42 1 -0.000002624 0.000013289 -0.000001885 43 1 0.000010768 -0.000012699 -0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138438 RMS 0.000025862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074448 RMS 0.000012862 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.33D-07 DEPred=-2.97D-07 R= 7.82D-01 Trust test= 7.82D-01 RLast= 7.28D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00220 0.00253 0.00882 0.01158 0.01198 Eigenvalues --- 0.01345 0.01472 0.01574 0.01722 0.01744 Eigenvalues --- 0.01796 0.01839 0.01996 0.02029 0.02049 Eigenvalues --- 0.02074 0.02078 0.02125 0.02138 0.02146 Eigenvalues --- 0.02180 0.02181 0.02197 0.02212 0.02215 Eigenvalues --- 0.02250 0.02294 0.02305 0.02349 0.02378 Eigenvalues --- 0.02460 0.02517 0.02524 0.03301 0.03806 Eigenvalues --- 0.04523 0.05524 0.06468 0.07148 0.07560 Eigenvalues --- 0.08009 0.08449 0.09382 0.11988 0.12928 Eigenvalues --- 0.15777 0.15879 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16054 0.16208 Eigenvalues --- 0.16274 0.17592 0.20694 0.22032 0.22169 Eigenvalues --- 0.22961 0.23291 0.23494 0.23580 0.23751 Eigenvalues --- 0.23873 0.24116 0.24532 0.24894 0.24977 Eigenvalues --- 0.25012 0.25240 0.25255 0.25864 0.26314 Eigenvalues --- 0.27361 0.28032 0.30218 0.32456 0.34362 Eigenvalues --- 0.34494 0.34636 0.34963 0.35123 0.35317 Eigenvalues --- 0.35369 0.35398 0.35445 0.35521 0.35685 Eigenvalues --- 0.35794 0.35866 0.36128 0.36396 0.38162 Eigenvalues --- 0.39935 0.41098 0.41713 0.42445 0.42558 Eigenvalues --- 0.43583 0.44473 0.45055 0.45550 0.46007 Eigenvalues --- 0.46667 0.46770 0.46911 0.47191 0.48316 Eigenvalues --- 0.48984 0.49840 0.51837 0.52309 0.52835 Eigenvalues --- 0.53976 0.54336 0.55300 0.56349 0.57231 Eigenvalues --- 0.60117 0.65344 1.27016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.56736406D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04209 0.36552 -0.22163 -0.18061 -0.02512 RFO-DIIS coefs: 0.00719 0.01229 0.00027 Iteration 1 RMS(Cart)= 0.00128611 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34463 -0.00002 -0.00002 -0.00007 -0.00009 3.34454 R2 3.18242 0.00001 -0.00008 -0.00001 -0.00009 3.18234 R3 2.54290 0.00002 -0.00000 0.00004 0.00004 2.54294 R4 2.59045 -0.00002 -0.00007 0.00006 -0.00002 2.59044 R5 1.82626 0.00004 -0.00011 0.00010 -0.00001 1.82625 R6 2.65884 -0.00007 0.00017 -0.00023 -0.00006 2.65878 R7 2.56717 -0.00002 0.00004 -0.00004 -0.00000 2.56717 R8 2.49384 0.00001 0.00000 0.00005 0.00006 2.49389 R9 2.55197 -0.00001 -0.00001 0.00002 0.00001 2.55199 R10 2.49413 0.00001 -0.00002 0.00002 0.00000 2.49413 R11 2.54378 -0.00001 -0.00002 -0.00003 -0.00005 2.54374 R12 2.72148 -0.00000 0.00004 -0.00000 0.00003 2.72151 R13 2.53403 0.00001 -0.00002 0.00004 0.00002 2.53405 R14 2.52809 -0.00002 0.00008 -0.00009 -0.00002 2.52807 R15 2.19587 -0.00003 0.00002 -0.00002 -0.00000 2.19586 R16 2.04412 0.00001 -0.00002 0.00003 0.00001 2.04414 R17 2.04147 0.00001 -0.00003 0.00004 0.00001 2.04148 R18 2.92477 -0.00001 -0.00003 0.00001 -0.00002 2.92475 R19 2.05585 0.00001 -0.00001 0.00002 0.00001 2.05586 R20 2.06504 0.00001 -0.00004 0.00005 0.00001 2.06505 R21 2.95428 0.00002 -0.00006 0.00000 -0.00005 2.95423 R22 2.79078 -0.00000 -0.00007 0.00005 -0.00002 2.79076 R23 2.64204 0.00003 -0.00004 0.00006 0.00002 2.64206 R24 2.63718 -0.00003 0.00007 -0.00005 0.00001 2.63719 R25 2.62035 0.00000 0.00000 -0.00000 -0.00000 2.62035 R26 2.04778 0.00001 -0.00001 0.00002 0.00002 2.04779 R27 2.63889 -0.00004 0.00007 -0.00011 -0.00005 2.63884 R28 2.61297 -0.00000 0.00001 0.00004 0.00005 2.61302 R29 2.05965 0.00001 -0.00001 0.00002 0.00001 2.05966 R30 2.58535 0.00005 -0.00005 0.00011 0.00006 2.58541 R31 2.61182 0.00002 -0.00001 0.00002 0.00001 2.61183 R32 2.05089 0.00001 0.00000 0.00001 0.00002 2.05090 R33 2.65225 0.00002 -0.00001 0.00008 0.00006 2.65231 R34 2.04413 0.00001 -0.00001 0.00002 0.00001 2.04414 R35 2.77930 -0.00002 0.00003 -0.00007 -0.00004 2.77926 R36 2.64734 -0.00001 0.00002 -0.00003 -0.00001 2.64733 R37 2.64863 -0.00001 0.00000 -0.00003 -0.00003 2.64861 R38 2.61832 -0.00000 0.00002 -0.00000 0.00002 2.61834 R39 2.04955 0.00001 -0.00004 0.00004 0.00000 2.04955 R40 2.64716 -0.00001 0.00000 -0.00002 -0.00002 2.64714 R41 2.04913 0.00001 -0.00002 0.00002 0.00000 2.04913 R42 2.64847 -0.00001 0.00002 -0.00003 -0.00001 2.64846 R43 2.70165 0.00002 -0.00004 0.00007 0.00003 2.70168 R44 2.61660 0.00001 -0.00000 0.00003 0.00002 2.61662 R45 2.04945 0.00001 -0.00002 0.00002 -0.00000 2.04945 R46 2.04876 0.00000 -0.00001 0.00002 0.00001 2.04876 A1 1.55445 0.00000 0.00001 0.00001 0.00002 1.55446 A2 1.90567 -0.00000 0.00007 -0.00006 0.00001 1.90568 A3 1.78726 0.00000 -0.00009 0.00012 0.00003 1.78729 A4 1.78554 -0.00001 -0.00006 0.00009 0.00003 1.78558 A5 1.91602 0.00001 0.00002 -0.00002 0.00001 1.91603 A6 2.11226 0.00000 -0.00001 0.00006 0.00005 2.11231 A7 2.25412 -0.00001 -0.00001 -0.00004 -0.00006 2.25406 A8 1.95736 -0.00000 0.00002 -0.00003 -0.00000 1.95735 A9 2.01062 0.00000 0.00009 -0.00013 -0.00005 2.01058 A10 2.15133 -0.00000 -0.00005 0.00006 0.00001 2.15134 A11 2.12121 -0.00000 -0.00003 0.00007 0.00004 2.12124 A12 1.92531 -0.00001 0.00004 -0.00007 -0.00002 1.92529 A13 2.21676 -0.00000 0.00005 -0.00002 0.00003 2.21679 A14 2.14111 0.00002 -0.00010 0.00009 -0.00000 2.14110 A15 1.95512 -0.00000 0.00002 -0.00005 -0.00003 1.95509 A16 1.87852 0.00000 -0.00004 0.00002 -0.00002 1.87851 A17 1.90946 -0.00001 0.00005 -0.00009 -0.00004 1.90942 A18 1.92200 -0.00000 0.00010 -0.00004 0.00005 1.92205 A19 1.88445 0.00001 -0.00002 0.00007 0.00005 1.88450 A20 1.91428 0.00000 -0.00011 0.00010 -0.00002 1.91426 A21 1.83720 -0.00001 0.00000 0.00001 0.00001 1.83721 A22 1.95478 -0.00000 0.00018 -0.00018 -0.00000 1.95477 A23 1.95680 0.00003 -0.00029 0.00040 0.00011 1.95691 A24 1.93326 0.00000 0.00007 -0.00005 0.00001 1.93327 A25 1.93961 -0.00000 0.00001 -0.00002 -0.00001 1.93960 A26 1.84446 -0.00002 0.00003 -0.00015 -0.00012 1.84434 A27 2.09317 0.00001 0.00013 -0.00010 0.00003 2.09320 A28 2.12652 -0.00001 -0.00005 0.00007 0.00002 2.12654 A29 2.06209 0.00001 -0.00008 0.00003 -0.00004 2.06204 A30 2.07455 -0.00002 0.00010 -0.00011 -0.00000 2.07455 A31 2.13778 0.00002 -0.00000 0.00010 0.00010 2.13788 A32 2.06922 -0.00001 -0.00009 0.00000 -0.00009 2.06913 A33 2.06457 0.00000 -0.00004 0.00003 -0.00001 2.06456 A34 2.09024 -0.00002 0.00011 -0.00010 0.00001 2.09025 A35 2.12705 0.00002 -0.00008 0.00009 0.00001 2.12706 A36 2.07404 0.00001 -0.00001 0.00008 0.00007 2.07411 A37 2.06321 0.00000 -0.00005 0.00000 -0.00005 2.06316 A38 2.14441 -0.00001 0.00006 -0.00009 -0.00003 2.14438 A39 2.08195 -0.00001 0.00003 -0.00016 -0.00013 2.08182 A40 2.04927 -0.00001 -0.00002 -0.00003 -0.00005 2.04923 A41 2.09096 0.00001 0.00002 -0.00006 -0.00004 2.09092 A42 2.14228 -0.00000 0.00000 0.00009 0.00009 2.14237 A43 2.22865 0.00003 -0.00003 0.00012 0.00008 2.22873 A44 2.04251 -0.00001 0.00001 -0.00003 -0.00001 2.04250 A45 2.01199 -0.00002 0.00002 -0.00009 -0.00007 2.01192 A46 1.96752 0.00000 -0.00001 0.00002 0.00001 1.96753 A47 2.19018 0.00002 -0.00003 0.00008 0.00005 2.19024 A48 2.12417 -0.00003 0.00004 -0.00010 -0.00006 2.12412 A49 1.94906 -0.00001 0.00005 -0.00004 0.00001 1.94908 A50 2.09974 0.00000 -0.00007 0.00002 -0.00006 2.09968 A51 2.23435 0.00001 0.00002 0.00002 0.00004 2.23440 A52 1.99635 0.00000 -0.00007 0.00004 -0.00004 1.99631 A53 2.09884 -0.00002 0.00003 -0.00005 -0.00002 2.09882 A54 2.18795 0.00001 0.00004 0.00002 0.00006 2.18801 A55 2.12225 0.00000 -0.00001 0.00001 -0.00000 2.12225 A56 2.08009 0.00000 0.00000 -0.00000 -0.00000 2.08009 A57 2.08084 -0.00000 0.00001 -0.00000 0.00000 2.08084 A58 2.10484 0.00000 -0.00000 -0.00000 -0.00001 2.10483 A59 2.10873 -0.00000 0.00004 -0.00002 0.00002 2.10875 A60 2.06961 0.00000 -0.00004 0.00002 -0.00001 2.06959 A61 2.08920 0.00001 -0.00003 0.00003 0.00000 2.08921 A62 2.09968 -0.00000 -0.00002 0.00001 -0.00001 2.09968 A63 2.09430 -0.00001 0.00004 -0.00004 0.00000 2.09430 A64 2.09726 -0.00001 0.00005 -0.00004 0.00000 2.09726 A65 2.09207 0.00001 -0.00003 0.00003 0.00001 2.09208 A66 2.09385 0.00000 -0.00002 0.00001 -0.00001 2.09385 A67 2.08849 0.00001 -0.00004 0.00003 -0.00001 2.08849 A68 2.09386 -0.00001 0.00005 -0.00004 0.00000 2.09386 A69 2.10083 0.00000 -0.00001 0.00001 0.00000 2.10083 A70 2.10573 -0.00000 0.00002 -0.00001 0.00000 2.10574 A71 2.07876 0.00000 0.00003 -0.00001 0.00002 2.07878 A72 2.09869 0.00000 -0.00004 0.00002 -0.00002 2.09867 A73 3.14142 0.00000 -0.00013 0.00012 -0.00001 3.14141 A74 3.14038 0.00006 0.00044 0.00079 0.00122 3.14161 D1 -0.00571 -0.00001 0.00015 -0.00037 -0.00022 -0.00594 D2 3.08140 -0.00000 0.00018 -0.00016 0.00002 3.08142 D3 0.00027 0.00001 -0.00019 0.00049 0.00030 0.00057 D4 3.13406 0.00000 0.00005 0.00013 0.00018 3.13424 D5 -2.86607 0.00000 0.00126 -0.00029 0.00098 -2.86509 D6 -0.76396 0.00000 0.00144 -0.00045 0.00099 -0.76296 D7 1.30616 -0.00001 0.00141 -0.00049 0.00092 1.30708 D8 0.00219 0.00001 -0.00011 0.00038 0.00027 0.00246 D9 3.13660 -0.00000 0.00005 -0.00010 -0.00005 3.13655 D10 -0.00514 -0.00001 0.00007 -0.00023 -0.00015 -0.00529 D11 3.13762 -0.00001 0.00015 -0.00024 -0.00009 3.13753 D12 -0.00474 0.00001 -0.00004 0.00019 0.00015 -0.00459 D13 -3.10735 0.00001 0.00004 0.00015 0.00019 -3.10715 D14 0.00156 -0.00001 0.00009 -0.00036 -0.00026 0.00130 D15 -3.13298 0.00000 -0.00006 0.00011 0.00005 -3.13293 D16 0.00656 -0.00000 -0.00003 0.00003 0.00001 0.00656 D17 -3.13614 -0.00000 -0.00010 0.00004 -0.00005 -3.13620 D18 3.10506 0.00000 -0.00011 0.00007 -0.00004 3.10502 D19 -0.03764 0.00000 -0.00018 0.00009 -0.00010 -0.03774 D20 1.78194 -0.00000 0.00001 -0.00000 0.00001 1.78194 D21 -0.33328 0.00000 -0.00009 0.00007 -0.00002 -0.33331 D22 -2.41226 0.00000 0.00003 -0.00001 0.00002 -2.41224 D23 -1.31234 -0.00000 0.00010 -0.00005 0.00006 -1.31228 D24 2.85563 0.00000 0.00000 0.00002 0.00003 2.85565 D25 0.77665 -0.00000 0.00013 -0.00005 0.00007 0.77672 D26 0.00977 0.00000 -0.00006 0.00014 0.00008 0.00985 D27 -3.07969 -0.00000 -0.00009 -0.00007 -0.00016 -3.07985 D28 -0.00973 0.00000 -0.00009 0.00025 0.00016 -0.00957 D29 -3.14082 0.00000 -0.00005 0.00005 -0.00000 -3.14082 D30 1.14727 -0.00002 0.00012 -0.00011 0.00001 1.14727 D31 -0.96895 -0.00001 -0.00014 0.00013 -0.00000 -0.96895 D32 -3.01374 0.00002 -0.00022 0.00037 0.00014 -3.01360 D33 -3.04597 -0.00002 0.00014 -0.00014 -0.00000 -3.04597 D34 1.12100 -0.00001 -0.00011 0.00010 -0.00001 1.12099 D35 -0.92380 0.00002 -0.00020 0.00033 0.00013 -0.92366 D36 -0.95631 -0.00001 0.00005 -0.00001 0.00004 -0.95627 D37 -3.07253 -0.00000 -0.00020 0.00023 0.00003 -3.07250 D38 1.16586 0.00003 -0.00029 0.00047 0.00018 1.16604 D39 -0.04509 0.00001 0.00021 0.00012 0.00033 -0.04476 D40 -3.12860 0.00001 0.00014 0.00006 0.00020 -3.12840 D41 2.00020 0.00000 0.00037 -0.00002 0.00035 2.00054 D42 -1.08331 0.00000 0.00030 -0.00008 0.00021 -1.08310 D43 -2.18059 -0.00001 0.00043 -0.00016 0.00027 -2.18032 D44 1.01909 -0.00001 0.00036 -0.00023 0.00014 1.01922 D45 0.09948 -0.00000 -0.00045 -0.00015 -0.00060 0.09887 D46 -3.03336 0.00000 -0.00041 -0.00004 -0.00044 -3.03381 D47 -1.95126 -0.00001 -0.00027 -0.00041 -0.00068 -1.95194 D48 1.19909 -0.00001 -0.00023 -0.00029 -0.00052 1.19856 D49 2.23368 -0.00000 -0.00038 -0.00024 -0.00062 2.23306 D50 -0.89916 0.00000 -0.00033 -0.00013 -0.00046 -0.89962 D51 -3.10834 0.00000 -0.00025 0.00011 -0.00014 -3.10847 D52 -0.02909 -0.00000 0.00002 -0.00008 -0.00006 -0.02915 D53 -0.02270 0.00000 -0.00018 0.00017 -0.00001 -0.02271 D54 3.05654 -0.00000 0.00008 -0.00001 0.00007 3.05661 D55 0.05652 0.00000 0.00051 -0.00032 0.00020 0.05671 D56 -3.12458 -0.00000 0.00049 -0.00025 0.00025 -3.12434 D57 -3.02799 0.00000 0.00044 -0.00037 0.00006 -3.02792 D58 0.07410 -0.00000 0.00042 -0.00030 0.00011 0.07421 D59 3.13900 -0.00000 0.00008 -0.00030 -0.00021 3.13879 D60 -0.05796 0.00000 -0.00018 0.00011 -0.00007 -0.05803 D61 0.05728 -0.00000 -0.00017 -0.00012 -0.00029 0.05699 D62 -3.13967 0.00000 -0.00044 0.00028 -0.00015 -3.13983 D63 -3.10810 0.00000 0.00005 0.00015 0.00020 -3.10790 D64 0.09102 0.00000 0.00008 0.00016 0.00024 0.09127 D65 0.08965 -0.00000 0.00033 -0.00027 0.00006 0.08971 D66 -2.99441 -0.00000 0.00036 -0.00026 0.00010 -2.99431 D67 -0.03855 0.00000 -0.00010 0.00014 0.00004 -0.03851 D68 3.04268 0.00000 -0.00014 0.00014 -0.00000 3.04267 D69 3.05819 -0.00000 -0.00030 0.00022 -0.00008 3.05811 D70 -0.04298 0.00000 -0.00028 0.00014 -0.00013 -0.04312 D71 0.08173 0.00000 -0.00013 0.00014 0.00001 0.08174 D72 -3.11893 0.00001 -0.00009 0.00037 0.00028 -3.11865 D73 -3.06848 0.00000 -0.00017 0.00002 -0.00015 -3.06863 D74 0.01404 0.00001 -0.00013 0.00025 0.00012 0.01416 D75 0.00529 -0.00001 0.00020 -0.00053 -0.00033 0.00496 D76 3.13576 -0.00001 0.00016 -0.00033 -0.00016 3.13560 D77 -3.12774 -0.00000 -0.00006 -0.00014 -0.00020 -3.12795 D78 0.00272 0.00000 -0.00009 0.00006 -0.00003 0.00269 D79 -3.06905 -0.00001 -0.00105 -0.00033 -0.00137 -3.07042 D80 0.07248 -0.00001 -0.00105 -0.00028 -0.00133 0.07115 D81 0.08428 -0.00001 -0.00101 -0.00055 -0.00156 0.08272 D82 -3.05738 -0.00001 -0.00101 -0.00050 -0.00151 -3.05889 D83 -3.13870 0.00000 -0.00003 0.00002 -0.00001 -3.13871 D84 0.00904 -0.00000 -0.00011 -0.00001 -0.00012 0.00892 D85 0.00296 -0.00000 -0.00003 -0.00003 -0.00005 0.00291 D86 -3.13248 -0.00000 -0.00011 -0.00006 -0.00017 -3.13265 D87 3.13901 -0.00000 0.00002 -0.00002 0.00000 3.13901 D88 -0.00129 -0.00000 0.00003 -0.00003 0.00000 -0.00129 D89 -0.00265 0.00000 0.00002 0.00003 0.00005 -0.00260 D90 3.14024 0.00000 0.00003 0.00002 0.00005 3.14028 D91 -0.00109 0.00000 0.00002 0.00002 0.00004 -0.00106 D92 -3.14068 -0.00000 -0.00002 -0.00000 -0.00002 -3.14070 D93 3.13448 0.00000 0.00010 0.00005 0.00015 3.13463 D94 -0.00511 0.00000 0.00006 0.00003 0.00009 -0.00501 D95 -0.00111 -0.00000 -0.00001 -0.00001 -0.00002 -0.00113 D96 3.14124 -0.00000 -0.00003 -0.00004 -0.00007 3.14117 D97 3.13848 0.00000 0.00003 0.00001 0.00004 3.13853 D98 -0.00236 -0.00000 0.00001 -0.00002 -0.00001 -0.00237 D99 0.00141 0.00000 0.00000 0.00001 0.00001 0.00143 D100 -3.14099 0.00000 0.00001 -0.00002 -0.00000 -3.14099 D101 -3.14093 0.00000 0.00002 0.00004 0.00007 -3.14087 D102 -0.00015 0.00000 0.00003 0.00002 0.00005 -0.00010 D103 0.00048 -0.00000 -0.00001 -0.00002 -0.00003 0.00045 D104 3.14077 -0.00000 -0.00002 -0.00001 -0.00003 3.14074 D105 -3.14029 0.00000 -0.00002 0.00000 -0.00002 -3.14031 D106 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007417 0.000006 NO RMS Displacement 0.001286 0.000004 NO Predicted change in Energy=-1.520584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189786 5.354692 7.720919 2 9 0 -0.346066 7.422118 1.473136 3 9 0 2.964322 10.152176 4.813089 4 8 0 2.731639 5.925255 5.047283 5 1 0 1.785861 5.737082 4.983683 6 7 0 5.151522 6.087844 1.623835 7 7 0 4.907923 8.148529 2.522935 8 7 0 4.747650 7.195918 3.466634 9 7 0 1.884908 7.725123 8.746976 10 7 0 -0.104817 9.151723 15.942027 11 6 0 5.148259 7.433791 1.439718 12 6 0 4.891167 5.977427 2.912890 13 6 0 4.419970 7.544419 4.825030 14 6 0 2.921290 7.316480 5.137153 15 6 0 2.019595 8.096955 4.126338 16 6 0 1.198421 7.395563 3.238386 17 6 0 0.437694 8.108913 2.324515 18 6 0 0.417538 9.505128 2.312390 19 6 0 1.260065 10.191756 3.167189 20 6 0 2.054844 9.488782 4.030882 21 6 0 2.569842 7.840583 6.472351 22 6 0 2.206618 7.119938 7.594401 23 6 0 1.755010 5.502536 9.341117 24 6 0 1.638364 6.847256 9.725888 25 6 0 1.267088 7.319344 11.068388 26 6 0 1.085034 6.429554 12.135004 27 6 0 0.731915 6.896698 13.390740 28 6 0 0.556588 8.271254 13.595953 29 6 0 0.738779 9.170353 12.536406 30 6 0 1.091284 8.692817 11.285416 31 6 0 0.191723 8.757066 14.890096 32 1 0 5.334478 7.902137 0.482602 33 1 0 4.798988 5.063700 3.481810 34 1 0 1.175362 6.312902 3.198354 35 1 0 -0.303755 10.004394 1.665545 36 1 0 2.587500 8.918263 6.599442 37 1 0 1.594641 4.620139 9.945901 38 1 0 1.222443 5.362458 11.998145 39 1 0 0.593030 6.203760 14.213159 40 1 0 0.602763 10.233961 12.698953 41 1 0 1.233858 9.379812 10.458912 42 1 0 4.676920 8.591894 4.967617 43 1 0 5.004959 6.925505 5.509791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.052629 0.000000 3 F 5.663147 5.437570 0.000000 4 O 2.787019 4.948474 4.239793 0.000000 5 H 2.793177 4.439414 4.572847 0.966411 0.000000 6 N 6.817905 5.659194 5.610168 4.195505 4.768573 7 N 6.497140 5.406861 3.610678 4.006431 4.649476 8 N 5.294499 5.474591 3.705761 2.859604 3.633433 9 N 2.600901 7.614316 4.746703 4.200501 4.257287 10 N 9.341801 14.573899 11.587656 11.711149 11.632701 11 C 7.247668 5.494439 4.851683 4.596765 5.171482 12 C 5.549991 5.620376 4.975140 3.036761 3.740170 13 C 4.260845 5.827971 2.986545 2.349798 3.198463 14 C 3.325591 4.910376 2.854477 1.406965 1.951218 15 C 4.524376 3.618181 2.363910 2.464027 2.521640 16 C 5.024047 2.345688 3.632769 2.790102 2.478246 17 C 6.306879 1.345665 4.092892 4.176603 3.809765 18 C 7.044087 2.371997 3.627434 5.064602 4.817290 19 C 6.708056 3.622205 2.369608 4.889101 4.839445 20 C 5.543039 4.071551 1.370799 3.766941 3.880133 21 C 2.807671 5.802567 2.872669 2.392798 2.693600 22 C 1.769853 6.639081 4.183812 2.861944 2.984154 23 C 1.684022 8.366865 6.601866 4.423744 4.363851 24 C 2.559631 8.507429 6.067640 4.892309 4.872653 25 C 3.989583 9.730451 7.073493 6.351543 6.308432 26 C 4.675463 10.803178 8.426154 7.293930 7.218869 27 C 6.053928 11.977788 9.442345 8.634575 8.551850 28 C 6.759415 12.185996 9.299127 9.127668 9.061145 29 C 6.312971 11.252962 8.097323 8.401733 8.362258 30 C 5.005539 9.998074 6.894129 7.018865 6.995044 31 C 8.183246 13.493929 10.544179 10.552313 10.478483 32 H 8.292876 5.786204 5.425259 5.614191 6.126979 33 H 4.986247 6.005704 5.570537 2.732565 3.433365 34 H 4.732950 2.553719 4.532964 2.447612 1.972733 35 H 8.031502 2.589780 4.539735 6.106483 5.795384 36 H 3.756984 6.092887 2.203541 3.374622 3.656941 37 H 2.417501 9.132643 7.669760 5.195436 5.089965 38 H 4.385256 10.838737 8.809119 7.135047 7.047018 39 H 6.739416 12.832555 10.467776 9.416183 9.317933 40 H 7.148897 11.611447 8.232284 9.035769 9.008165 41 H 4.961047 9.331285 5.955365 6.592650 6.599418 42 H 4.924021 6.229780 2.321928 3.301731 4.063057 43 H 3.909187 6.721211 3.880850 2.526341 3.471561 6 7 8 9 10 6 N 0.000000 7 N 2.261447 0.000000 8 N 2.187887 1.350453 0.000000 9 N 8.005660 6.932286 6.029707 0.000000 10 N 15.557219 14.359874 13.528009 7.600193 0.000000 11 C 1.358485 1.319837 2.079773 8.008143 15.519763 12 C 1.319712 2.205908 1.346087 6.791804 14.310640 13 C 3.592274 2.429545 1.440162 4.673420 12.109696 14 C 4.338996 3.387204 2.478056 3.777817 11.369728 15 C 4.484197 3.303937 2.947773 4.637531 12.051396 16 C 4.465861 3.852173 3.562160 5.560974 12.890500 17 C 5.176471 4.474805 4.551232 6.594674 13.668152 18 C 5.878992 4.695556 5.041290 6.835605 13.644220 19 C 5.862378 4.230450 4.607381 6.132596 12.889571 20 C 5.191307 3.494315 3.581453 5.037948 12.110042 21 C 5.765872 4.599929 3.767331 2.378315 9.927116 22 C 6.736864 5.837364 4.847791 1.340961 8.896839 23 C 8.451942 7.964280 6.806834 2.304294 7.768367 24 C 8.863535 8.016599 6.997677 1.337798 6.854898 25 C 10.286156 9.325663 8.361591 2.436249 5.384430 26 C 11.275539 10.486240 9.441542 3.714435 4.829013 27 C 12.595525 11.709626 10.709975 4.855948 3.506325 28 C 13.008164 11.897937 11.014738 5.057200 2.591668 29 C 12.167924 10.894746 10.110896 4.214508 3.508597 30 C 10.798962 9.573090 8.760312 2.830185 4.829625 31 C 14.412427 13.249888 12.397143 6.455208 1.162001 32 H 2.151173 2.098956 3.122108 8.957162 16.435973 33 H 2.150633 3.232256 2.132890 6.580046 14.000579 34 H 4.282478 4.213992 3.689571 5.769318 13.118648 35 H 6.715739 5.598298 6.053771 7.754482 14.303305 36 H 6.272332 4.753395 4.176986 2.555215 9.725583 37 H 9.168552 8.861591 7.652255 3.341047 7.705642 38 H 11.117111 10.541563 9.411447 4.073223 5.627997 39 H 13.389712 12.611969 11.564301 5.819162 3.488045 40 H 12.670428 11.244322 10.566244 4.853482 3.491337 41 H 10.209982 8.831452 8.124536 2.468316 5.648772 42 H 4.204331 2.495277 2.051025 4.778093 11.983992 43 H 3.977916 3.229011 2.076975 4.566560 11.827823 11 12 13 14 15 11 C 0.000000 12 C 2.087421 0.000000 13 C 3.464531 2.516698 0.000000 14 C 4.317890 3.258961 1.547714 0.000000 15 C 4.176871 3.769719 2.560326 1.563312 0.000000 16 C 4.340264 3.969059 3.594158 2.565122 1.398118 17 C 4.840255 4.972206 4.736005 3.834988 2.397731 18 C 5.237529 5.728755 5.116366 4.363284 2.799990 19 C 5.070362 5.568674 4.443177 3.861041 2.425910 20 C 4.528391 4.650187 3.163074 2.587172 1.395541 21 C 5.669313 4.640007 2.494866 1.476805 2.423278 22 C 6.828753 5.516219 3.570508 2.566603 3.607908 23 C 8.813398 7.168201 5.627286 4.724819 5.830518 24 C 9.017981 7.599623 5.678184 4.787751 5.749961 25 C 10.382093 9.024790 6.997917 6.157592 7.025881 26 C 11.485095 9.986914 8.111747 7.288922 8.233612 27 C 12.752235 11.310605 9.348406 8.549344 9.430159 28 C 13.021476 11.754916 9.611613 8.834857 9.583547 29 C 12.066301 10.956695 8.698284 7.934049 8.574492 30 C 10.722963 9.587056 7.357687 6.560820 7.243563 31 C 14.395519 13.163003 10.984268 10.229649 10.937795 32 H 1.081710 3.131666 4.452074 5.275540 4.929830 33 H 3.147929 1.080307 2.846377 3.367629 4.164262 34 H 4.486992 3.741823 3.832778 2.795420 2.180992 35 H 6.031869 6.690257 6.192527 5.447739 3.884814 36 H 5.948436 5.248435 2.897228 2.194405 2.667078 37 H 9.638463 7.884958 6.538900 5.670477 6.792360 38 H 11.453507 9.817310 8.150994 7.333314 8.371276 39 H 13.617043 12.092200 10.226427 9.435720 10.361623 40 H 12.460853 11.501110 9.154418 8.430189 8.947845 41 H 10.022743 9.049562 6.727600 5.951964 6.508809 42 H 3.742918 3.332153 1.087914 2.176616 2.830918 43 H 4.104191 2.766893 1.092779 2.152532 3.492655 16 17 18 19 20 16 C 0.000000 17 C 1.386627 0.000000 18 C 2.432594 1.396413 0.000000 19 C 2.797778 2.392619 1.382748 0.000000 20 C 2.396471 2.725967 2.373658 1.368141 0.000000 21 C 3.540815 4.671466 4.970755 4.262350 2.990410 22 C 4.479653 5.646137 6.065442 5.471036 4.281720 23 C 6.413787 7.600080 8.198328 7.768600 6.646703 24 C 6.525478 7.603532 7.969609 7.371928 6.291599 25 C 7.830673 8.818538 9.064595 8.407124 7.406316 26 C 8.949627 9.974216 10.314478 9.726587 8.716433 27 C 10.175303 11.136309 11.385631 10.754411 9.801837 28 C 10.414316 11.273234 11.351678 10.627433 9.757958 29 C 9.477041 10.271320 10.234538 9.439133 8.612628 30 C 8.151627 9.003658 9.034876 8.257173 7.361404 31 C 11.774102 12.584690 12.601956 11.858594 11.042154 32 H 4.995792 5.235828 5.485801 5.389824 5.085640 33 H 4.296617 5.443669 6.347513 6.238582 5.235757 34 H 1.083646 2.129179 3.398461 3.879903 3.398941 35 H 3.396522 2.139354 1.089925 2.176137 3.379891 36 H 3.942696 4.853010 4.840657 3.894127 2.684533 37 H 7.269850 8.461418 9.138883 8.780990 7.674824 38 H 8.992634 10.086524 10.565200 10.065253 9.010922 39 H 11.055882 12.041328 12.351443 11.762759 10.798474 40 H 9.895132 10.591130 10.413751 9.554494 8.820391 41 H 7.488290 8.271485 8.188278 7.336836 6.481162 42 H 4.064653 5.018993 5.101624 4.180430 2.925263 43 H 4.457574 5.692657 6.158106 5.493670 4.178605 21 22 23 24 25 21 C 0.000000 22 C 1.382120 0.000000 23 C 3.789490 2.423006 0.000000 24 C 3.527017 2.222725 1.403541 0.000000 25 C 4.805456 3.604312 2.553884 1.470721 0.000000 26 C 6.021735 4.727754 3.018946 2.506888 1.400907 27 C 7.220319 5.985160 4.403392 3.775611 2.420405 28 C 7.415145 6.329831 5.215904 4.263264 2.792764 29 C 6.472545 5.548168 4.969455 3.755668 2.420831 30 C 5.106665 4.164314 3.794566 2.477402 1.401584 31 C 8.795102 7.743847 6.620197 5.692907 4.222430 32 H 6.597280 7.808523 9.851090 10.010613 11.355271 33 H 4.650109 5.278437 6.617391 7.222127 8.667088 34 H 3.872653 4.586940 6.223039 6.565714 7.934656 35 H 6.003750 7.055026 9.133435 8.871780 9.904064 36 H 1.085292 2.090213 4.458365 3.868410 4.926612 37 H 4.836096 3.486124 1.081714 2.238384 2.941594 38 H 6.204110 4.842551 2.713494 2.746045 2.166990 39 H 8.155187 6.873937 5.057540 4.652140 3.404184 40 H 6.954727 6.190795 5.915161 4.623998 3.405152 41 H 4.477359 3.776072 4.068702 2.667356 2.148975 42 H 2.696010 3.894745 6.099934 5.909122 7.103924 43 H 2.773749 3.494869 5.221692 5.395883 6.710051 26 27 28 29 30 26 C 0.000000 27 C 1.385565 0.000000 28 C 2.409458 1.400806 0.000000 29 C 2.791593 2.428877 1.401504 0.000000 30 C 2.417478 2.790624 2.408775 1.384657 0.000000 31 C 3.715623 2.449662 1.429666 2.451517 3.715785 32 H 12.490186 13.740980 13.961535 12.962369 11.633171 33 H 9.515081 10.866824 11.427259 10.739441 9.370903 34 H 8.937867 10.218718 10.598494 9.775215 8.430399 35 H 11.149788 12.174177 12.086298 10.952539 9.808582 36 H 6.252481 7.324729 7.313986 6.223251 4.924209 37 H 2.885455 4.218285 5.266030 5.305436 4.316755 38 H 1.084577 2.129280 3.384886 3.876044 3.408296 39 H 2.147505 1.084354 2.157963 3.410779 3.874964 40 H 3.876098 3.410656 2.158462 1.084521 2.147525 41 H 3.396388 3.874716 3.395383 2.145917 1.084158 42 H 8.303540 9.454404 9.567033 8.551616 7.265091 43 H 7.713963 8.964881 9.326578 8.521323 7.197088 31 32 33 34 35 31 C 0.000000 32 H 15.321708 0.000000 33 H 12.845888 4.163979 0.000000 34 H 11.984920 5.215288 3.843373 0.000000 35 H 13.292482 6.132578 7.331252 4.261971 0.000000 36 H 8.631378 6.781898 5.428441 4.511035 5.820856 37 H 6.597530 10.691675 7.228351 6.969263 10.057753 38 H 4.577022 12.488656 9.241693 8.851094 11.429762 39 H 2.671828 14.625116 11.582386 11.030727 13.141220 40 H 2.674188 13.306606 11.370824 10.293879 11.072965 41 H 4.594481 10.886936 8.945330 7.881944 8.948612 42 H 10.890356 4.585140 3.830232 4.537070 6.140518 43 H 10.701027 5.131766 2.760698 4.514846 7.241562 36 37 38 39 40 36 H 0.000000 37 H 5.537005 0.000000 38 H 6.607051 2.213882 0.000000 39 H 8.325571 4.660533 2.451579 0.000000 40 H 6.547845 6.330727 4.960512 4.305280 0.000000 41 H 4.115930 4.800815 4.302151 4.959066 2.479040 42 H 2.671151 7.075209 8.472956 10.385633 8.892058 43 H 3.317007 6.051781 7.671328 9.784408 9.055896 41 42 43 41 H 0.000000 42 H 6.529150 0.000000 43 H 6.688693 1.782810 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169365 0.0584931 0.0553765 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5141752431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.001190 -0.000818 0.000554 Rot= 1.000000 0.000015 -0.000006 -0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2839. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2653 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2839. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2900 228. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987731 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017323 0.000017158 -0.000022788 2 9 -0.000008142 0.000007728 0.000000954 3 9 -0.000007642 -0.000008906 -0.000002971 4 8 0.000048589 0.000066887 -0.000014573 5 1 -0.000039367 -0.000008177 0.000010255 6 7 -0.000014478 0.000006678 -0.000004737 7 7 -0.000016961 0.000021799 0.000019778 8 7 0.000002595 0.000017372 -0.000023647 9 7 -0.000014440 0.000002239 0.000017728 10 7 -0.000001114 -0.000006659 -0.000023152 11 6 0.000008874 -0.000043654 0.000026545 12 6 0.000011789 0.000003337 -0.000001952 13 6 -0.000000543 0.000020841 -0.000012498 14 6 0.000024446 -0.000127754 0.000034205 15 6 -0.000025219 0.000081589 -0.000007634 16 6 -0.000016952 -0.000033719 0.000001210 17 6 0.000019890 0.000017142 0.000016460 18 6 -0.000000995 -0.000023096 -0.000003675 19 6 -0.000025717 0.000002190 -0.000035725 20 6 0.000026513 -0.000025718 0.000042570 21 6 0.000001376 0.000032902 -0.000028851 22 6 -0.000013039 -0.000027427 0.000000797 23 6 -0.000008066 -0.000009006 0.000031885 24 6 0.000004600 0.000010282 -0.000019678 25 6 0.000009181 -0.000003863 -0.000005899 26 6 -0.000009449 0.000017115 0.000013783 27 6 0.000007513 0.000002803 -0.000025704 28 6 -0.000005521 0.000004458 -0.000008442 29 6 0.000002622 -0.000022298 -0.000000347 30 6 0.000006864 0.000006019 0.000004965 31 6 0.000011264 0.000011643 0.000039950 32 1 -0.000002287 0.000001098 -0.000000467 33 1 -0.000002100 -0.000011315 -0.000009592 34 1 -0.000003076 -0.000000972 -0.000018059 35 1 -0.000000967 0.000008710 0.000001480 36 1 0.000008125 0.000002176 0.000003953 37 1 0.000004738 -0.000002796 0.000000757 38 1 -0.000001028 -0.000007604 -0.000002594 39 1 0.000000763 -0.000002416 0.000007629 40 1 -0.000000146 0.000006263 0.000003833 41 1 0.000001902 -0.000000100 -0.000002218 42 1 -0.000005709 0.000008403 -0.000001522 43 1 0.000003990 -0.000011352 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127754 RMS 0.000021610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059284 RMS 0.000010310 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.35D-07 DEPred=-1.52D-07 R= 8.90D-01 Trust test= 8.90D-01 RLast= 4.06D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00247 0.00866 0.01159 0.01199 Eigenvalues --- 0.01331 0.01482 0.01570 0.01723 0.01773 Eigenvalues --- 0.01796 0.01833 0.02020 0.02043 0.02074 Eigenvalues --- 0.02075 0.02083 0.02138 0.02144 0.02178 Eigenvalues --- 0.02181 0.02184 0.02208 0.02215 0.02237 Eigenvalues --- 0.02254 0.02293 0.02337 0.02368 0.02382 Eigenvalues --- 0.02506 0.02516 0.02555 0.03376 0.04493 Eigenvalues --- 0.05508 0.05938 0.06602 0.06997 0.07512 Eigenvalues --- 0.07960 0.08449 0.09414 0.12144 0.12984 Eigenvalues --- 0.15735 0.15893 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16052 0.16226 Eigenvalues --- 0.16361 0.17626 0.20629 0.22039 0.22175 Eigenvalues --- 0.22938 0.23144 0.23564 0.23685 0.23723 Eigenvalues --- 0.23856 0.24148 0.24419 0.24902 0.24981 Eigenvalues --- 0.25015 0.25199 0.25252 0.25859 0.25909 Eigenvalues --- 0.27522 0.28070 0.31596 0.32857 0.34361 Eigenvalues --- 0.34469 0.34940 0.35087 0.35228 0.35320 Eigenvalues --- 0.35371 0.35443 0.35513 0.35530 0.35703 Eigenvalues --- 0.35795 0.35894 0.36235 0.36707 0.38470 Eigenvalues --- 0.40011 0.41080 0.41744 0.42137 0.42470 Eigenvalues --- 0.43717 0.44498 0.44793 0.45600 0.45832 Eigenvalues --- 0.46680 0.46774 0.47079 0.47241 0.48611 Eigenvalues --- 0.49393 0.49828 0.51767 0.52349 0.52508 Eigenvalues --- 0.53994 0.54231 0.54869 0.55841 0.57373 Eigenvalues --- 0.60630 0.68611 1.27009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.29206608D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57453 -0.18222 -0.24158 -0.18915 -0.01435 RFO-DIIS coefs: 0.04898 0.00175 -0.00374 0.00578 Iteration 1 RMS(Cart)= 0.00201186 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34454 -0.00001 -0.00015 0.00003 -0.00012 3.34442 R2 3.18234 0.00003 -0.00017 0.00013 -0.00005 3.18229 R3 2.54294 -0.00000 0.00007 -0.00004 0.00003 2.54297 R4 2.59044 -0.00001 -0.00000 -0.00004 -0.00005 2.59039 R5 1.82625 0.00004 -0.00005 0.00007 0.00002 1.82627 R6 2.65878 -0.00006 -0.00006 -0.00004 -0.00010 2.65868 R7 2.56717 -0.00002 0.00001 -0.00003 -0.00002 2.56715 R8 2.49389 -0.00002 0.00011 -0.00007 0.00004 2.49394 R9 2.55199 -0.00002 0.00004 -0.00005 -0.00001 2.55198 R10 2.49413 0.00001 0.00000 0.00000 0.00001 2.49414 R11 2.54374 0.00001 -0.00009 0.00006 -0.00003 2.54370 R12 2.72151 -0.00001 0.00008 -0.00006 0.00003 2.72154 R13 2.53405 0.00001 0.00003 -0.00002 0.00001 2.53406 R14 2.52807 -0.00002 -0.00001 -0.00001 -0.00001 2.52806 R15 2.19586 -0.00002 0.00001 -0.00001 -0.00001 2.19585 R16 2.04414 0.00000 0.00002 -0.00001 0.00001 2.04415 R17 2.04148 0.00000 0.00001 0.00001 0.00001 2.04150 R18 2.92475 -0.00000 -0.00000 -0.00002 -0.00003 2.92473 R19 2.05586 0.00001 0.00000 0.00002 0.00002 2.05588 R20 2.06505 0.00001 0.00001 0.00001 0.00002 2.06507 R21 2.95423 0.00004 -0.00013 0.00016 0.00003 2.95426 R22 2.79076 -0.00001 -0.00007 0.00002 -0.00005 2.79071 R23 2.64206 0.00003 -0.00000 0.00005 0.00005 2.64211 R24 2.63719 -0.00003 0.00003 -0.00003 0.00000 2.63719 R25 2.62035 -0.00000 -0.00000 0.00000 -0.00000 2.62034 R26 2.04779 0.00000 0.00002 0.00000 0.00002 2.04781 R27 2.63884 -0.00002 -0.00006 0.00001 -0.00005 2.63879 R28 2.61302 -0.00002 0.00010 -0.00008 0.00002 2.61304 R29 2.05966 0.00000 0.00002 -0.00000 0.00002 2.05968 R30 2.58541 0.00003 0.00007 0.00000 0.00007 2.58549 R31 2.61183 0.00001 -0.00001 0.00003 0.00002 2.61185 R32 2.05090 0.00000 0.00002 -0.00000 0.00002 2.05092 R33 2.65231 0.00001 0.00009 -0.00003 0.00006 2.65237 R34 2.04414 0.00000 0.00002 -0.00000 0.00001 2.04416 R35 2.77926 -0.00000 -0.00005 0.00002 -0.00003 2.77923 R36 2.64733 -0.00000 -0.00001 0.00000 -0.00001 2.64732 R37 2.64861 0.00000 -0.00005 0.00003 -0.00002 2.64859 R38 2.61834 -0.00001 0.00005 -0.00004 0.00001 2.61834 R39 2.04955 0.00001 -0.00001 0.00002 0.00000 2.04956 R40 2.64714 -0.00000 -0.00003 0.00001 -0.00002 2.64712 R41 2.04913 0.00001 -0.00001 0.00002 0.00001 2.04914 R42 2.64846 -0.00001 -0.00001 -0.00001 -0.00002 2.64844 R43 2.70168 0.00001 0.00003 0.00001 0.00004 2.70172 R44 2.61662 0.00000 0.00004 -0.00002 0.00002 2.61664 R45 2.04945 0.00001 -0.00002 0.00002 0.00000 2.04945 R46 2.04876 0.00000 0.00001 -0.00000 0.00000 2.04877 A1 1.55446 0.00000 0.00002 -0.00001 0.00002 1.55448 A2 1.90568 -0.00000 0.00002 0.00000 0.00002 1.90570 A3 1.78729 -0.00001 0.00008 -0.00008 -0.00000 1.78729 A4 1.78558 -0.00002 0.00013 -0.00014 -0.00002 1.78556 A5 1.91603 0.00001 -0.00004 0.00007 0.00003 1.91606 A6 2.11231 -0.00001 0.00011 -0.00008 0.00003 2.11234 A7 2.25406 -0.00000 -0.00008 0.00001 -0.00006 2.25399 A8 1.95735 0.00000 -0.00001 -0.00000 -0.00001 1.95734 A9 2.01058 0.00002 -0.00014 0.00015 0.00001 2.01059 A10 2.15134 -0.00001 0.00005 -0.00006 -0.00001 2.15133 A11 2.12124 -0.00001 0.00010 -0.00009 0.00001 2.12125 A12 1.92529 -0.00000 -0.00002 0.00000 -0.00002 1.92527 A13 2.21679 -0.00001 0.00008 -0.00009 -0.00001 2.21679 A14 2.14110 0.00001 -0.00006 0.00008 0.00003 2.14113 A15 1.95509 -0.00000 -0.00001 -0.00003 -0.00004 1.95504 A16 1.87851 0.00000 -0.00006 0.00006 -0.00000 1.87850 A17 1.90942 -0.00001 -0.00001 -0.00005 -0.00006 1.90937 A18 1.92205 -0.00000 0.00009 -0.00004 0.00005 1.92210 A19 1.88450 0.00000 0.00005 -0.00001 0.00004 1.88454 A20 1.91426 0.00000 -0.00006 0.00007 0.00000 1.91426 A21 1.83721 -0.00000 0.00001 0.00006 0.00007 1.83728 A22 1.95477 0.00001 0.00002 0.00006 0.00008 1.95485 A23 1.95691 0.00001 -0.00006 0.00017 0.00011 1.95702 A24 1.93327 0.00000 0.00007 -0.00009 -0.00002 1.93325 A25 1.93960 0.00001 0.00001 -0.00000 0.00001 1.93962 A26 1.84434 -0.00003 -0.00005 -0.00020 -0.00025 1.84409 A27 2.09320 0.00001 0.00002 0.00004 0.00006 2.09326 A28 2.12654 -0.00002 0.00008 -0.00012 -0.00004 2.12650 A29 2.06204 0.00001 -0.00009 0.00007 -0.00003 2.06202 A30 2.07455 -0.00002 0.00003 -0.00005 -0.00002 2.07452 A31 2.13788 0.00002 0.00009 0.00008 0.00016 2.13804 A32 2.06913 -0.00001 -0.00010 -0.00004 -0.00014 2.06899 A33 2.06456 0.00000 -0.00003 0.00002 -0.00001 2.06455 A34 2.09025 -0.00002 0.00005 -0.00006 -0.00001 2.09024 A35 2.12706 0.00002 -0.00002 0.00004 0.00003 2.12709 A36 2.07411 -0.00000 0.00013 -0.00008 0.00005 2.07416 A37 2.06316 0.00001 -0.00011 0.00010 -0.00001 2.06315 A38 2.14438 -0.00001 -0.00002 -0.00002 -0.00004 2.14434 A39 2.08182 0.00000 -0.00024 0.00015 -0.00010 2.08173 A40 2.04923 -0.00000 -0.00008 0.00003 -0.00005 2.04918 A41 2.09092 0.00001 -0.00008 0.00007 -0.00001 2.09091 A42 2.14237 -0.00001 0.00017 -0.00012 0.00006 2.14243 A43 2.22873 0.00000 -0.00001 0.00005 0.00005 2.22878 A44 2.04250 0.00000 0.00003 -0.00002 0.00001 2.04251 A45 2.01192 -0.00000 -0.00003 -0.00003 -0.00006 2.01186 A46 1.96753 0.00000 0.00002 0.00000 0.00003 1.96756 A47 2.19024 0.00000 -0.00000 0.00004 0.00004 2.19028 A48 2.12412 -0.00001 -0.00001 -0.00004 -0.00005 2.12407 A49 1.94908 -0.00001 0.00004 -0.00005 -0.00000 1.94907 A50 2.09968 0.00000 -0.00010 0.00003 -0.00007 2.09961 A51 2.23440 0.00001 0.00005 0.00002 0.00007 2.23447 A52 1.99631 0.00001 -0.00008 0.00005 -0.00003 1.99628 A53 2.09882 -0.00001 0.00000 -0.00005 -0.00005 2.09877 A54 2.18801 0.00000 0.00008 -0.00001 0.00007 2.18808 A55 2.12225 0.00000 -0.00000 0.00001 0.00001 2.12226 A56 2.08009 0.00000 -0.00001 0.00001 0.00000 2.08010 A57 2.08084 -0.00001 0.00001 -0.00002 -0.00001 2.08083 A58 2.10483 0.00000 -0.00001 0.00001 0.00000 2.10484 A59 2.10875 -0.00000 0.00004 -0.00002 0.00002 2.10877 A60 2.06959 -0.00000 -0.00002 0.00000 -0.00002 2.06957 A61 2.08921 0.00001 -0.00000 0.00001 0.00001 2.08922 A62 2.09968 -0.00000 -0.00001 0.00001 -0.00001 2.09967 A63 2.09430 -0.00001 0.00002 -0.00002 -0.00000 2.09430 A64 2.09726 -0.00001 0.00002 -0.00003 -0.00001 2.09725 A65 2.09208 0.00000 -0.00000 0.00001 0.00001 2.09209 A66 2.09385 0.00000 -0.00001 0.00001 -0.00000 2.09384 A67 2.08849 0.00001 -0.00002 0.00002 0.00000 2.08849 A68 2.09386 -0.00001 0.00002 -0.00002 -0.00000 2.09386 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10574 -0.00000 0.00001 -0.00001 0.00000 2.10574 A71 2.07878 -0.00000 0.00003 -0.00001 0.00002 2.07880 A72 2.09867 0.00000 -0.00004 0.00002 -0.00002 2.09865 A73 3.14141 0.00000 -0.00003 0.00006 0.00002 3.14143 A74 3.14161 -0.00002 0.00025 -0.00038 -0.00013 3.14147 D1 -0.00594 0.00000 0.00009 0.00001 0.00010 -0.00584 D2 3.08142 0.00000 0.00031 -0.00001 0.00030 3.08172 D3 0.00057 -0.00000 -0.00001 -0.00000 -0.00001 0.00056 D4 3.13424 0.00000 0.00013 0.00003 0.00016 3.13440 D5 -2.86509 -0.00000 0.00139 -0.00044 0.00095 -2.86414 D6 -0.76296 -0.00000 0.00149 -0.00047 0.00102 -0.76195 D7 1.30708 -0.00002 0.00139 -0.00057 0.00082 1.30790 D8 0.00246 -0.00001 0.00004 -0.00019 -0.00015 0.00231 D9 3.13655 -0.00000 -0.00003 -0.00000 -0.00003 3.13652 D10 -0.00529 0.00001 -0.00004 0.00014 0.00010 -0.00519 D11 3.13753 0.00000 0.00002 -0.00002 0.00001 3.13754 D12 -0.00459 -0.00000 -0.00000 -0.00006 -0.00006 -0.00465 D13 -3.10715 -0.00000 0.00010 -0.00005 0.00005 -3.10711 D14 0.00130 0.00001 -0.00003 0.00016 0.00013 0.00143 D15 -3.13293 -0.00000 0.00004 -0.00003 0.00001 -3.13292 D16 0.00656 -0.00000 0.00003 -0.00006 -0.00003 0.00653 D17 -3.13620 0.00000 -0.00003 0.00009 0.00006 -3.13614 D18 3.10502 -0.00000 -0.00008 -0.00006 -0.00014 3.10488 D19 -0.03774 0.00000 -0.00014 0.00009 -0.00005 -0.03779 D20 1.78194 -0.00000 -0.00003 0.00001 -0.00002 1.78193 D21 -0.33331 0.00000 -0.00009 0.00004 -0.00005 -0.33336 D22 -2.41224 -0.00000 0.00003 -0.00005 -0.00003 -2.41226 D23 -1.31228 -0.00000 0.00009 0.00001 0.00010 -1.31218 D24 2.85565 0.00000 0.00003 0.00004 0.00007 2.85572 D25 0.77672 -0.00000 0.00015 -0.00005 0.00010 0.77682 D26 0.00985 -0.00000 -0.00015 -0.00001 -0.00016 0.00969 D27 -3.07985 -0.00000 -0.00036 0.00001 -0.00035 -3.08020 D28 -0.00957 0.00000 0.00014 0.00001 0.00015 -0.00942 D29 -3.14082 0.00000 0.00005 0.00001 0.00006 -3.14076 D30 1.14727 -0.00001 0.00005 -0.00015 -0.00010 1.14717 D31 -0.96895 -0.00002 -0.00002 -0.00021 -0.00023 -0.96918 D32 -3.01360 0.00001 -0.00000 0.00009 0.00009 -3.01351 D33 -3.04597 -0.00000 0.00003 -0.00012 -0.00009 -3.04606 D34 1.12099 -0.00001 -0.00004 -0.00018 -0.00022 1.12077 D35 -0.92366 0.00001 -0.00003 0.00013 0.00010 -0.92356 D36 -0.95627 -0.00000 0.00003 -0.00007 -0.00003 -0.95630 D37 -3.07250 -0.00001 -0.00003 -0.00013 -0.00016 -3.07266 D38 1.16604 0.00002 -0.00002 0.00018 0.00016 1.16620 D39 -0.04476 -0.00000 0.00064 -0.00036 0.00028 -0.04448 D40 -3.12840 -0.00000 0.00033 -0.00008 0.00025 -3.12815 D41 2.00054 -0.00000 0.00071 -0.00030 0.00041 2.00096 D42 -1.08310 0.00000 0.00041 -0.00002 0.00038 -1.08271 D43 -2.18032 -0.00001 0.00073 -0.00047 0.00027 -2.18005 D44 1.01922 -0.00001 0.00043 -0.00019 0.00024 1.01946 D45 0.09887 -0.00000 -0.00087 -0.00004 -0.00091 0.09796 D46 -3.03381 0.00000 -0.00070 0.00009 -0.00061 -3.03442 D47 -1.95194 -0.00001 -0.00086 -0.00023 -0.00109 -1.95303 D48 1.19856 -0.00001 -0.00069 -0.00010 -0.00079 1.19778 D49 2.23306 -0.00000 -0.00092 0.00000 -0.00092 2.23214 D50 -0.89962 0.00000 -0.00075 0.00013 -0.00062 -0.90023 D51 -3.10847 0.00000 -0.00031 0.00023 -0.00008 -3.10855 D52 -0.02915 -0.00000 -0.00005 -0.00004 -0.00010 -0.02925 D53 -0.02271 0.00000 -0.00001 -0.00004 -0.00005 -0.02276 D54 3.05661 -0.00000 0.00025 -0.00031 -0.00007 3.05654 D55 0.05671 -0.00000 0.00028 -0.00006 0.00022 0.05693 D56 -3.12434 -0.00001 0.00057 -0.00040 0.00017 -3.12416 D57 -3.02792 -0.00000 -0.00003 0.00021 0.00019 -3.02774 D58 0.07421 -0.00000 0.00027 -0.00013 0.00014 0.07435 D59 3.13879 0.00000 -0.00031 0.00017 -0.00014 3.13865 D60 -0.05803 0.00000 -0.00019 0.00012 -0.00007 -0.05810 D61 0.05699 0.00001 -0.00055 0.00042 -0.00013 0.05686 D62 -3.13983 0.00001 -0.00043 0.00037 -0.00006 -3.13989 D63 -3.10790 -0.00000 0.00026 -0.00008 0.00018 -3.10773 D64 0.09127 -0.00000 0.00032 -0.00010 0.00023 0.09149 D65 0.08971 -0.00000 0.00014 -0.00004 0.00011 0.08981 D66 -2.99431 -0.00000 0.00021 -0.00005 0.00015 -2.99416 D67 -0.03851 -0.00000 0.00011 -0.00013 -0.00002 -0.03853 D68 3.04267 -0.00000 0.00004 -0.00011 -0.00006 3.04261 D69 3.05811 0.00000 -0.00002 -0.00014 -0.00016 3.05796 D70 -0.04312 0.00000 -0.00033 0.00022 -0.00011 -0.04323 D71 0.08174 0.00001 -0.00011 0.00038 0.00027 0.08201 D72 -3.11865 0.00001 0.00013 0.00036 0.00049 -3.11816 D73 -3.06863 0.00001 -0.00028 0.00025 -0.00003 -3.06867 D74 0.01416 0.00001 -0.00004 0.00023 0.00019 0.01435 D75 0.00496 0.00000 -0.00007 -0.00000 -0.00007 0.00488 D76 3.13560 0.00000 0.00003 -0.00001 0.00002 3.13562 D77 -3.12795 -0.00000 -0.00022 -0.00004 -0.00026 -3.12821 D78 0.00269 -0.00000 -0.00012 -0.00004 -0.00017 0.00252 D79 -3.07042 -0.00001 -0.00175 -0.00049 -0.00224 -3.07266 D80 0.07115 -0.00001 -0.00171 -0.00043 -0.00214 0.06901 D81 0.08272 -0.00001 -0.00185 -0.00049 -0.00234 0.08038 D82 -3.05889 -0.00001 -0.00182 -0.00042 -0.00224 -3.06113 D83 -3.13871 0.00000 -0.00002 0.00004 0.00002 -3.13869 D84 0.00892 -0.00000 -0.00017 0.00000 -0.00017 0.00875 D85 0.00291 -0.00000 -0.00006 -0.00002 -0.00008 0.00282 D86 -3.13265 -0.00000 -0.00020 -0.00006 -0.00026 -3.13292 D87 3.13901 -0.00000 0.00001 -0.00003 -0.00002 3.13899 D88 -0.00129 -0.00000 0.00002 -0.00005 -0.00003 -0.00132 D89 -0.00260 0.00000 0.00005 0.00003 0.00008 -0.00253 D90 3.14028 0.00000 0.00005 0.00001 0.00007 3.14035 D91 -0.00106 0.00000 0.00003 0.00001 0.00003 -0.00102 D92 -3.14070 -0.00000 -0.00002 0.00000 -0.00002 -3.14073 D93 3.13463 0.00000 0.00017 0.00004 0.00021 3.13484 D94 -0.00501 0.00000 0.00012 0.00004 0.00015 -0.00486 D95 -0.00113 0.00000 0.00001 0.00001 0.00002 -0.00110 D96 3.14117 0.00000 -0.00002 0.00000 -0.00002 3.14115 D97 3.13853 0.00000 0.00006 0.00002 0.00008 3.13861 D98 -0.00237 0.00000 0.00003 0.00001 0.00004 -0.00232 D99 0.00143 -0.00000 -0.00002 -0.00001 -0.00003 0.00140 D100 -3.14099 -0.00000 -0.00000 -0.00001 -0.00002 -3.14101 D101 -3.14087 -0.00000 0.00001 -0.00000 0.00001 -3.14086 D102 -0.00010 -0.00000 0.00003 -0.00001 0.00002 -0.00008 D103 0.00045 -0.00000 -0.00001 -0.00001 -0.00002 0.00043 D104 3.14074 0.00000 -0.00002 0.00000 -0.00001 3.14073 D105 -3.14031 -0.00000 -0.00003 -0.00001 -0.00003 -3.14034 D106 -0.00002 -0.00000 -0.00003 0.00001 -0.00003 -0.00005 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.011622 0.000006 NO RMS Displacement 0.002012 0.000004 NO Predicted change in Energy=-1.044697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190694 5.354462 7.721075 2 9 0 -0.347447 7.421006 1.475386 3 9 0 2.964670 10.151796 4.812921 4 8 0 2.733474 5.924952 5.047434 5 1 0 1.787805 5.736331 4.983421 6 7 0 5.151394 6.088662 1.622942 7 7 0 4.907278 8.149292 2.522034 8 7 0 4.748050 7.196663 3.465888 9 7 0 1.885896 7.724928 8.747006 10 7 0 -0.106322 9.152431 15.941130 11 6 0 5.147432 7.434588 1.438749 12 6 0 4.891875 5.978208 2.912186 13 6 0 4.420846 7.545038 4.824445 14 6 0 2.922460 7.316218 5.137268 15 6 0 2.019846 8.096397 4.127021 16 6 0 1.198209 7.394794 3.239625 17 6 0 0.436631 8.107992 2.326346 18 6 0 0.416012 9.504175 2.314335 19 6 0 1.258979 10.191081 3.168495 20 6 0 2.054659 9.488232 4.031521 21 6 0 2.571278 7.840257 6.472531 22 6 0 2.207841 7.119640 7.594541 23 6 0 1.755325 5.502364 9.341083 24 6 0 1.638744 6.847132 9.725818 25 6 0 1.267063 7.319378 11.068133 26 6 0 1.081764 6.429473 12.134087 27 6 0 0.728303 6.896788 13.389667 28 6 0 0.555861 8.271622 13.595388 29 6 0 0.741244 9.170827 12.536497 30 6 0 1.094072 8.693122 11.285651 31 6 0 0.190631 8.757618 14.889380 32 1 0 5.332889 7.902947 0.481486 33 1 0 4.800451 5.064467 3.481216 34 1 0 1.175317 6.312127 3.199431 35 1 0 -0.305998 10.003244 1.668126 36 1 0 2.589049 8.917935 6.599702 37 1 0 1.594754 4.619944 9.945791 38 1 0 1.216707 5.362112 11.996819 39 1 0 0.586880 6.203741 14.211566 40 1 0 0.607442 10.234660 12.699429 41 1 0 1.239086 9.380225 10.459659 42 1 0 4.677293 8.592669 4.966866 43 1 0 5.006566 6.926460 5.508898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.051340 0.000000 3 F 5.663110 5.437507 0.000000 4 O 2.787189 4.948715 4.239653 0.000000 5 H 2.793366 4.438889 4.572790 0.966420 0.000000 6 N 6.818505 5.659874 5.609527 4.195269 4.767671 7 N 6.497763 5.407218 3.609974 4.006339 4.648862 8 N 5.295318 5.475081 3.705099 2.859554 3.632977 9 N 2.600874 7.612926 4.746627 4.200611 4.257783 10 N 9.341850 14.570989 11.587353 11.711262 11.633092 11 C 7.248230 5.495018 4.851052 4.596608 5.170674 12 C 5.550753 5.621082 4.974510 3.036580 3.739489 13 C 4.261768 5.828224 2.985928 2.349814 3.198375 14 C 3.325662 4.910464 2.854380 1.406914 1.951193 15 C 4.523784 3.618204 2.363857 2.464062 2.521344 16 C 5.023085 2.345693 3.632728 2.790278 2.477690 17 C 6.305693 1.345682 4.092820 4.176778 3.809264 18 C 7.042900 2.371982 3.627397 5.064711 4.816895 19 C 6.707232 3.622229 2.369612 4.889213 4.839257 20 C 5.542505 4.071531 1.370775 3.766940 3.879959 21 C 2.807647 5.802257 2.872678 2.392823 2.694027 22 C 1.769791 6.638100 4.183798 2.862049 2.984615 23 C 1.683997 8.364928 6.601816 4.423887 4.364059 24 C 2.559631 8.505523 6.067573 4.892456 4.873031 25 C 3.989585 9.728195 7.073340 6.351661 6.308798 26 C 4.675473 10.799708 8.426179 7.294062 7.218793 27 C 6.053948 11.974228 9.442297 8.634699 8.551852 28 C 6.759442 12.183347 9.298878 9.127780 9.061532 29 C 6.312990 11.251458 8.096885 8.401830 8.363015 30 C 5.005541 9.996877 6.893700 7.018957 6.995855 31 C 8.183296 13.491156 10.543910 10.552438 10.478892 32 H 8.293360 5.786737 5.424677 5.614028 6.126114 33 H 4.987117 6.006454 5.569960 2.732374 3.432792 34 H 4.732164 2.553577 4.533012 2.448035 1.972131 35 H 8.030120 2.589753 4.539722 6.106602 5.794975 36 H 3.756928 6.092817 2.203653 3.374662 3.657453 37 H 2.417442 9.130491 7.669707 5.195540 5.090060 38 H 4.385282 10.834490 8.809361 7.135217 7.046556 39 H 6.739434 12.828289 10.467834 9.416311 9.317691 40 H 7.148918 11.610668 8.231671 9.035852 9.009162 41 H 4.961065 9.331279 5.954713 6.592744 6.600623 42 H 4.924919 6.229866 2.321132 3.301762 4.063014 43 H 3.910759 6.721551 3.880273 2.526442 3.471737 6 7 8 9 10 6 N 0.000000 7 N 2.261450 0.000000 8 N 2.187875 1.350450 0.000000 9 N 8.005818 6.932468 6.030025 0.000000 10 N 15.557659 14.360174 13.528549 7.600139 0.000000 11 C 1.358477 1.319842 2.079761 8.008279 15.520050 12 C 1.319734 2.205914 1.346069 6.792059 14.311221 13 C 3.592263 2.429575 1.440176 4.673844 12.110312 14 C 4.338839 3.387176 2.478020 3.777792 11.369636 15 C 4.484194 3.303943 2.947832 4.636831 12.050269 16 C 4.466242 3.852453 3.562558 5.559960 12.888729 17 C 5.177013 4.475118 4.551638 6.593329 13.665577 18 C 5.879422 4.695777 5.041551 6.834145 13.641337 19 C 5.862548 4.230473 4.607450 6.131453 12.887321 20 C 5.191156 3.494102 3.581283 5.037214 12.108732 21 C 5.765726 4.599872 3.767287 2.378295 9.927019 22 C 6.737018 5.837591 4.848131 1.340969 8.896805 23 C 8.452616 7.964952 6.807714 2.304293 7.768484 24 C 8.864005 8.017072 6.998335 1.337790 6.854907 25 C 10.286609 9.326078 8.362205 2.436197 5.384456 26 C 11.276622 10.487321 9.442876 3.714451 4.829040 27 C 12.596531 11.710595 10.711194 4.855938 3.506350 28 C 13.008600 11.898275 11.015296 5.057140 2.591683 29 C 12.167779 10.894441 10.110775 4.214392 3.508594 30 C 10.798751 9.572736 8.760117 2.830036 4.829637 31 C 14.412872 13.250210 12.397694 6.455163 1.161996 32 H 2.151161 2.098968 3.122103 8.957247 16.436144 33 H 2.150655 3.232273 2.132895 6.580367 14.001333 34 H 4.283042 4.214449 3.690234 5.768581 13.117196 35 H 6.716333 5.598620 6.054110 7.752784 14.299734 36 H 6.272044 4.753143 4.176704 2.555114 9.725343 37 H 9.169331 8.862352 7.653228 3.341074 7.705918 38 H 11.118766 10.543256 9.413435 4.073328 5.628011 39 H 13.391097 12.613333 11.565934 5.819181 3.488078 40 H 12.669860 11.243519 10.565621 4.853334 3.491318 41 H 10.209216 8.830442 8.123644 2.468106 5.648765 42 H 4.204360 2.495331 2.051043 4.778528 11.984606 43 H 3.977880 3.229014 2.076953 4.567436 11.829118 11 12 13 14 15 11 C 0.000000 12 C 2.087431 0.000000 13 C 3.464543 2.516656 0.000000 14 C 4.317818 3.258813 1.547700 0.000000 15 C 4.176911 3.769761 2.560311 1.563327 0.000000 16 C 4.340633 3.969522 3.594387 2.565203 1.398144 17 C 4.840759 4.972765 4.736178 3.835041 2.397735 18 C 5.237955 5.729155 5.116401 4.363300 2.799991 19 C 5.070536 5.568835 4.443097 3.861097 2.425982 20 C 4.528263 4.650051 3.162842 2.587160 1.395541 21 C 5.669224 4.639877 2.494843 1.476778 2.423036 22 C 6.828921 5.516463 3.570965 2.566615 3.607367 23 C 8.814009 7.169037 5.628280 4.724863 5.829702 24 C 9.018399 7.600229 5.678964 4.787772 5.749125 25 C 10.382465 9.025380 6.998637 6.157557 7.024919 26 C 11.486086 9.988196 8.113250 7.289030 8.232360 27 C 12.753131 11.311796 9.349766 8.549405 9.428879 28 C 13.021790 11.755491 9.612256 8.834782 9.582480 29 C 12.066028 10.956638 8.698184 7.933843 8.573711 30 C 10.722645 9.586918 7.357494 6.560601 7.242868 31 C 14.395824 13.163586 10.984898 10.229575 10.936710 32 H 1.081715 3.131679 4.452102 5.275484 4.929868 33 H 3.147942 1.080314 2.846331 3.367454 4.164304 34 H 4.487496 3.742568 3.833301 2.795697 2.181118 35 H 6.032454 6.690776 6.192590 5.447752 3.884814 36 H 5.948199 5.248121 2.896871 2.194395 2.667034 37 H 9.639165 7.885905 6.539967 5.670502 6.791504 38 H 11.455069 9.819216 8.153198 7.333592 8.369891 39 H 13.618314 12.093794 10.228217 9.435858 10.360193 40 H 12.460130 11.500604 9.153769 8.429881 8.947248 41 H 10.021850 9.048808 6.726599 5.951614 6.508464 42 H 3.742965 3.332140 1.087924 2.176649 2.830838 43 H 4.104163 2.766812 1.092788 2.152561 3.492683 16 17 18 19 20 16 C 0.000000 17 C 1.386625 0.000000 18 C 2.432587 1.396387 0.000000 19 C 2.797852 2.392641 1.382759 0.000000 20 C 2.396474 2.725931 2.373635 1.368180 0.000000 21 C 3.540543 4.671108 4.970351 4.262060 2.990192 22 C 4.478880 5.645166 6.064423 5.470280 4.281215 23 C 6.412446 7.598341 8.196549 7.767320 6.645915 24 C 6.524164 7.601778 7.967749 7.370529 6.290740 25 C 7.829175 8.816483 9.062373 8.405416 7.405278 26 C 8.947451 9.971229 10.311379 9.724348 8.715165 27 C 10.173111 11.133246 11.382397 10.752038 9.800495 28 C 10.412649 11.270860 11.349048 10.625384 9.756745 29 C 9.476020 10.269839 10.232765 9.437607 8.611645 30 C 8.150770 9.002431 9.033387 8.255864 7.360525 31 C 11.772396 12.582224 12.599202 11.856446 11.040901 32 H 4.996111 5.236305 5.486251 5.390020 5.085535 33 H 4.297085 5.444235 6.347907 6.238749 5.235638 34 H 1.083655 2.129100 3.398398 3.879980 3.399009 35 H 3.396507 2.139330 1.089934 2.176131 3.379878 36 H 3.942653 4.852884 4.840468 3.893991 2.684467 37 H 7.268405 8.459532 9.136972 8.779639 7.674004 38 H 8.990028 10.082977 10.561643 10.062805 9.009606 39 H 11.053318 12.037741 12.347719 11.760103 10.797017 40 H 9.894531 10.590220 10.412513 9.553277 8.819537 41 H 7.488157 8.271232 8.187741 7.336140 6.480569 42 H 4.064762 5.019011 5.101497 4.180182 2.924912 43 H 4.457861 5.692887 6.158168 5.493600 4.178406 21 22 23 24 25 21 C 0.000000 22 C 1.382129 0.000000 23 C 3.789473 2.422965 0.000000 24 C 3.527009 2.222718 1.403572 0.000000 25 C 4.805398 3.604275 2.553947 1.470705 0.000000 26 C 6.021809 4.727775 3.018955 2.506875 1.400902 27 C 7.220350 5.985163 4.403433 3.775600 2.420405 28 C 7.415057 6.329791 5.215996 4.263258 2.792775 29 C 6.472335 5.548081 4.969573 3.755660 2.420835 30 C 5.106432 4.164207 3.794673 2.477383 1.401575 31 C 8.795020 7.743822 6.620313 5.692922 4.222460 32 H 6.597200 7.808652 9.851610 10.010951 11.355554 33 H 4.649967 5.278713 6.618352 7.222835 8.667801 34 H 3.872606 4.586412 6.221898 6.564658 7.933439 35 H 6.003294 7.053861 9.131332 8.869581 9.901403 36 H 1.085301 2.090189 4.458295 3.868321 4.926450 37 H 4.836067 3.486077 1.081721 2.238457 2.941764 38 H 6.204339 4.842655 2.713433 2.746060 2.166999 39 H 8.155286 6.873966 5.057549 4.652129 3.404184 40 H 6.954429 6.190679 5.915298 4.623991 3.405157 41 H 4.476988 3.775927 4.068847 2.667359 2.148979 42 H 2.696006 3.895213 6.100955 5.909933 7.104675 43 H 2.773849 3.495724 5.223433 5.397308 6.711435 26 27 28 29 30 26 C 0.000000 27 C 1.385568 0.000000 28 C 2.409458 1.400795 0.000000 29 C 2.791579 2.428852 1.401494 0.000000 30 C 2.417458 2.790607 2.408779 1.384668 0.000000 31 C 3.715645 2.449678 1.429686 2.451525 3.715808 32 H 12.491049 13.741750 13.961745 12.962022 11.632796 33 H 9.516515 10.868173 11.427986 10.739529 9.370891 34 H 8.935917 10.216778 10.597135 9.774528 8.429870 35 H 11.146034 12.170224 12.083082 10.950394 9.806804 36 H 6.252501 7.324687 7.313767 6.222851 4.923781 37 H 2.885514 4.218416 5.266270 5.305730 4.317023 38 H 1.084579 2.129270 3.384876 3.876033 3.408288 39 H 2.147507 1.084358 2.157955 3.410760 3.874950 40 H 3.876086 3.410634 2.158453 1.084522 2.147537 41 H 3.396380 3.874701 3.395378 2.145915 1.084160 42 H 8.305197 9.455903 9.567688 8.551378 7.264751 43 H 7.716488 8.967214 9.327890 8.521578 7.197193 31 32 33 34 35 31 C 0.000000 32 H 15.321903 0.000000 33 H 12.846634 4.163994 0.000000 34 H 11.983528 5.215682 3.844172 0.000000 35 H 13.289085 6.133222 7.331756 4.261870 0.000000 36 H 8.631157 6.781698 5.428118 4.511177 5.820621 37 H 6.597801 10.692280 7.229442 6.967983 10.055472 38 H 4.577030 12.490064 9.243772 8.848632 11.425438 39 H 2.671841 14.626244 11.584151 11.028379 13.136641 40 H 2.674185 13.305821 11.370474 10.293625 11.071476 41 H 4.594489 10.886023 8.944705 7.882144 8.947987 42 H 10.890988 4.585211 3.830213 4.537459 6.140407 43 H 10.702327 5.131753 2.760615 4.515475 7.241648 36 37 38 39 40 36 H 0.000000 37 H 5.536937 0.000000 38 H 6.607275 2.213696 0.000000 39 H 8.325624 4.660586 2.451556 0.000000 40 H 6.547305 6.331061 4.960503 4.305262 0.000000 41 H 4.115262 4.801128 4.302162 4.959056 2.479034 42 H 2.670714 7.076319 8.475400 10.387634 8.891139 43 H 3.316657 6.053635 7.674851 9.787358 9.055397 41 42 43 41 H 0.000000 42 H 6.527808 0.000000 43 H 6.687667 1.782828 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168955 0.0584981 0.0553841 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5484983825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.002290 -0.001391 0.000865 Rot= 1.000000 0.000024 -0.000007 -0.000085 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1941 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2505 1724. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987744 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018529 0.000005393 -0.000034543 2 9 -0.000005201 0.000012183 0.000013371 3 9 -0.000005364 0.000008416 0.000008208 4 8 0.000025806 0.000050043 -0.000014399 5 1 -0.000025422 -0.000007083 0.000016147 6 7 0.000002541 0.000000406 0.000013495 7 7 -0.000002869 0.000018991 0.000020735 8 7 -0.000005282 0.000022847 -0.000005595 9 7 -0.000014187 -0.000006110 0.000004698 10 7 0.000001041 -0.000003494 -0.000012301 11 6 -0.000009452 -0.000041545 0.000018234 12 6 0.000006161 -0.000002794 -0.000031500 13 6 0.000017784 0.000014466 -0.000018416 14 6 0.000046052 -0.000092559 0.000022398 15 6 -0.000037560 0.000066900 -0.000021496 16 6 -0.000020825 -0.000029488 0.000006364 17 6 0.000022464 -0.000012367 0.000003016 18 6 -0.000002319 0.000011001 -0.000001143 19 6 -0.000012533 -0.000018730 -0.000021367 20 6 0.000005351 -0.000016216 0.000015988 21 6 -0.000010922 0.000029866 -0.000011217 22 6 -0.000012489 -0.000002565 -0.000001936 23 6 -0.000012753 0.000001724 0.000050667 24 6 0.000010559 -0.000007841 -0.000029925 25 6 0.000006118 -0.000011701 0.000000544 26 6 -0.000010853 0.000013056 0.000021577 27 6 0.000009000 -0.000010351 -0.000023991 28 6 -0.000005825 0.000012449 0.000007280 29 6 0.000005322 -0.000018605 -0.000010839 30 6 0.000002851 0.000020394 0.000013578 31 6 0.000008052 0.000003409 0.000015287 32 1 -0.000003333 0.000000989 0.000002876 33 1 -0.000000857 -0.000005669 -0.000011699 34 1 0.000003306 0.000001385 -0.000010424 35 1 0.000002270 0.000005372 0.000002998 36 1 0.000008902 -0.000003031 -0.000001214 37 1 0.000005298 0.000002116 0.000000204 38 1 -0.000001066 -0.000001829 -0.000000524 39 1 0.000001181 -0.000000706 0.000005358 40 1 0.000000432 0.000004729 0.000002669 41 1 0.000001664 -0.000002782 -0.000000515 42 1 -0.000009094 -0.000002726 -0.000000783 43 1 -0.000002475 -0.000007946 -0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092559 RMS 0.000018219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042936 RMS 0.000009214 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.25D-07 DEPred=-1.04D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.42D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00123 0.00255 0.00848 0.01140 0.01177 Eigenvalues --- 0.01205 0.01485 0.01564 0.01725 0.01771 Eigenvalues --- 0.01796 0.01837 0.02020 0.02045 0.02074 Eigenvalues --- 0.02076 0.02085 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02184 0.02208 0.02215 0.02236 Eigenvalues --- 0.02258 0.02294 0.02314 0.02372 0.02446 Eigenvalues --- 0.02510 0.02532 0.02554 0.03671 0.04473 Eigenvalues --- 0.05508 0.06115 0.06555 0.06789 0.07423 Eigenvalues --- 0.08366 0.08446 0.09450 0.12338 0.12951 Eigenvalues --- 0.15771 0.15951 0.15990 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16048 0.16067 0.16136 Eigenvalues --- 0.16425 0.17642 0.20736 0.22043 0.22141 Eigenvalues --- 0.22625 0.23001 0.23578 0.23657 0.23774 Eigenvalues --- 0.23914 0.24087 0.24709 0.24921 0.24988 Eigenvalues --- 0.25034 0.25075 0.25329 0.25867 0.26178 Eigenvalues --- 0.27654 0.28110 0.31596 0.32762 0.34350 Eigenvalues --- 0.34632 0.34946 0.35024 0.35299 0.35326 Eigenvalues --- 0.35371 0.35397 0.35445 0.35522 0.35748 Eigenvalues --- 0.35800 0.35877 0.36472 0.38088 0.38488 Eigenvalues --- 0.40226 0.41251 0.41491 0.41892 0.42466 Eigenvalues --- 0.43730 0.44323 0.44611 0.45549 0.46112 Eigenvalues --- 0.46678 0.46838 0.47064 0.47299 0.48707 Eigenvalues --- 0.49279 0.50274 0.51677 0.52344 0.53940 Eigenvalues --- 0.53990 0.54474 0.54674 0.56331 0.57607 Eigenvalues --- 0.60949 0.71217 1.26850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.86496913D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.44139 -0.74878 -0.64221 -0.20368 0.15327 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00384236 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34442 -0.00000 -0.00023 0.00004 -0.00019 3.34423 R2 3.18229 0.00004 -0.00011 0.00013 0.00002 3.18231 R3 2.54297 -0.00001 0.00008 -0.00005 0.00003 2.54300 R4 2.59039 0.00001 -0.00007 -0.00004 -0.00011 2.59028 R5 1.82627 0.00002 0.00003 0.00000 0.00004 1.82630 R6 2.65868 -0.00004 -0.00021 -0.00000 -0.00021 2.65847 R7 2.56715 -0.00002 -0.00003 -0.00002 -0.00004 2.56711 R8 2.49394 -0.00003 0.00009 -0.00004 0.00005 2.49399 R9 2.55198 -0.00002 -0.00000 -0.00001 -0.00001 2.55197 R10 2.49414 0.00001 0.00002 0.00001 0.00003 2.49416 R11 2.54370 0.00003 -0.00008 0.00004 -0.00003 2.54367 R12 2.72154 -0.00001 0.00005 -0.00001 0.00004 2.72158 R13 2.53406 0.00000 0.00003 -0.00003 0.00001 2.53407 R14 2.52806 -0.00000 -0.00004 0.00005 0.00001 2.52807 R15 2.19585 -0.00001 -0.00002 0.00000 -0.00001 2.19584 R16 2.04415 -0.00000 0.00002 -0.00001 0.00001 2.04416 R17 2.04150 -0.00000 0.00003 -0.00002 0.00001 2.04151 R18 2.92473 0.00000 -0.00004 0.00001 -0.00003 2.92470 R19 2.05588 -0.00000 0.00003 -0.00003 0.00001 2.05589 R20 2.06507 0.00000 0.00004 -0.00001 0.00003 2.06510 R21 2.95426 0.00004 0.00003 0.00015 0.00018 2.95444 R22 2.79071 0.00000 -0.00008 -0.00002 -0.00010 2.79061 R23 2.64211 0.00001 0.00009 -0.00002 0.00007 2.64218 R24 2.63719 -0.00001 0.00000 -0.00001 -0.00001 2.63718 R25 2.62034 -0.00001 -0.00001 -0.00001 -0.00002 2.62032 R26 2.04781 -0.00000 0.00004 -0.00001 0.00002 2.04784 R27 2.63879 0.00000 -0.00011 0.00007 -0.00004 2.63875 R28 2.61304 -0.00002 0.00006 -0.00008 -0.00002 2.61302 R29 2.05968 -0.00000 0.00003 -0.00002 0.00001 2.05969 R30 2.58549 0.00000 0.00016 -0.00006 0.00009 2.58558 R31 2.61185 0.00001 0.00004 0.00002 0.00006 2.61191 R32 2.05092 -0.00000 0.00004 -0.00002 0.00002 2.05094 R33 2.65237 -0.00001 0.00013 -0.00008 0.00004 2.65241 R34 2.04416 -0.00000 0.00003 -0.00002 0.00001 2.04417 R35 2.77923 0.00001 -0.00007 0.00006 -0.00001 2.77922 R36 2.64732 0.00000 -0.00002 0.00002 -0.00000 2.64732 R37 2.64859 0.00001 -0.00004 0.00003 -0.00001 2.64858 R38 2.61834 -0.00002 0.00002 -0.00002 -0.00001 2.61834 R39 2.04956 0.00000 0.00001 -0.00001 -0.00000 2.04956 R40 2.64712 0.00001 -0.00005 0.00002 -0.00002 2.64709 R41 2.04914 0.00000 0.00002 -0.00000 0.00002 2.04916 R42 2.64844 -0.00000 -0.00004 0.00001 -0.00003 2.64841 R43 2.70172 0.00000 0.00008 -0.00003 0.00005 2.70176 R44 2.61664 -0.00001 0.00004 -0.00002 0.00002 2.61666 R45 2.04945 0.00000 0.00001 0.00000 0.00001 2.04946 R46 2.04877 -0.00000 0.00001 -0.00001 0.00000 2.04877 A1 1.55448 0.00000 0.00004 0.00001 0.00004 1.55453 A2 1.90570 0.00000 0.00004 0.00002 0.00005 1.90575 A3 1.78729 -0.00001 0.00002 -0.00002 -0.00000 1.78728 A4 1.78556 -0.00002 -0.00001 0.00000 -0.00001 1.78555 A5 1.91606 0.00000 0.00006 -0.00004 0.00002 1.91608 A6 2.11234 -0.00001 0.00007 -0.00003 0.00004 2.11238 A7 2.25399 0.00001 -0.00013 0.00007 -0.00006 2.25393 A8 1.95734 0.00001 -0.00002 0.00003 0.00001 1.95735 A9 2.01059 0.00002 -0.00001 0.00002 0.00001 2.01059 A10 2.15133 -0.00001 -0.00002 0.00000 -0.00001 2.15131 A11 2.12125 -0.00001 0.00003 -0.00002 0.00000 2.12125 A12 1.92527 0.00000 -0.00005 0.00004 -0.00001 1.92526 A13 2.21679 -0.00001 -0.00000 -0.00005 -0.00005 2.21674 A14 2.14113 0.00001 0.00005 0.00001 0.00006 2.14119 A15 1.95504 0.00001 -0.00009 0.00006 -0.00003 1.95502 A16 1.87850 0.00000 -0.00000 -0.00001 -0.00001 1.87849 A17 1.90937 -0.00000 -0.00012 0.00006 -0.00006 1.90930 A18 1.92210 -0.00001 0.00010 -0.00006 0.00004 1.92214 A19 1.88454 -0.00000 0.00010 -0.00006 0.00005 1.88459 A20 1.91426 0.00000 0.00001 0.00000 0.00001 1.91428 A21 1.83728 -0.00001 0.00011 0.00004 0.00015 1.83743 A22 1.95485 0.00001 0.00008 -0.00003 0.00005 1.95490 A23 1.95702 0.00000 0.00030 -0.00011 0.00018 1.95721 A24 1.93325 0.00001 -0.00003 0.00005 0.00002 1.93327 A25 1.93962 0.00001 0.00001 0.00014 0.00015 1.93977 A26 1.84409 -0.00003 -0.00045 -0.00008 -0.00053 1.84355 A27 2.09326 -0.00001 0.00009 -0.00009 -0.00001 2.09326 A28 2.12650 -0.00000 -0.00002 0.00002 -0.00000 2.12650 A29 2.06202 0.00001 -0.00006 0.00007 0.00002 2.06204 A30 2.07452 -0.00002 -0.00005 -0.00000 -0.00005 2.07447 A31 2.13804 0.00001 0.00030 -0.00006 0.00024 2.13828 A32 2.06899 0.00000 -0.00025 0.00005 -0.00019 2.06880 A33 2.06455 0.00000 -0.00002 0.00001 -0.00001 2.06454 A34 2.09024 -0.00001 -0.00002 -0.00001 -0.00003 2.09021 A35 2.12709 0.00001 0.00005 -0.00002 0.00004 2.12712 A36 2.07416 -0.00000 0.00012 -0.00010 0.00003 2.07419 A37 2.06315 0.00001 -0.00004 0.00007 0.00003 2.06318 A38 2.14434 -0.00001 -0.00009 0.00002 -0.00006 2.14428 A39 2.08173 0.00001 -0.00022 0.00019 -0.00003 2.08169 A40 2.04918 0.00001 -0.00009 0.00011 0.00002 2.04920 A41 2.09091 -0.00000 -0.00005 0.00005 -0.00000 2.09090 A42 2.14243 -0.00001 0.00014 -0.00015 -0.00001 2.14241 A43 2.22878 -0.00001 0.00015 -0.00009 0.00006 2.22884 A44 2.04251 0.00000 -0.00000 0.00002 0.00002 2.04253 A45 2.01186 0.00001 -0.00015 0.00007 -0.00008 2.01178 A46 1.96756 -0.00000 0.00005 -0.00003 0.00002 1.96757 A47 2.19028 -0.00001 0.00010 -0.00006 0.00005 2.19032 A48 2.12407 0.00001 -0.00013 0.00007 -0.00005 2.12401 A49 1.94907 -0.00001 -0.00001 -0.00003 -0.00004 1.94903 A50 2.09961 0.00001 -0.00013 0.00002 -0.00010 2.09951 A51 2.23447 0.00001 0.00013 0.00001 0.00015 2.23462 A52 1.99628 0.00001 -0.00006 0.00002 -0.00003 1.99625 A53 2.09877 -0.00001 -0.00008 -0.00000 -0.00009 2.09869 A54 2.18808 -0.00000 0.00014 -0.00002 0.00012 2.18820 A55 2.12226 0.00001 0.00001 0.00003 0.00004 2.12230 A56 2.08010 -0.00000 0.00000 -0.00000 -0.00000 2.08010 A57 2.08083 -0.00001 -0.00001 -0.00003 -0.00004 2.08079 A58 2.10484 0.00001 0.00000 0.00002 0.00002 2.10486 A59 2.10877 -0.00000 0.00004 -0.00001 0.00003 2.10879 A60 2.06957 -0.00000 -0.00004 -0.00001 -0.00005 2.06952 A61 2.08922 0.00000 0.00002 -0.00001 0.00002 2.08923 A62 2.09967 0.00000 -0.00002 0.00001 -0.00001 2.09966 A63 2.09430 -0.00000 -0.00000 -0.00001 -0.00001 2.09429 A64 2.09725 -0.00001 -0.00002 -0.00001 -0.00003 2.09722 A65 2.09209 0.00000 0.00002 -0.00000 0.00002 2.09211 A66 2.09384 0.00000 -0.00000 0.00001 0.00001 2.09385 A67 2.08849 0.00001 0.00000 0.00001 0.00002 2.08851 A68 2.09386 -0.00000 -0.00001 -0.00001 -0.00002 2.09384 A69 2.10083 -0.00000 0.00000 -0.00001 -0.00000 2.10083 A70 2.10574 -0.00000 0.00001 0.00001 0.00001 2.10575 A71 2.07880 -0.00000 0.00003 -0.00002 0.00001 2.07881 A72 2.09865 0.00000 -0.00004 0.00002 -0.00003 2.09862 A73 3.14143 0.00000 0.00005 -0.00002 0.00003 3.14145 A74 3.14147 -0.00001 0.00025 -0.00020 0.00005 3.14153 D1 -0.00584 0.00000 -0.00016 0.00025 0.00009 -0.00575 D2 3.08172 0.00000 0.00033 0.00004 0.00037 3.08209 D3 0.00056 -0.00000 0.00034 -0.00028 0.00005 0.00061 D4 3.13440 0.00000 0.00039 -0.00001 0.00037 3.13477 D5 -2.86414 -0.00001 0.00185 -0.00070 0.00115 -2.86299 D6 -0.76195 0.00000 0.00192 -0.00063 0.00129 -0.76066 D7 1.30790 -0.00002 0.00160 -0.00083 0.00077 1.30867 D8 0.00231 0.00000 0.00016 -0.00014 0.00003 0.00234 D9 3.13652 0.00000 -0.00009 0.00009 -0.00000 3.13652 D10 -0.00519 -0.00000 -0.00007 0.00001 -0.00006 -0.00525 D11 3.13754 -0.00000 -0.00012 0.00009 -0.00004 3.13750 D12 -0.00465 0.00000 0.00013 -0.00018 -0.00005 -0.00470 D13 -3.10711 -0.00000 0.00027 -0.00019 0.00008 -3.10703 D14 0.00143 -0.00000 -0.00018 0.00020 0.00002 0.00145 D15 -3.13292 -0.00000 0.00007 -0.00002 0.00005 -3.13287 D16 0.00653 0.00000 -0.00004 0.00011 0.00007 0.00661 D17 -3.13614 0.00000 0.00001 0.00004 0.00005 -3.13609 D18 3.10488 0.00000 -0.00019 0.00012 -0.00007 3.10481 D19 -0.03779 0.00000 -0.00014 0.00005 -0.00009 -0.03788 D20 1.78193 0.00000 -0.00000 -0.00005 -0.00005 1.78187 D21 -0.33336 0.00000 -0.00007 -0.00001 -0.00008 -0.33344 D22 -2.41226 -0.00000 -0.00001 -0.00005 -0.00005 -2.41232 D23 -1.31218 -0.00000 0.00017 -0.00006 0.00011 -1.31207 D24 2.85572 0.00000 0.00010 -0.00002 0.00008 2.85580 D25 0.77682 -0.00000 0.00016 -0.00005 0.00011 0.77693 D26 0.00969 -0.00000 -0.00008 -0.00013 -0.00021 0.00948 D27 -3.08020 -0.00000 -0.00056 0.00007 -0.00049 -3.08069 D28 -0.00942 -0.00000 0.00035 -0.00009 0.00026 -0.00916 D29 -3.14076 0.00000 0.00007 0.00001 0.00007 -3.14069 D30 1.14717 -0.00000 -0.00014 0.00031 0.00017 1.14734 D31 -0.96918 -0.00001 -0.00029 0.00030 0.00001 -0.96917 D32 -3.01351 0.00001 0.00029 0.00028 0.00057 -3.01294 D33 -3.04606 0.00000 -0.00014 0.00031 0.00017 -3.04590 D34 1.12077 -0.00001 -0.00029 0.00029 0.00001 1.12077 D35 -0.92356 0.00001 0.00029 0.00027 0.00057 -0.92300 D36 -0.95630 0.00000 -0.00001 0.00024 0.00023 -0.95607 D37 -3.07266 -0.00001 -0.00016 0.00023 0.00007 -3.07258 D38 1.16620 0.00001 0.00042 0.00021 0.00063 1.16683 D39 -0.04448 -0.00001 0.00059 -0.00012 0.00047 -0.04401 D40 -3.12815 -0.00001 0.00048 -0.00016 0.00032 -3.12783 D41 2.00096 -0.00001 0.00076 -0.00006 0.00070 2.00166 D42 -1.08271 -0.00001 0.00064 -0.00010 0.00055 -1.08217 D43 -2.18005 0.00000 0.00048 0.00009 0.00056 -2.17949 D44 1.01946 0.00000 0.00036 0.00005 0.00041 1.01987 D45 0.09796 -0.00000 -0.00167 0.00008 -0.00159 0.09637 D46 -3.03442 0.00000 -0.00113 0.00013 -0.00099 -3.03541 D47 -1.95303 -0.00000 -0.00200 0.00001 -0.00200 -1.95503 D48 1.19778 -0.00000 -0.00146 0.00006 -0.00140 1.19638 D49 2.23214 -0.00001 -0.00169 -0.00008 -0.00177 2.23037 D50 -0.90023 -0.00001 -0.00115 -0.00002 -0.00117 -0.90141 D51 -3.10855 0.00000 -0.00017 0.00008 -0.00009 -3.10864 D52 -0.02925 -0.00000 -0.00017 -0.00004 -0.00022 -0.02947 D53 -0.02276 0.00000 -0.00005 0.00011 0.00006 -0.02270 D54 3.05654 -0.00000 -0.00006 -0.00001 -0.00007 3.05647 D55 0.05693 -0.00001 0.00041 -0.00028 0.00013 0.05707 D56 -3.12416 -0.00001 0.00034 -0.00006 0.00028 -3.12388 D57 -3.02774 -0.00001 0.00029 -0.00031 -0.00002 -3.02775 D58 0.07435 -0.00001 0.00022 -0.00008 0.00013 0.07449 D59 3.13865 0.00000 -0.00035 0.00025 -0.00010 3.13854 D60 -0.05810 -0.00000 -0.00012 -0.00009 -0.00021 -0.05831 D61 0.05686 0.00001 -0.00037 0.00038 0.00001 0.05686 D62 -3.13989 0.00000 -0.00014 0.00004 -0.00010 -3.13999 D63 -3.10773 -0.00001 0.00039 -0.00033 0.00006 -3.10766 D64 0.09149 -0.00000 0.00048 -0.00021 0.00027 0.09176 D65 0.08981 -0.00000 0.00015 0.00002 0.00017 0.08998 D66 -2.99416 0.00000 0.00024 0.00013 0.00038 -2.99378 D67 -0.03853 0.00000 0.00001 0.00002 0.00003 -0.03850 D68 3.04261 -0.00000 -0.00009 -0.00010 -0.00019 3.04242 D69 3.05796 0.00001 -0.00027 0.00025 -0.00002 3.05793 D70 -0.04323 0.00000 -0.00020 0.00002 -0.00018 -0.04340 D71 0.08201 0.00001 0.00040 0.00033 0.00073 0.08273 D72 -3.11816 0.00001 0.00093 0.00010 0.00103 -3.11713 D73 -3.06867 0.00001 -0.00013 0.00027 0.00014 -3.06853 D74 0.01435 0.00000 0.00040 0.00004 0.00045 0.01480 D75 0.00488 0.00000 -0.00047 0.00028 -0.00019 0.00469 D76 3.13562 0.00000 -0.00017 0.00018 0.00001 3.13562 D77 -3.12821 -0.00000 -0.00052 -0.00002 -0.00054 -3.12875 D78 0.00252 -0.00000 -0.00023 -0.00012 -0.00034 0.00218 D79 -3.07266 -0.00001 -0.00401 -0.00035 -0.00436 -3.07701 D80 0.06901 -0.00001 -0.00384 -0.00035 -0.00418 0.06483 D81 0.08038 -0.00001 -0.00432 -0.00024 -0.00456 0.07582 D82 -3.06113 -0.00001 -0.00415 -0.00024 -0.00439 -3.06552 D83 -3.13869 0.00000 0.00002 -0.00000 0.00002 -3.13867 D84 0.00875 -0.00000 -0.00031 -0.00001 -0.00032 0.00843 D85 0.00282 -0.00000 -0.00015 -0.00000 -0.00015 0.00267 D86 -3.13292 -0.00000 -0.00048 -0.00001 -0.00049 -3.13341 D87 3.13899 -0.00000 -0.00003 0.00000 -0.00003 3.13896 D88 -0.00132 -0.00000 -0.00004 -0.00001 -0.00005 -0.00137 D89 -0.00253 0.00000 0.00014 -0.00000 0.00014 -0.00239 D90 3.14035 0.00000 0.00013 -0.00001 0.00012 3.14047 D91 -0.00102 0.00000 0.00007 0.00000 0.00007 -0.00096 D92 -3.14073 -0.00000 -0.00005 0.00000 -0.00005 -3.14078 D93 3.13484 0.00000 0.00039 0.00001 0.00040 3.13525 D94 -0.00486 0.00000 0.00028 0.00001 0.00029 -0.00458 D95 -0.00110 0.00000 0.00003 0.00000 0.00003 -0.00108 D96 3.14115 0.00000 -0.00005 0.00001 -0.00004 3.14111 D97 3.13861 0.00000 0.00014 0.00000 0.00015 3.13875 D98 -0.00232 0.00000 0.00006 0.00001 0.00008 -0.00225 D99 0.00140 -0.00000 -0.00004 -0.00000 -0.00004 0.00136 D100 -3.14101 -0.00000 -0.00003 0.00001 -0.00002 -3.14103 D101 -3.14086 -0.00000 0.00004 -0.00002 0.00003 -3.14083 D102 -0.00008 -0.00000 0.00005 -0.00001 0.00005 -0.00003 D103 0.00043 -0.00000 -0.00005 0.00000 -0.00004 0.00039 D104 3.14073 0.00000 -0.00003 0.00001 -0.00002 3.14070 D105 -3.14034 -0.00000 -0.00006 -0.00001 -0.00006 -3.14040 D106 -0.00005 0.00000 -0.00005 0.00000 -0.00004 -0.00009 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.022280 0.000006 NO RMS Displacement 0.003843 0.000004 NO Predicted change in Energy=-1.380672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192546 5.353998 7.721464 2 9 0 -0.350127 7.418675 1.479936 3 9 0 2.965195 10.151212 4.812772 4 8 0 2.736739 5.924314 5.047786 5 1 0 1.791194 5.735019 4.983625 6 7 0 5.151037 6.090754 1.620677 7 7 0 4.906229 8.150976 2.520506 8 7 0 4.748788 7.198010 3.464307 9 7 0 1.887644 7.724522 8.747048 10 7 0 -0.109131 9.153948 15.939450 11 6 0 5.145803 7.436695 1.436797 12 6 0 4.892938 5.979802 2.910190 13 6 0 4.422656 7.545756 4.823308 14 6 0 2.924787 7.315601 5.137536 15 6 0 2.020455 8.095327 4.128329 16 6 0 1.197886 7.393247 3.242114 17 6 0 0.434749 8.106066 2.329856 18 6 0 0.413299 9.502216 2.317915 19 6 0 1.257080 10.189616 3.170858 20 6 0 2.054462 9.487171 4.032718 21 6 0 2.574109 7.839593 6.472891 22 6 0 2.210147 7.119063 7.594826 23 6 0 1.756088 5.502031 9.341176 24 6 0 1.639452 6.846869 9.725733 25 6 0 1.266949 7.319449 11.067698 26 6 0 1.075481 6.429390 12.132432 27 6 0 0.721339 6.897063 13.387681 28 6 0 0.554335 8.272417 13.594323 29 6 0 0.745794 9.171764 12.536654 30 6 0 1.099267 8.693703 11.286114 31 6 0 0.188368 8.758799 14.887990 32 1 0 5.329898 7.905411 0.479439 33 1 0 4.802814 5.065826 3.479063 34 1 0 1.175342 6.310564 3.201785 35 1 0 -0.310063 10.000912 1.672917 36 1 0 2.592182 8.917263 6.600171 37 1 0 1.595288 4.619588 9.945803 38 1 0 1.205768 5.361546 11.994427 39 1 0 0.575090 6.203857 14.208613 40 1 0 0.616174 10.236011 12.700283 41 1 0 1.248931 9.380957 10.461077 42 1 0 4.678409 8.593558 4.965749 43 1 0 5.009613 6.927440 5.506962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048741 0.000000 3 F 5.663103 5.437455 0.000000 4 O 2.787464 4.948879 4.239586 0.000000 5 H 2.793209 4.437994 4.572770 0.966438 0.000000 6 N 6.820196 5.660917 5.608448 4.195428 4.767023 7 N 6.499010 5.408173 3.608745 4.006477 4.648360 8 N 5.296993 5.475888 3.704182 2.859728 3.632634 9 N 2.600802 7.609998 4.746416 4.200744 4.258025 10 N 9.341983 14.565260 11.586586 11.711441 11.633160 11 C 7.249578 5.496129 4.849831 4.596752 5.170019 12 C 5.552666 5.621896 4.973598 3.036707 3.738966 13 C 4.263391 5.828700 2.985416 2.349847 3.198291 14 C 3.325770 4.910573 2.854434 1.406804 1.951143 15 C 4.522733 3.618219 2.363822 2.464094 2.520942 16 C 5.021201 2.345690 3.632729 2.790391 2.476812 17 C 6.303425 1.345697 4.092756 4.176882 3.808451 18 C 7.040722 2.371955 3.627352 5.064775 4.816262 19 C 6.705692 3.622216 2.369602 4.889279 4.838888 20 C 5.541573 4.071538 1.370718 3.766937 3.879714 21 C 2.807615 5.801546 2.872721 2.392836 2.694457 22 C 1.769690 6.636012 4.183760 2.862191 2.984873 23 C 1.684007 8.361146 6.601762 4.424161 4.363916 24 C 2.559624 8.501680 6.067410 4.892682 4.873071 25 C 3.989613 9.723681 7.072978 6.351852 6.308819 26 C 4.675568 10.792901 8.426173 7.294318 7.218021 27 C 6.054050 11.967227 9.442110 8.634925 8.551204 28 C 6.759540 12.178067 9.298266 9.127967 9.061586 29 C 6.313041 11.248350 8.095888 8.401960 8.363750 30 C 5.005559 9.994377 6.892763 7.019086 6.996709 31 C 8.183428 13.485615 10.543225 10.552635 10.478966 32 H 8.294553 5.787969 5.423395 5.614180 6.125416 33 H 4.989439 6.007096 5.569270 2.732501 3.432401 34 H 4.730456 2.553376 4.533147 2.448442 1.971162 35 H 8.027563 2.589748 4.539669 6.106668 5.794300 36 H 3.756842 6.092599 2.203761 3.374691 3.658071 37 H 2.417388 9.126359 7.669649 5.195748 5.089772 38 H 4.385431 10.826223 8.809804 7.135573 7.045108 39 H 6.739549 12.819946 10.467857 9.416561 9.316604 40 H 7.148961 11.608932 8.230304 9.035941 9.010350 41 H 4.961077 9.331046 5.953335 6.592849 6.602226 42 H 4.926279 6.230363 2.320515 3.301769 4.062951 43 H 3.913516 6.721984 3.879981 2.526472 3.471883 6 7 8 9 10 6 N 0.000000 7 N 2.261446 0.000000 8 N 2.187874 1.350442 0.000000 9 N 8.006503 6.932788 6.030813 0.000000 10 N 15.558914 14.360636 13.529755 7.600067 0.000000 11 C 1.358454 1.319855 2.079757 8.008633 15.520639 12 C 1.319762 2.205908 1.346052 6.792992 14.312844 13 C 3.592271 2.429615 1.440198 4.674825 12.111648 14 C 4.338748 3.387154 2.478003 3.777758 11.369500 15 C 4.484102 3.303920 2.947864 4.635482 12.048170 16 C 4.466872 3.853139 3.563199 5.557860 12.885291 17 C 5.177623 4.475768 4.552195 6.590663 13.660708 18 C 5.879657 4.696096 5.041829 6.831372 13.635999 19 C 5.862305 4.230284 4.607368 6.129290 12.883171 20 C 5.190603 3.493534 3.580885 5.035838 12.106298 21 C 5.765672 4.599684 3.767285 2.378290 9.926885 22 C 6.737708 5.838016 4.848929 1.340971 8.896773 23 C 8.454489 7.966294 6.809566 2.304292 7.768704 24 C 8.865375 8.017969 6.999766 1.337796 6.854957 25 C 10.287956 9.326859 8.363582 2.436137 5.384511 26 C 11.279265 10.489405 9.445652 3.714539 4.829070 27 C 12.598998 11.712434 10.713742 4.855969 3.506385 28 C 13.009901 11.898873 11.016579 5.057073 2.591699 29 C 12.167881 10.893781 10.110744 4.214196 3.508595 30 C 10.798744 9.572012 8.759952 2.829789 4.829657 31 C 14.414165 13.250748 12.398952 6.455109 1.161989 32 H 2.151138 2.098988 3.122106 8.957410 16.436357 33 H 2.150659 3.232287 2.132919 6.581682 14.003614 34 H 4.284200 4.215540 3.691340 5.766852 13.114222 35 H 6.716820 5.599141 6.054528 7.749528 14.293064 36 H 6.271543 4.752440 4.176173 2.555012 9.724980 37 H 9.171446 8.863864 7.655234 3.341122 7.706443 38 H 11.122571 10.546540 9.417459 4.073583 5.628008 39 H 13.394335 12.615938 11.569278 5.819270 3.488121 40 H 12.669088 11.241877 10.564620 4.853069 3.491295 41 H 10.208062 8.828440 8.122133 2.467717 5.648756 42 H 4.204392 2.495395 2.051057 4.779311 11.985687 43 H 3.977846 3.229032 2.076939 4.569485 11.831977 11 12 13 14 15 11 C 0.000000 12 C 2.087431 0.000000 13 C 3.464576 2.516624 0.000000 14 C 4.317759 3.258688 1.547683 0.000000 15 C 4.176834 3.769677 2.560389 1.563421 0.000000 16 C 4.341326 3.970064 3.594799 2.565315 1.398183 17 C 4.841451 4.973252 4.736524 3.835126 2.397726 18 C 5.238258 5.729342 5.116608 4.363384 2.799980 19 C 5.070277 5.568657 4.443136 3.861221 2.426013 20 C 4.527653 4.649586 3.162668 2.587239 1.395538 21 C 5.669054 4.639895 2.494914 1.476725 2.422582 22 C 6.829369 5.517345 3.571915 2.566634 3.606338 23 C 8.815458 7.171169 5.630145 4.724985 5.828280 24 C 9.019360 7.601881 5.680532 4.787833 5.747585 25 C 10.383328 9.027036 7.000151 6.157537 7.023147 26 C 11.488202 9.991238 8.116228 7.289298 8.230065 27 C 12.755027 11.314655 9.352489 8.549576 9.426513 28 C 13.022498 11.757137 9.613671 8.834692 9.580497 29 C 12.065544 10.957017 8.698214 7.933492 8.572246 30 C 10.722107 9.587143 7.357348 6.560236 7.241583 31 C 14.396482 13.165238 10.986287 10.229475 10.934671 32 H 1.081721 3.131686 4.452149 5.275443 4.929795 33 H 3.147937 1.080319 2.846325 3.367344 4.164245 34 H 4.488643 3.743655 3.834069 2.796031 2.181302 35 H 6.033029 6.691143 6.192850 5.447819 3.884793 36 H 5.947562 5.247677 2.896362 2.194368 2.666918 37 H 9.640821 7.888253 6.541898 5.670581 6.790032 38 H 11.458345 9.823483 8.157456 7.334188 8.367363 39 H 13.620961 12.097453 10.231735 9.436179 10.357550 40 H 12.458724 11.500084 9.152787 8.429331 8.946112 41 H 10.020149 9.047791 6.724949 5.950989 6.507825 42 H 3.743032 3.332127 1.087929 2.176666 2.830940 43 H 4.104160 2.766741 1.092802 2.152590 3.492800 16 17 18 19 20 16 C 0.000000 17 C 1.386616 0.000000 18 C 2.432585 1.396366 0.000000 19 C 2.797903 2.392633 1.382750 0.000000 20 C 2.396517 2.725924 2.373646 1.368229 0.000000 21 C 3.539934 4.670397 4.969632 4.261525 2.989815 22 C 4.477270 5.643237 6.062497 5.468832 4.280279 23 C 6.409902 7.595100 8.193337 7.765004 6.644554 24 C 6.521566 7.598414 7.964301 7.367941 6.289185 25 C 7.826237 8.812560 9.058250 8.402264 7.403387 26 C 8.943252 9.965555 10.305605 9.720190 8.712852 27 C 10.168866 11.127413 11.376354 10.747623 9.798021 28 C 10.409387 11.266331 11.344148 10.621588 9.754502 29 C 9.473963 10.266995 10.229486 9.434807 8.609821 30 C 8.149040 9.000082 9.030662 8.253487 7.358923 31 C 11.769039 12.577500 12.594048 11.852450 11.038558 32 H 4.996820 5.237059 5.486595 5.389728 5.084903 33 H 4.297503 5.444605 6.348043 6.238624 5.235290 34 H 1.083668 2.128982 3.398320 3.880036 3.399137 35 H 3.396499 2.139335 1.089941 2.176091 3.379877 36 H 3.942491 4.852644 4.840189 3.893786 2.684354 37 H 7.265711 8.456065 9.133555 8.777214 7.672599 38 H 8.985035 10.076249 10.555001 10.058243 9.007212 39 H 11.048376 12.030917 12.340747 11.755144 10.794328 40 H 9.893263 10.588453 10.410244 9.551066 8.817942 41 H 7.487791 8.270731 8.186823 7.334936 6.479503 42 H 4.065182 5.019386 5.101749 4.180254 2.924754 43 H 4.458226 5.693202 6.158376 5.493694 4.178341 21 22 23 24 25 21 C 0.000000 22 C 1.382161 0.000000 23 C 3.789514 2.422953 0.000000 24 C 3.527048 2.222734 1.403595 0.000000 25 C 4.805358 3.604250 2.554044 1.470700 0.000000 26 C 6.022039 4.727894 3.018994 2.506901 1.400901 27 C 7.220488 5.985232 4.403524 3.775621 2.420418 28 C 7.414959 6.329764 5.216178 4.263292 2.792813 29 C 6.471988 5.547934 4.969780 3.755667 2.420848 30 C 5.106053 4.164031 3.794861 2.477374 1.401569 31 C 8.794918 7.743808 6.620531 5.692979 4.222522 32 H 6.596982 7.808964 9.852854 10.011686 11.356150 33 H 4.650152 5.279887 6.620966 7.224947 8.669979 34 H 3.872287 4.585117 6.219575 6.562386 7.930878 35 H 6.002458 7.051632 9.127492 8.865463 9.896420 36 H 1.085311 2.090170 4.458248 3.868250 4.926261 37 H 4.836077 3.486047 1.081728 2.238562 2.942057 38 H 6.204871 4.842947 2.713361 2.746131 2.167014 39 H 8.155556 6.874095 5.057594 4.652154 3.404197 40 H 6.953901 6.190461 5.915537 4.623995 3.405169 41 H 4.476329 3.775644 4.069085 2.667365 2.148983 42 H 2.695927 3.895959 6.102611 5.911314 7.105997 43 H 2.774297 3.497557 5.226702 5.400232 6.714387 26 27 28 29 30 26 C 0.000000 27 C 1.385564 0.000000 28 C 2.409454 1.400782 0.000000 29 C 2.791542 2.428808 1.401480 0.000000 30 C 2.417423 2.790578 2.408788 1.384679 0.000000 31 C 3.715672 2.449703 1.429710 2.451539 3.715842 32 H 12.492836 13.743300 13.962123 12.961253 11.632019 33 H 9.520142 10.871641 11.430236 10.740488 9.371649 34 H 8.931995 10.212863 10.594308 9.772960 8.428613 35 H 11.138983 12.162786 12.077036 10.946374 9.803498 36 H 6.252663 7.324722 7.313468 6.222198 4.923092 37 H 2.885641 4.218673 5.266729 5.306265 4.317508 38 H 1.084578 2.129235 3.384849 3.875996 3.408272 39 H 2.147506 1.084366 2.157944 3.410726 3.874930 40 H 3.876053 3.410595 2.158434 1.084527 2.147549 41 H 3.396360 3.874674 3.395373 2.145910 1.084161 42 H 8.308192 9.458617 9.568877 8.550929 7.264111 43 H 7.721548 8.971954 9.330803 8.522541 7.197853 31 32 33 34 35 31 C 0.000000 32 H 15.322204 0.000000 33 H 12.848921 4.163989 0.000000 34 H 11.980624 5.216804 3.845101 0.000000 35 H 13.282674 6.133895 7.332035 4.261752 0.000000 36 H 8.630838 6.781025 5.427870 4.511246 5.820237 37 H 6.598310 10.693737 7.232295 6.965453 10.051351 38 H 4.577023 12.492984 9.248655 8.843761 11.417312 39 H 2.671860 14.628523 11.588443 11.023699 13.128015 40 H 2.674180 13.304131 11.370561 10.292874 11.068693 41 H 4.594500 10.884145 8.944213 7.882261 8.946874 42 H 10.892136 4.585298 3.830223 4.538183 6.140703 43 H 10.705231 5.131764 2.760570 4.516194 7.241898 36 37 38 39 40 36 H 0.000000 37 H 5.536882 0.000000 38 H 6.607818 2.213388 0.000000 39 H 8.325840 4.660714 2.451502 0.000000 40 H 6.546378 6.331669 4.960470 4.305231 0.000000 41 H 4.114113 4.801676 4.302172 4.959037 2.479021 42 H 2.669918 7.078066 8.479826 10.391267 8.889455 43 H 3.316395 6.056989 7.681697 9.793227 9.054988 41 42 43 41 H 0.000000 42 H 6.525331 0.000000 43 H 6.686234 1.782851 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168297 0.0585061 0.0553980 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6013268182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.004665 -0.002775 0.001719 Rot= 1.000000 0.000049 -0.000014 -0.000173 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2314 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2836 2589. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987761 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020957 -0.000019311 -0.000034088 2 9 0.000001074 0.000014698 0.000023494 3 9 0.000013236 0.000024089 0.000017907 4 8 -0.000006112 0.000003648 -0.000017046 5 1 0.000002323 -0.000003552 0.000021215 6 7 -0.000007435 -0.000013497 0.000033337 7 7 0.000003282 0.000019430 0.000014545 8 7 -0.000019837 0.000019336 0.000010455 9 7 -0.000009252 -0.000013532 -0.000012199 10 7 -0.000005402 0.000001467 0.000003750 11 6 -0.000005891 -0.000025306 0.000017830 12 6 0.000019306 -0.000013475 -0.000059726 13 6 0.000025932 0.000005112 -0.000025218 14 6 0.000065318 -0.000019855 -0.000000441 15 6 -0.000040275 0.000036320 -0.000023270 16 6 -0.000018720 -0.000015628 0.000002621 17 6 0.000010360 -0.000044046 -0.000012708 18 6 -0.000002653 0.000043288 0.000003656 19 6 0.000012661 -0.000028823 -0.000001925 20 6 -0.000041284 -0.000009731 -0.000015411 21 6 -0.000025085 0.000019476 0.000020398 22 6 -0.000014507 0.000032463 0.000001514 23 6 -0.000017566 0.000017155 0.000053598 24 6 0.000018382 -0.000025126 -0.000037486 25 6 0.000001845 -0.000019268 0.000009171 26 6 -0.000008434 0.000004689 0.000021496 27 6 0.000007918 -0.000023716 -0.000014910 28 6 -0.000012210 0.000019719 0.000024065 29 6 0.000006530 -0.000007923 -0.000021789 30 6 -0.000000567 0.000032510 0.000021298 31 6 0.000020798 -0.000007651 -0.000017149 32 1 -0.000005121 0.000001191 0.000007021 33 1 0.000000456 0.000001091 -0.000009314 34 1 0.000011377 0.000005786 0.000000664 35 1 0.000005195 -0.000001666 0.000002605 36 1 0.000007006 -0.000007966 -0.000008609 37 1 0.000005714 0.000006571 -0.000000828 38 1 -0.000001232 0.000005243 0.000002329 39 1 0.000001792 0.000001650 0.000000557 40 1 0.000001207 0.000001378 0.000000469 41 1 0.000001182 -0.000005092 0.000001348 42 1 -0.000009678 -0.000010320 -0.000000508 43 1 -0.000012587 -0.000000823 -0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065318 RMS 0.000018824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051684 RMS 0.000010533 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.69D-07 DEPred=-1.38D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.01D-02 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00258 0.00816 0.01028 0.01188 Eigenvalues --- 0.01217 0.01493 0.01565 0.01727 0.01787 Eigenvalues --- 0.01799 0.01848 0.02021 0.02044 0.02074 Eigenvalues --- 0.02076 0.02093 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02182 0.02208 0.02215 0.02220 Eigenvalues --- 0.02263 0.02294 0.02300 0.02379 0.02447 Eigenvalues --- 0.02493 0.02536 0.02542 0.03554 0.04496 Eigenvalues --- 0.05512 0.06171 0.06572 0.06909 0.07406 Eigenvalues --- 0.08346 0.08445 0.09491 0.12028 0.12902 Eigenvalues --- 0.15797 0.15948 0.15979 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16022 0.16062 0.16238 Eigenvalues --- 0.16442 0.17686 0.20225 0.22039 0.22147 Eigenvalues --- 0.22722 0.22998 0.23574 0.23598 0.23766 Eigenvalues --- 0.23909 0.24020 0.24749 0.24926 0.24952 Eigenvalues --- 0.25001 0.25059 0.25331 0.25866 0.26459 Eigenvalues --- 0.27823 0.28221 0.31493 0.32577 0.34348 Eigenvalues --- 0.34602 0.34826 0.34956 0.35202 0.35323 Eigenvalues --- 0.35368 0.35391 0.35446 0.35529 0.35751 Eigenvalues --- 0.35808 0.35873 0.36449 0.37260 0.38712 Eigenvalues --- 0.40252 0.41195 0.41647 0.42183 0.42465 Eigenvalues --- 0.43446 0.44576 0.44756 0.45548 0.46341 Eigenvalues --- 0.46684 0.46851 0.46994 0.47545 0.48910 Eigenvalues --- 0.49341 0.50227 0.51710 0.52331 0.53815 Eigenvalues --- 0.54082 0.54547 0.55167 0.57080 0.58702 Eigenvalues --- 0.61150 0.71071 1.27070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.06887270D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72560 0.07995 -0.90984 -0.26791 0.37219 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00335516 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34423 0.00002 -0.00019 0.00009 -0.00010 3.34413 R2 3.18231 0.00004 0.00004 0.00007 0.00011 3.18242 R3 2.54300 -0.00002 0.00003 -0.00005 -0.00001 2.54298 R4 2.59028 0.00003 -0.00011 0.00001 -0.00009 2.59019 R5 1.82630 -0.00000 0.00007 -0.00005 0.00002 1.82632 R6 2.65847 -0.00000 -0.00025 0.00007 -0.00018 2.65829 R7 2.56711 -0.00000 -0.00006 0.00002 -0.00004 2.56706 R8 2.49399 -0.00005 0.00003 -0.00003 -0.00000 2.49399 R9 2.55197 -0.00002 -0.00004 0.00002 -0.00002 2.55195 R10 2.49416 0.00000 0.00003 -0.00001 0.00002 2.49419 R11 2.54367 0.00003 -0.00002 0.00003 0.00001 2.54368 R12 2.72158 -0.00002 0.00002 -0.00001 0.00001 2.72159 R13 2.53407 -0.00001 0.00001 -0.00004 -0.00003 2.53404 R14 2.52807 0.00000 -0.00001 0.00005 0.00004 2.52811 R15 2.19584 0.00001 -0.00002 0.00002 -0.00001 2.19583 R16 2.04416 -0.00001 0.00001 -0.00001 0.00000 2.04416 R17 2.04151 -0.00001 0.00002 -0.00002 -0.00000 2.04151 R18 2.92470 -0.00000 -0.00003 -0.00002 -0.00006 2.92464 R19 2.05589 -0.00001 0.00002 -0.00004 -0.00002 2.05587 R20 2.06510 -0.00001 0.00003 -0.00002 0.00001 2.06510 R21 2.95444 0.00004 0.00025 0.00003 0.00028 2.95472 R22 2.79061 0.00002 -0.00011 0.00004 -0.00006 2.79054 R23 2.64218 -0.00000 0.00010 -0.00006 0.00004 2.64223 R24 2.63718 0.00000 -0.00004 0.00003 -0.00002 2.63717 R25 2.62032 -0.00001 -0.00002 -0.00001 -0.00003 2.62030 R26 2.04784 -0.00001 0.00002 -0.00002 0.00000 2.04784 R27 2.63875 0.00003 -0.00006 0.00009 0.00003 2.63878 R28 2.61302 -0.00002 -0.00003 -0.00004 -0.00007 2.61295 R29 2.05969 -0.00001 0.00002 -0.00002 -0.00001 2.05969 R30 2.58558 -0.00003 0.00011 -0.00009 0.00003 2.58560 R31 2.61191 -0.00000 0.00006 0.00002 0.00008 2.61199 R32 2.05094 -0.00001 0.00002 -0.00002 -0.00000 2.05094 R33 2.65241 -0.00003 0.00005 -0.00009 -0.00004 2.65237 R34 2.04417 -0.00001 0.00001 -0.00002 -0.00000 2.04417 R35 2.77922 0.00003 -0.00001 0.00006 0.00004 2.77926 R36 2.64732 0.00001 -0.00000 0.00001 0.00001 2.64733 R37 2.64858 0.00002 -0.00001 0.00002 0.00002 2.64860 R38 2.61834 -0.00002 -0.00002 -0.00000 -0.00002 2.61831 R39 2.04956 -0.00001 0.00001 -0.00003 -0.00001 2.04954 R40 2.64709 0.00001 -0.00002 0.00002 0.00000 2.64710 R41 2.04916 -0.00000 0.00002 -0.00001 0.00001 2.04916 R42 2.64841 0.00001 -0.00003 0.00002 -0.00001 2.64840 R43 2.70176 -0.00002 0.00006 -0.00006 0.00000 2.70176 R44 2.61666 -0.00002 0.00002 -0.00002 -0.00000 2.61666 R45 2.04946 0.00000 0.00002 -0.00001 0.00001 2.04947 R46 2.04877 -0.00000 0.00000 -0.00001 -0.00001 2.04876 A1 1.55453 -0.00000 0.00004 -0.00001 0.00003 1.55456 A2 1.90575 0.00001 0.00006 -0.00000 0.00006 1.90581 A3 1.78728 -0.00001 -0.00003 0.00003 -0.00000 1.78728 A4 1.78555 -0.00002 -0.00007 0.00005 -0.00002 1.78553 A5 1.91608 0.00000 0.00006 -0.00005 0.00001 1.91608 A6 2.11238 -0.00002 0.00002 -0.00002 0.00000 2.11238 A7 2.25393 0.00001 -0.00008 0.00007 -0.00001 2.25392 A8 1.95735 0.00001 -0.00001 0.00003 0.00003 1.95738 A9 2.01059 0.00002 0.00007 -0.00005 0.00002 2.01061 A10 2.15131 -0.00001 -0.00003 0.00004 0.00000 2.15132 A11 2.12125 -0.00002 -0.00003 0.00001 -0.00002 2.12123 A12 1.92526 0.00001 -0.00002 0.00002 -0.00000 1.92525 A13 2.21674 -0.00001 -0.00008 0.00002 -0.00006 2.21667 A14 2.14119 0.00000 0.00010 -0.00004 0.00006 2.14126 A15 1.95502 0.00001 -0.00004 0.00005 0.00001 1.95503 A16 1.87849 0.00000 0.00002 0.00001 0.00003 1.87852 A17 1.90930 0.00000 -0.00010 0.00006 -0.00004 1.90926 A18 1.92214 -0.00001 0.00003 -0.00001 0.00001 1.92215 A19 1.88459 -0.00001 0.00004 -0.00009 -0.00004 1.88455 A20 1.91428 0.00000 0.00005 -0.00002 0.00003 1.91431 A21 1.83743 -0.00001 0.00019 -0.00011 0.00007 1.83750 A22 1.95490 0.00001 0.00012 -0.00013 -0.00002 1.95488 A23 1.95721 -0.00000 0.00026 -0.00010 0.00016 1.95737 A24 1.93327 0.00001 -0.00007 0.00015 0.00008 1.93335 A25 1.93977 0.00002 0.00009 0.00019 0.00028 1.94005 A26 1.84355 -0.00002 -0.00058 0.00002 -0.00056 1.84300 A27 2.09326 -0.00002 0.00002 -0.00012 -0.00010 2.09316 A28 2.12650 0.00001 -0.00007 0.00009 0.00002 2.12652 A29 2.06204 0.00001 0.00004 0.00004 0.00008 2.06211 A30 2.07447 -0.00001 -0.00009 0.00004 -0.00004 2.07443 A31 2.13828 -0.00000 0.00027 -0.00014 0.00012 2.13840 A32 2.06880 0.00001 -0.00019 0.00010 -0.00009 2.06871 A33 2.06454 0.00000 -0.00000 0.00001 0.00001 2.06455 A34 2.09021 -0.00000 -0.00007 0.00003 -0.00003 2.09017 A35 2.12712 -0.00000 0.00007 -0.00005 0.00001 2.12714 A36 2.07419 -0.00001 0.00002 -0.00005 -0.00003 2.07416 A37 2.06318 0.00001 0.00006 -0.00000 0.00005 2.06324 A38 2.14428 0.00000 -0.00008 0.00005 -0.00003 2.14424 A39 2.08169 0.00001 -0.00003 0.00012 0.00009 2.08179 A40 2.04920 0.00001 0.00000 0.00009 0.00010 2.04930 A41 2.09090 -0.00001 0.00002 -0.00001 0.00001 2.09091 A42 2.14241 -0.00000 -0.00002 -0.00009 -0.00011 2.14230 A43 2.22884 -0.00002 0.00005 -0.00002 0.00004 2.22888 A44 2.04253 0.00000 0.00003 -0.00003 -0.00001 2.04252 A45 2.01178 0.00002 -0.00008 0.00005 -0.00003 2.01175 A46 1.96757 -0.00001 0.00003 -0.00004 -0.00001 1.96757 A47 2.19032 -0.00001 0.00004 -0.00003 0.00002 2.19034 A48 2.12401 0.00002 -0.00007 0.00006 -0.00001 2.12400 A49 1.94903 -0.00001 -0.00006 0.00000 -0.00005 1.94898 A50 2.09951 0.00001 -0.00009 0.00000 -0.00008 2.09943 A51 2.23462 0.00000 0.00014 -0.00000 0.00014 2.23476 A52 1.99625 0.00001 -0.00001 0.00001 0.00000 1.99625 A53 2.09869 0.00000 -0.00010 0.00001 -0.00009 2.09860 A54 2.18820 -0.00001 0.00011 -0.00002 0.00009 2.18829 A55 2.12230 0.00001 0.00003 0.00003 0.00007 2.12237 A56 2.08010 -0.00000 0.00001 -0.00002 -0.00001 2.08008 A57 2.08079 -0.00001 -0.00004 -0.00001 -0.00006 2.08073 A58 2.10486 0.00000 0.00002 0.00001 0.00004 2.10490 A59 2.10879 -0.00000 0.00002 0.00000 0.00002 2.10881 A60 2.06952 -0.00000 -0.00004 -0.00002 -0.00006 2.06946 A61 2.08923 -0.00000 0.00002 -0.00001 0.00001 2.08924 A62 2.09966 0.00000 -0.00000 0.00001 0.00000 2.09967 A63 2.09429 -0.00000 -0.00002 0.00000 -0.00001 2.09427 A64 2.09722 -0.00000 -0.00004 0.00000 -0.00003 2.09719 A65 2.09211 -0.00000 0.00003 -0.00001 0.00002 2.09213 A66 2.09385 0.00000 0.00001 0.00001 0.00002 2.09387 A67 2.08851 0.00000 0.00003 -0.00000 0.00002 2.08853 A68 2.09384 -0.00000 -0.00002 0.00001 -0.00002 2.09383 A69 2.10083 -0.00000 -0.00000 -0.00000 -0.00001 2.10083 A70 2.10575 0.00000 0.00001 0.00001 0.00002 2.10577 A71 2.07881 -0.00000 0.00001 -0.00002 -0.00001 2.07880 A72 2.09862 0.00000 -0.00002 0.00001 -0.00001 2.09861 A73 3.14145 -0.00000 0.00008 -0.00008 -0.00000 3.14145 A74 3.14153 -0.00001 0.00052 -0.00053 -0.00000 3.14152 D1 -0.00575 0.00000 0.00018 -0.00011 0.00007 -0.00569 D2 3.08209 -0.00000 0.00043 -0.00030 0.00013 3.08222 D3 0.00061 -0.00000 -0.00005 0.00010 0.00006 0.00067 D4 3.13477 0.00000 0.00032 0.00009 0.00041 3.13518 D5 -2.86299 -0.00001 0.00058 -0.00031 0.00028 -2.86272 D6 -0.76066 0.00000 0.00068 -0.00027 0.00041 -0.76025 D7 1.30867 -0.00003 0.00020 -0.00041 -0.00020 1.30847 D8 0.00234 0.00000 -0.00014 0.00015 0.00001 0.00235 D9 3.13652 0.00000 -0.00003 0.00001 -0.00001 3.13650 D10 -0.00525 0.00000 0.00009 -0.00006 0.00003 -0.00522 D11 3.13750 -0.00000 -0.00004 0.00002 -0.00002 3.13748 D12 -0.00470 0.00000 -0.00006 0.00013 0.00007 -0.00463 D13 -3.10703 -0.00000 0.00005 0.00000 0.00005 -3.10698 D14 0.00145 -0.00000 0.00012 -0.00017 -0.00005 0.00139 D15 -3.13287 -0.00000 0.00001 -0.00004 -0.00002 -3.13290 D16 0.00661 -0.00000 -0.00002 -0.00004 -0.00007 0.00654 D17 -3.13609 -0.00000 0.00010 -0.00011 -0.00001 -3.13610 D18 3.10481 0.00000 -0.00013 0.00009 -0.00005 3.10477 D19 -0.03788 0.00000 -0.00001 0.00002 0.00001 -0.03787 D20 1.78187 0.00000 -0.00002 0.00008 0.00006 1.78194 D21 -0.33344 0.00000 -0.00004 0.00006 0.00002 -0.33342 D22 -2.41232 -0.00000 -0.00006 0.00005 -0.00001 -2.41233 D23 -1.31207 0.00000 0.00010 -0.00006 0.00004 -1.31203 D24 2.85580 0.00000 0.00008 -0.00008 -0.00000 2.85580 D25 0.77693 -0.00001 0.00006 -0.00010 -0.00003 0.77689 D26 0.00948 -0.00000 -0.00027 0.00009 -0.00017 0.00930 D27 -3.08069 0.00000 -0.00051 0.00028 -0.00023 -3.08092 D28 -0.00916 -0.00000 0.00024 -0.00001 0.00022 -0.00894 D29 -3.14069 -0.00000 0.00010 -0.00005 0.00005 -3.14064 D30 1.14734 0.00000 -0.00017 -0.00011 -0.00028 1.14707 D31 -0.96917 -0.00001 -0.00039 0.00004 -0.00035 -0.96952 D32 -3.01294 -0.00000 0.00031 -0.00019 0.00012 -3.01282 D33 -3.04590 0.00000 -0.00015 -0.00007 -0.00023 -3.04612 D34 1.12077 -0.00000 -0.00037 0.00008 -0.00030 1.12048 D35 -0.92300 0.00000 0.00033 -0.00016 0.00017 -0.92283 D36 -0.95607 0.00000 -0.00005 -0.00016 -0.00021 -0.95628 D37 -3.07258 -0.00001 -0.00027 -0.00001 -0.00028 -3.07286 D38 1.16683 0.00000 0.00043 -0.00024 0.00019 1.16702 D39 -0.04401 -0.00001 0.00034 0.00002 0.00035 -0.04365 D40 -3.12783 -0.00001 0.00037 -0.00013 0.00024 -3.12759 D41 2.00166 -0.00001 0.00060 -0.00011 0.00048 2.00214 D42 -1.08217 -0.00001 0.00063 -0.00026 0.00037 -1.08180 D43 -2.17949 0.00001 0.00032 0.00021 0.00052 -2.17896 D44 1.01987 0.00001 0.00035 0.00006 0.00041 1.02028 D45 0.09637 0.00000 -0.00151 0.00034 -0.00117 0.09520 D46 -3.03541 0.00000 -0.00089 0.00025 -0.00064 -3.03606 D47 -1.95503 0.00001 -0.00198 0.00042 -0.00156 -1.95658 D48 1.19638 0.00001 -0.00136 0.00033 -0.00103 1.19535 D49 2.23037 -0.00001 -0.00159 0.00013 -0.00146 2.22891 D50 -0.90141 -0.00001 -0.00097 0.00004 -0.00093 -0.90234 D51 -3.10864 0.00000 0.00004 0.00003 0.00007 -3.10857 D52 -0.02947 -0.00000 -0.00017 0.00001 -0.00016 -0.02963 D53 -0.02270 0.00000 0.00001 0.00017 0.00017 -0.02253 D54 3.05647 -0.00000 -0.00021 0.00015 -0.00005 3.05642 D55 0.05707 -0.00000 0.00010 -0.00011 -0.00001 0.05706 D56 -3.12388 -0.00001 0.00004 -0.00006 -0.00002 -3.12390 D57 -3.02775 -0.00000 0.00014 -0.00025 -0.00011 -3.02786 D58 0.07449 -0.00001 0.00007 -0.00019 -0.00013 0.07436 D59 3.13854 0.00001 -0.00005 0.00008 0.00003 3.13858 D60 -0.05831 0.00000 -0.00010 -0.00005 -0.00016 -0.05847 D61 0.05686 0.00001 0.00014 0.00010 0.00024 0.05711 D62 -3.13999 0.00001 0.00008 -0.00003 0.00005 -3.13994 D63 -3.10766 -0.00001 0.00007 -0.00019 -0.00012 -3.10778 D64 0.09176 -0.00001 0.00020 -0.00010 0.00010 0.09186 D65 0.08998 -0.00000 0.00013 -0.00005 0.00007 0.09005 D66 -2.99378 -0.00000 0.00026 0.00004 0.00029 -2.99348 D67 -0.03850 -0.00000 -0.00005 0.00003 -0.00001 -0.03851 D68 3.04242 -0.00000 -0.00018 -0.00006 -0.00024 3.04218 D69 3.05793 0.00000 -0.00012 0.00015 0.00003 3.05797 D70 -0.04340 0.00001 -0.00005 0.00009 0.00004 -0.04336 D71 0.08273 0.00001 0.00082 0.00014 0.00096 0.08369 D72 -3.11713 0.00000 0.00109 -0.00007 0.00103 -3.11610 D73 -3.06853 0.00001 0.00021 0.00023 0.00044 -3.06808 D74 0.01480 0.00000 0.00049 0.00002 0.00051 0.01530 D75 0.00469 0.00000 -0.00010 -0.00007 -0.00017 0.00452 D76 3.13562 0.00000 0.00004 -0.00003 0.00001 3.13563 D77 -3.12875 -0.00000 -0.00049 -0.00006 -0.00056 -3.12931 D78 0.00218 -0.00000 -0.00035 -0.00002 -0.00038 0.00180 D79 -3.07701 -0.00001 -0.00404 -0.00021 -0.00425 -3.08126 D80 0.06483 -0.00001 -0.00385 -0.00025 -0.00410 0.06073 D81 0.07582 -0.00001 -0.00419 -0.00025 -0.00444 0.07138 D82 -3.06552 -0.00001 -0.00400 -0.00029 -0.00429 -3.06982 D83 -3.13867 0.00000 0.00003 -0.00002 0.00001 -3.13866 D84 0.00843 -0.00000 -0.00028 -0.00003 -0.00031 0.00812 D85 0.00267 -0.00000 -0.00015 0.00002 -0.00014 0.00254 D86 -3.13341 -0.00000 -0.00047 0.00001 -0.00046 -3.13387 D87 3.13896 -0.00000 -0.00004 0.00002 -0.00002 3.13895 D88 -0.00137 -0.00000 -0.00006 0.00002 -0.00004 -0.00141 D89 -0.00239 0.00000 0.00014 -0.00002 0.00013 -0.00226 D90 3.14047 0.00000 0.00012 -0.00002 0.00010 3.14057 D91 -0.00096 -0.00000 0.00007 -0.00001 0.00006 -0.00090 D92 -3.14078 -0.00000 -0.00004 -0.00001 -0.00005 -3.14083 D93 3.13525 0.00000 0.00038 -0.00001 0.00037 3.13562 D94 -0.00458 0.00000 0.00027 -0.00000 0.00026 -0.00431 D95 -0.00108 0.00000 0.00002 0.00001 0.00003 -0.00105 D96 3.14111 0.00000 -0.00006 0.00003 -0.00003 3.14108 D97 3.13875 0.00000 0.00013 0.00001 0.00014 3.13889 D98 -0.00225 0.00000 0.00005 0.00003 0.00008 -0.00216 D99 0.00136 -0.00000 -0.00003 -0.00001 -0.00004 0.00132 D100 -3.14103 0.00000 -0.00003 0.00001 -0.00002 -3.14104 D101 -3.14083 -0.00000 0.00005 -0.00003 0.00002 -3.14081 D102 -0.00003 -0.00000 0.00005 -0.00001 0.00004 0.00001 D103 0.00039 0.00000 -0.00005 0.00001 -0.00004 0.00035 D104 3.14070 0.00000 -0.00003 0.00001 -0.00001 3.14069 D105 -3.14040 -0.00000 -0.00006 -0.00001 -0.00006 -3.14047 D106 -0.00009 -0.00000 -0.00003 -0.00001 -0.00004 -0.00013 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.019924 0.000006 NO RMS Displacement 0.003355 0.000004 NO Predicted change in Energy=-1.022064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194931 5.353760 7.721821 2 9 0 -0.352673 7.416841 1.484050 3 9 0 2.965330 10.151221 4.812709 4 8 0 2.739511 5.924109 5.047929 5 1 0 1.794035 5.734218 4.984364 6 7 0 5.150777 6.091754 1.619012 7 7 0 4.905408 8.151907 2.518858 8 7 0 4.749407 7.198936 3.462879 9 7 0 1.888994 7.724251 8.747008 10 7 0 -0.111998 9.154931 15.937937 11 6 0 5.144469 7.437651 1.435006 12 6 0 4.893919 5.980763 2.908770 13 6 0 4.424203 7.546595 4.822130 14 6 0 2.926806 7.315400 5.137696 15 6 0 2.020843 8.094797 4.129466 16 6 0 1.197483 7.392223 3.244340 17 6 0 0.432991 8.104625 2.332912 18 6 0 0.410840 9.500779 2.320917 19 6 0 1.255293 10.188585 3.172808 20 6 0 2.054076 9.486648 4.033806 21 6 0 2.576505 7.839301 6.473148 22 6 0 2.212202 7.118762 7.595019 23 6 0 1.757511 5.501808 9.341334 24 6 0 1.640292 6.846647 9.725636 25 6 0 1.266927 7.319435 11.067312 26 6 0 1.069957 6.429219 12.130918 27 6 0 0.715103 6.897137 13.385861 28 6 0 0.552836 8.272928 13.593377 29 6 0 0.749708 9.172423 12.536838 30 6 0 1.103858 8.694116 11.286587 31 6 0 0.186116 8.759573 14.886733 32 1 0 5.327393 7.906399 0.477439 33 1 0 4.804917 5.066751 3.477760 34 1 0 1.175392 6.309530 3.203979 35 1 0 -0.313653 9.999134 1.676931 36 1 0 2.594688 8.916960 6.600498 37 1 0 1.596968 4.619320 9.945960 38 1 0 1.196160 5.360983 11.992221 39 1 0 0.564547 6.203774 14.205886 40 1 0 0.623736 10.237012 12.701123 41 1 0 1.257673 9.381512 10.462436 42 1 0 4.679349 8.594577 4.964274 43 1 0 5.012170 6.928706 5.505308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046728 0.000000 3 F 5.663222 5.437458 0.000000 4 O 2.787753 4.948847 4.239669 0.000000 5 H 2.792694 4.437541 4.572889 0.966449 0.000000 6 N 6.820992 5.662334 5.608489 4.195208 4.766669 7 N 6.499780 5.409119 3.608727 4.006294 4.648073 8 N 5.297982 5.476721 3.704181 2.859589 3.632429 9 N 2.600738 7.607241 4.746303 4.200842 4.257551 10 N 9.342130 14.560004 11.585907 11.711601 11.632498 11 C 7.250270 5.497400 4.849844 4.596503 5.169626 12 C 5.553659 5.623066 4.973646 3.036558 3.738737 13 C 4.264551 5.829079 2.985377 2.349815 3.198252 14 C 3.325864 4.910642 2.854642 1.406708 1.951107 15 C 4.522014 3.618208 2.363843 2.464132 2.520839 16 C 5.019768 2.345679 3.632786 2.790366 2.476397 17 C 6.301749 1.345690 4.092761 4.176842 3.808080 18 C 7.039212 2.371939 3.627330 5.064767 4.816031 19 C 6.704623 3.622158 2.369578 4.889247 4.838736 20 C 5.540944 4.071585 1.370668 3.766955 3.879679 21 C 2.807614 5.800832 2.872841 2.392860 2.694460 22 C 1.769636 6.634106 4.183808 2.862327 2.984518 23 C 1.684066 8.358058 6.601842 4.424476 4.363317 24 C 2.559612 8.498280 6.067354 4.892883 4.872453 25 C 3.989660 9.719645 7.072739 6.352040 6.308171 26 C 4.675716 10.786800 8.426263 7.294606 7.216686 27 C 6.054193 11.960909 9.442008 8.635168 8.549949 28 C 6.759674 12.173275 9.297755 9.128153 9.060946 29 C 6.313102 11.245507 8.095011 8.402061 8.363716 30 C 5.005595 9.992129 6.891976 7.019199 6.996811 31 C 8.183573 13.480546 10.542612 10.552808 10.478316 32 H 8.295141 5.789308 5.423388 5.613910 6.124979 33 H 4.990636 6.008206 5.569381 2.732470 3.432313 34 H 4.729043 2.553287 4.533264 2.448503 1.970653 35 H 8.025783 2.589781 4.539600 6.106657 5.794046 36 H 3.756803 6.092236 2.203852 3.374700 3.658249 37 H 2.417387 9.123110 7.669721 5.196017 5.089133 38 H 4.385649 10.818830 8.810320 7.135982 7.043212 39 H 6.739716 12.812413 10.467945 9.416839 9.314966 40 H 7.149004 11.607302 8.229064 9.035984 9.010723 41 H 4.961069 9.330839 5.952139 6.592902 6.603008 42 H 4.927402 6.230592 2.320339 3.301722 4.062892 43 H 3.915382 6.722376 3.879929 2.526536 3.471970 6 7 8 9 10 6 N 0.000000 7 N 2.261451 0.000000 8 N 2.187875 1.350432 0.000000 9 N 8.007034 6.933361 6.031578 0.000000 10 N 15.559931 14.361480 13.530937 7.600018 0.000000 11 C 1.358432 1.319867 2.079742 8.009097 15.521421 12 C 1.319761 2.205908 1.346056 6.793699 14.314110 13 C 3.592274 2.429613 1.440204 4.675844 12.113011 14 C 4.338720 3.387171 2.477994 3.777743 11.369406 15 C 4.484534 3.304245 2.948214 4.634262 12.046281 16 C 4.467823 3.853849 3.563887 5.555879 12.882131 17 C 5.178688 4.476531 4.552862 6.588267 13.656385 18 C 5.880571 4.696783 5.042392 6.829028 13.631441 19 C 5.862858 4.230726 4.607708 6.127497 12.879691 20 C 5.190963 3.493808 3.581116 5.034636 12.104141 21 C 5.765712 4.599775 3.767399 2.378307 9.926790 22 C 6.738147 5.838506 4.849579 1.340955 8.896751 23 C 8.455562 7.967337 6.810868 2.304293 7.768883 24 C 8.866268 8.018874 7.000916 1.337817 6.855026 25 C 10.288919 9.327788 8.364783 2.436115 5.384558 26 C 11.281273 10.491427 9.448053 3.714670 4.829070 27 C 12.600896 11.714301 10.715982 4.856037 3.506397 28 C 13.010918 11.899769 11.017788 5.057040 2.591697 29 C 12.167944 10.893632 10.110835 4.214023 3.508606 30 C 10.798696 9.571773 8.759908 2.829582 4.829670 31 C 14.415184 13.251615 12.400147 6.455068 1.161985 32 H 2.151121 2.098985 3.122087 8.957764 16.436934 33 H 2.150626 3.232303 2.132959 6.582544 14.005188 34 H 4.285234 4.216250 3.692107 5.765053 13.111345 35 H 6.717959 5.599972 6.055188 7.746788 14.287394 36 H 6.271410 4.752317 4.176012 2.555007 9.724739 37 H 9.172550 8.864920 7.656542 3.341162 7.706888 38 H 11.125488 10.549521 9.420898 4.073876 5.627965 39 H 13.396844 12.618436 11.572191 5.819395 3.488129 40 H 12.668482 11.240947 10.563911 4.852821 3.491299 41 H 10.207100 8.827136 8.120938 2.467341 5.648757 42 H 4.204420 2.495420 2.051075 4.780442 11.987171 43 H 3.977813 3.229010 2.076917 4.571186 11.834395 11 12 13 14 15 11 C 0.000000 12 C 2.087409 0.000000 13 C 3.464572 2.516627 0.000000 14 C 4.317741 3.258666 1.547654 0.000000 15 C 4.177199 3.770120 2.560556 1.563572 0.000000 16 C 4.342171 3.970953 3.595132 2.565397 1.398206 17 C 4.842429 4.974161 4.736811 3.835206 2.397703 18 C 5.239139 5.730102 5.116833 4.363509 2.799954 19 C 5.070827 5.569118 4.443238 3.861338 2.425945 20 C 4.527989 4.649908 3.162714 2.587382 1.395530 21 C 5.669095 4.639975 2.495101 1.476690 2.422166 22 C 6.829761 5.517932 3.572801 2.566663 3.605457 23 C 8.816405 7.172470 5.631661 4.725139 5.827222 24 C 9.020149 7.602994 5.681942 4.787905 5.746288 25 C 10.384153 9.028229 7.001593 6.157561 7.021630 26 C 11.490044 9.993589 8.118983 7.289606 8.228097 27 C 12.756738 11.316876 9.355037 8.549783 9.424447 28 C 13.023316 11.758395 9.615083 8.834655 9.578747 29 C 12.065407 10.957230 8.698389 7.933195 8.570938 30 C 10.721888 9.587214 7.357357 6.559943 7.240472 31 C 14.397281 13.166503 10.987672 10.229405 10.932838 32 H 1.081721 3.131668 4.452140 5.275424 4.930119 33 H 3.147905 1.080319 2.846384 3.367360 4.164715 34 H 4.489487 3.744686 3.834516 2.796156 2.181397 35 H 6.034138 6.692050 6.193101 5.447926 3.884752 36 H 5.947441 5.247530 2.896139 2.194330 2.666693 37 H 9.641789 7.889579 6.543381 5.670690 6.788978 38 H 11.461086 9.826833 8.161335 7.334807 8.365212 39 H 13.623271 12.100332 10.234989 9.436527 10.355241 40 H 12.457883 11.499578 9.152072 8.428841 8.945071 41 H 10.018995 9.046836 6.723606 5.950434 6.507271 42 H 3.743067 3.332141 1.087920 2.176643 2.830961 43 H 4.104131 2.766693 1.092806 2.152537 3.492957 16 17 18 19 20 16 C 0.000000 17 C 1.386602 0.000000 18 C 2.432596 1.396381 0.000000 19 C 2.797874 2.392592 1.382713 0.000000 20 C 2.396586 2.725977 2.373692 1.368243 0.000000 21 C 3.539320 4.669755 4.969068 4.261101 2.989494 22 C 4.475806 5.641568 6.060945 5.467671 4.279500 23 C 6.407858 7.592562 8.190943 7.763299 6.643550 24 C 6.519274 7.595555 7.961522 7.365889 6.287905 25 C 7.823619 8.809184 9.054864 8.399723 7.401798 26 C 8.939514 9.960604 10.300729 9.716734 8.710888 27 C 10.165051 11.122288 11.371214 10.743923 9.795884 28 C 10.406430 11.262361 11.340023 10.618448 9.752550 29 C 9.472072 10.264532 10.226812 9.432564 8.608232 30 C 8.147480 8.998103 9.028522 8.251653 7.357571 31 C 11.765961 12.573318 12.589663 11.849103 11.036482 32 H 4.997627 5.238058 5.487527 5.390305 5.085228 33 H 4.298359 5.445466 6.348763 6.239071 5.235628 34 H 1.083670 2.128916 3.398295 3.880003 3.399232 35 H 3.396511 2.139381 1.089939 2.176036 3.379888 36 H 3.942183 4.852331 4.839922 3.893593 2.684160 37 H 7.263629 8.453443 9.131091 8.775480 7.671597 38 H 8.980611 10.070365 10.549349 10.054416 9.005193 39 H 11.043936 12.024893 12.334762 11.750943 10.791995 40 H 9.892055 10.586938 10.408460 9.549345 8.816535 41 H 7.487443 8.270411 8.186310 7.334170 6.478625 42 H 4.065369 5.019530 5.101834 4.180236 2.924657 43 H 4.458550 5.693485 6.158583 5.493769 4.178362 21 22 23 24 25 21 C 0.000000 22 C 1.382203 0.000000 23 C 3.789606 2.422995 0.000000 24 C 3.527114 2.222759 1.403575 0.000000 25 C 4.805371 3.604252 2.554103 1.470722 0.000000 26 C 6.022323 4.728062 3.019040 2.506972 1.400906 27 C 7.220671 5.985338 4.403607 3.775681 2.420437 28 C 7.414912 6.329763 5.216342 4.263362 2.792862 29 C 6.471687 5.547792 4.969943 3.755693 2.420865 30 C 5.105741 4.163873 3.795010 2.477391 1.401577 31 C 8.794843 7.743796 6.620708 5.693051 4.222573 32 H 6.597001 7.809272 9.853667 10.012340 11.356819 33 H 4.650291 5.280601 6.622496 7.226260 8.671405 34 H 3.871793 4.583782 6.217588 6.560231 7.928448 35 H 6.001799 7.049840 9.124623 8.862151 9.892334 36 H 1.085310 2.090187 4.458286 3.868275 4.926202 37 H 4.836134 3.486066 1.081726 2.238617 2.942275 38 H 6.205448 4.843297 2.713328 2.746245 2.167026 39 H 8.155866 6.874266 5.057646 4.652220 3.404216 40 H 6.953416 6.190235 5.915724 4.624011 3.405185 41 H 4.475728 3.775346 4.069252 2.667360 2.148981 42 H 2.696127 3.896879 6.104180 5.912842 7.107579 43 H 2.774592 3.498976 5.229143 5.402542 6.716800 26 27 28 29 30 26 C 0.000000 27 C 1.385551 0.000000 28 C 2.409452 1.400783 0.000000 29 C 2.791505 2.428778 1.401472 0.000000 30 C 2.417395 2.790558 2.408797 1.384677 0.000000 31 C 3.715675 2.449717 1.429712 2.451548 3.715856 32 H 12.494455 13.744788 13.962757 12.960985 11.631699 33 H 9.522783 10.874160 11.431774 10.740957 9.371947 34 H 8.928364 10.209205 10.591605 9.771368 8.427332 35 H 11.133037 12.156470 12.071962 10.943115 9.800913 36 H 6.252935 7.324867 7.313296 6.221684 4.922567 37 H 2.885744 4.218893 5.267135 5.306718 4.317916 38 H 1.084571 2.129182 3.384817 3.875952 3.408257 39 H 2.147500 1.084371 2.157939 3.410701 3.874915 40 H 3.876020 3.410569 2.158419 1.084531 2.147547 41 H 3.396336 3.874650 3.395372 2.145902 1.084158 42 H 8.311274 9.461484 9.570423 8.551007 7.263999 43 H 7.725880 8.976017 9.333244 8.523219 7.198247 31 32 33 34 35 31 C 0.000000 32 H 15.322806 0.000000 33 H 12.850483 4.163954 0.000000 34 H 11.977818 5.217579 3.846155 0.000000 35 H 13.277242 6.135122 7.332881 4.261726 0.000000 36 H 8.630624 6.780912 5.427772 4.511035 5.819885 37 H 6.598745 10.694572 7.233861 6.963393 10.048369 38 H 4.576986 12.495457 9.252338 8.839308 11.410398 39 H 2.671867 14.630581 11.591646 11.019359 13.120621 40 H 2.674178 13.303180 11.370325 10.291996 11.066530 41 H 4.594502 10.882957 8.943478 7.882197 8.946263 42 H 10.893648 4.585329 3.830280 4.538479 6.140804 43 H 10.707661 5.131737 2.760576 4.516676 7.242126 36 37 38 39 40 36 H 0.000000 37 H 5.536901 0.000000 38 H 6.608444 2.213119 0.000000 39 H 8.326150 4.660832 2.451437 0.000000 40 H 6.545595 6.332185 4.960431 4.305209 0.000000 41 H 4.113147 4.802118 4.302172 4.959018 2.479007 42 H 2.669639 7.079615 8.484149 10.394947 8.888443 43 H 3.316144 6.059394 7.687635 9.798312 9.054446 41 42 43 41 H 0.000000 42 H 6.523566 0.000000 43 H 6.684730 1.782867 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167407 0.0585144 0.0554086 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6190877105 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.004263 -0.002405 0.001439 Rot= 1.000000 0.000041 -0.000012 -0.000157 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2846 1375. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2846 1375. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987776 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015036 -0.000033180 -0.000016341 2 9 0.000004781 0.000011044 0.000020256 3 9 0.000030393 0.000025799 0.000024411 4 8 -0.000024914 -0.000035864 -0.000011433 5 1 0.000019394 -0.000000806 0.000020363 6 7 -0.000005848 -0.000019424 0.000034889 7 7 -0.000004794 0.000012979 0.000000514 8 7 -0.000017995 0.000010648 0.000020029 9 7 -0.000003771 -0.000013956 -0.000019603 10 7 -0.000007602 0.000004596 0.000012173 11 6 0.000000265 -0.000000507 0.000012981 12 6 0.000011914 -0.000015825 -0.000059345 13 6 0.000020550 -0.000006696 -0.000015747 14 6 0.000049468 0.000043342 -0.000023803 15 6 -0.000018914 -0.000001165 -0.000002693 16 6 -0.000012463 0.000001097 -0.000007781 17 6 -0.000005146 -0.000044395 -0.000019074 18 6 -0.000003604 0.000037925 0.000008337 19 6 0.000027302 -0.000012080 0.000012785 20 6 -0.000065925 -0.000013034 -0.000044023 21 6 -0.000024512 0.000002775 0.000034698 22 6 -0.000009876 0.000047037 0.000006648 23 6 -0.000011734 0.000020535 0.000025638 24 6 0.000016404 -0.000021182 -0.000024717 25 6 -0.000000057 -0.000016572 0.000012072 26 6 -0.000002993 -0.000002294 0.000008292 27 6 0.000004481 -0.000020545 -0.000001833 28 6 -0.000011478 0.000016182 0.000024008 29 6 0.000004915 0.000003118 -0.000020042 30 6 -0.000000051 0.000026052 0.000017646 31 6 0.000023509 -0.000012247 -0.000029052 32 1 -0.000004532 0.000000780 0.000006386 33 1 -0.000000096 0.000005519 -0.000003547 34 1 0.000012373 0.000006592 0.000008748 35 1 0.000003191 -0.000006632 -0.000000301 36 1 0.000001589 -0.000006430 -0.000011179 37 1 0.000005076 0.000005243 -0.000000855 38 1 -0.000000947 0.000006971 0.000003422 39 1 0.000002338 0.000002339 -0.000002653 40 1 0.000001722 -0.000001135 -0.000000923 41 1 0.000000588 -0.000004020 0.000001668 42 1 -0.000005712 -0.000006945 0.000000634 43 1 -0.000012330 0.000004361 -0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065925 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047647 RMS 0.000009710 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.48D-07 DEPred=-1.02D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.39D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00268 0.00730 0.00942 0.01192 Eigenvalues --- 0.01248 0.01504 0.01570 0.01722 0.01792 Eigenvalues --- 0.01806 0.01863 0.02024 0.02044 0.02074 Eigenvalues --- 0.02075 0.02081 0.02138 0.02143 0.02159 Eigenvalues --- 0.02179 0.02181 0.02195 0.02209 0.02215 Eigenvalues --- 0.02267 0.02293 0.02311 0.02376 0.02452 Eigenvalues --- 0.02474 0.02528 0.02549 0.03599 0.04537 Eigenvalues --- 0.05511 0.06271 0.06609 0.07033 0.07443 Eigenvalues --- 0.08161 0.08443 0.09453 0.12138 0.12970 Eigenvalues --- 0.15807 0.15897 0.15977 0.15997 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16068 0.16351 Eigenvalues --- 0.16586 0.17655 0.20095 0.22037 0.22268 Eigenvalues --- 0.22967 0.23219 0.23508 0.23582 0.23769 Eigenvalues --- 0.23888 0.23994 0.24814 0.24902 0.24970 Eigenvalues --- 0.25003 0.25060 0.25371 0.25867 0.26607 Eigenvalues --- 0.27820 0.28482 0.31326 0.32689 0.34375 Eigenvalues --- 0.34566 0.34681 0.34962 0.35171 0.35323 Eigenvalues --- 0.35369 0.35404 0.35447 0.35533 0.35750 Eigenvalues --- 0.35811 0.35875 0.36475 0.36750 0.38774 Eigenvalues --- 0.40106 0.41169 0.41739 0.42460 0.42486 Eigenvalues --- 0.43483 0.44619 0.45076 0.45548 0.46450 Eigenvalues --- 0.46711 0.46854 0.46963 0.47942 0.49050 Eigenvalues --- 0.49516 0.50181 0.51762 0.52333 0.53591 Eigenvalues --- 0.54102 0.54505 0.55393 0.57167 0.60042 Eigenvalues --- 0.63208 0.68127 1.27515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.53160822D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76492 -0.20740 -1.30813 0.75061 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00299502 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34413 0.00003 -0.00010 0.00009 -0.00001 3.34412 R2 3.18242 0.00002 0.00013 -0.00004 0.00009 3.18252 R3 2.54298 -0.00002 -0.00002 -0.00002 -0.00004 2.54295 R4 2.59019 0.00005 -0.00010 0.00009 -0.00001 2.59018 R5 1.82632 -0.00002 0.00002 -0.00003 -0.00000 1.82632 R6 2.65829 0.00004 -0.00018 0.00009 -0.00009 2.65820 R7 2.56706 0.00001 -0.00004 0.00003 -0.00001 2.56705 R8 2.49399 -0.00004 -0.00000 -0.00004 -0.00004 2.49395 R9 2.55195 -0.00001 -0.00002 0.00001 -0.00001 2.55193 R10 2.49419 -0.00001 0.00002 -0.00002 0.00001 2.49419 R11 2.54368 0.00003 0.00001 0.00001 0.00003 2.54370 R12 2.72159 -0.00002 0.00001 -0.00004 -0.00003 2.72156 R13 2.53404 -0.00002 -0.00003 -0.00002 -0.00006 2.53398 R14 2.52811 0.00000 0.00005 -0.00002 0.00002 2.52813 R15 2.19583 0.00001 -0.00001 0.00001 0.00000 2.19583 R16 2.04416 -0.00001 -0.00000 -0.00001 -0.00001 2.04415 R17 2.04151 -0.00001 -0.00000 0.00000 -0.00000 2.04151 R18 2.92464 -0.00001 -0.00004 -0.00006 -0.00010 2.92454 R19 2.05587 -0.00001 -0.00002 0.00001 -0.00002 2.05586 R20 2.06510 -0.00001 0.00001 -0.00001 -0.00000 2.06510 R21 2.95472 0.00002 0.00030 -0.00008 0.00022 2.95494 R22 2.79054 0.00002 -0.00007 0.00005 -0.00002 2.79053 R23 2.64223 -0.00001 0.00004 -0.00001 0.00003 2.64226 R24 2.63717 0.00000 -0.00002 -0.00000 -0.00002 2.63715 R25 2.62030 -0.00001 -0.00003 0.00000 -0.00002 2.62028 R26 2.04784 -0.00001 0.00000 -0.00001 -0.00001 2.04783 R27 2.63878 0.00003 0.00004 0.00000 0.00004 2.63882 R28 2.61295 -0.00000 -0.00008 0.00003 -0.00005 2.61290 R29 2.05969 -0.00001 -0.00001 -0.00000 -0.00001 2.05968 R30 2.58560 -0.00003 0.00002 -0.00002 -0.00001 2.58560 R31 2.61199 -0.00001 0.00008 -0.00003 0.00006 2.61204 R32 2.05094 -0.00001 -0.00001 -0.00000 -0.00001 2.05093 R33 2.65237 -0.00002 -0.00005 -0.00000 -0.00005 2.65232 R34 2.04417 -0.00001 -0.00001 0.00000 -0.00000 2.04416 R35 2.77926 0.00002 0.00005 -0.00001 0.00004 2.77930 R36 2.64733 0.00000 0.00001 -0.00002 -0.00000 2.64733 R37 2.64860 0.00002 0.00002 0.00000 0.00002 2.64862 R38 2.61831 -0.00001 -0.00003 0.00001 -0.00002 2.61829 R39 2.04954 -0.00001 -0.00001 -0.00000 -0.00002 2.04952 R40 2.64710 0.00001 0.00000 0.00001 0.00001 2.64711 R41 2.04916 -0.00000 0.00001 -0.00001 0.00000 2.04917 R42 2.64840 0.00001 -0.00001 0.00001 -0.00000 2.64840 R43 2.70176 -0.00002 0.00000 -0.00002 -0.00002 2.70175 R44 2.61666 -0.00002 -0.00001 -0.00001 -0.00001 2.61665 R45 2.04947 -0.00000 0.00001 -0.00000 0.00000 2.04947 R46 2.04876 -0.00000 -0.00001 0.00000 -0.00001 2.04876 A1 1.55456 -0.00001 0.00004 -0.00004 -0.00001 1.55455 A2 1.90581 0.00001 0.00006 -0.00001 0.00005 1.90585 A3 1.78728 -0.00001 -0.00000 0.00000 -0.00000 1.78728 A4 1.78553 -0.00001 -0.00001 -0.00003 -0.00004 1.78549 A5 1.91608 0.00000 -0.00001 0.00003 0.00002 1.91610 A6 2.11238 -0.00002 0.00000 -0.00005 -0.00004 2.11234 A7 2.25392 0.00002 0.00001 0.00002 0.00003 2.25395 A8 1.95738 0.00000 0.00004 -0.00002 0.00001 1.95740 A9 2.01061 0.00001 0.00001 0.00002 0.00003 2.01064 A10 2.15132 -0.00000 0.00001 0.00000 0.00001 2.15133 A11 2.12123 -0.00001 -0.00002 -0.00002 -0.00004 2.12119 A12 1.92525 0.00001 0.00001 -0.00002 -0.00001 1.92524 A13 2.21667 -0.00000 -0.00007 0.00004 -0.00003 2.21664 A14 2.14126 -0.00000 0.00006 -0.00002 0.00004 2.14130 A15 1.95503 -0.00000 0.00003 -0.00005 -0.00002 1.95501 A16 1.87852 0.00000 0.00001 0.00001 0.00002 1.87854 A17 1.90926 0.00001 -0.00002 0.00003 0.00000 1.90927 A18 1.92215 -0.00000 -0.00001 0.00001 0.00000 1.92215 A19 1.88455 -0.00001 -0.00004 -0.00001 -0.00005 1.88450 A20 1.91431 0.00000 0.00003 0.00001 0.00004 1.91434 A21 1.83750 -0.00001 0.00008 -0.00008 -0.00000 1.83750 A22 1.95488 0.00001 -0.00004 0.00008 0.00004 1.95492 A23 1.95737 -0.00001 0.00014 -0.00005 0.00009 1.95747 A24 1.93335 0.00000 0.00008 0.00002 0.00010 1.93345 A25 1.94005 0.00002 0.00029 0.00000 0.00029 1.94034 A26 1.84300 -0.00001 -0.00053 0.00003 -0.00051 1.84249 A27 2.09316 -0.00000 -0.00012 0.00010 -0.00003 2.09313 A28 2.12652 -0.00000 0.00004 -0.00007 -0.00002 2.12650 A29 2.06211 0.00000 0.00009 -0.00004 0.00005 2.06216 A30 2.07443 -0.00000 -0.00004 0.00002 -0.00003 2.07440 A31 2.13840 -0.00001 0.00010 -0.00006 0.00004 2.13844 A32 2.06871 0.00002 -0.00007 0.00004 -0.00003 2.06868 A33 2.06455 0.00000 0.00001 0.00002 0.00003 2.06458 A34 2.09017 0.00000 -0.00003 0.00001 -0.00003 2.09014 A35 2.12714 -0.00001 0.00001 -0.00002 -0.00000 2.12713 A36 2.07416 -0.00000 -0.00005 0.00005 -0.00000 2.07415 A37 2.06324 -0.00000 0.00007 -0.00006 0.00000 2.06324 A38 2.14424 0.00000 -0.00003 0.00002 -0.00001 2.14424 A39 2.08179 -0.00000 0.00013 -0.00009 0.00004 2.08183 A40 2.04930 -0.00000 0.00012 -0.00009 0.00004 2.04934 A41 2.09091 -0.00001 0.00002 -0.00002 -0.00000 2.09091 A42 2.14230 0.00001 -0.00014 0.00009 -0.00004 2.14226 A43 2.22888 -0.00002 0.00003 -0.00002 0.00000 2.22888 A44 2.04252 -0.00000 -0.00001 -0.00003 -0.00004 2.04248 A45 2.01175 0.00002 -0.00002 0.00005 0.00003 2.01178 A46 1.96757 -0.00000 -0.00001 0.00002 0.00001 1.96758 A47 2.19034 -0.00002 0.00001 -0.00003 -0.00002 2.19032 A48 2.12400 0.00002 0.00000 0.00001 0.00001 2.12402 A49 1.94898 0.00000 -0.00006 0.00004 -0.00002 1.94895 A50 2.09943 0.00000 -0.00007 -0.00001 -0.00009 2.09934 A51 2.23476 -0.00000 0.00014 -0.00002 0.00011 2.23487 A52 1.99625 0.00001 0.00000 0.00001 0.00001 1.99626 A53 2.09860 0.00000 -0.00008 0.00000 -0.00008 2.09852 A54 2.18829 -0.00001 0.00008 -0.00001 0.00007 2.18836 A55 2.12237 0.00001 0.00007 0.00000 0.00007 2.12244 A56 2.08008 -0.00000 -0.00001 -0.00002 -0.00003 2.08006 A57 2.08073 -0.00000 -0.00006 0.00001 -0.00005 2.08069 A58 2.10490 0.00000 0.00004 -0.00001 0.00003 2.10493 A59 2.10881 0.00000 0.00002 0.00001 0.00003 2.10884 A60 2.06946 -0.00000 -0.00005 0.00000 -0.00005 2.06941 A61 2.08924 -0.00000 0.00001 0.00000 0.00001 2.08926 A62 2.09967 0.00000 0.00001 -0.00000 0.00000 2.09967 A63 2.09427 0.00000 -0.00002 0.00000 -0.00002 2.09426 A64 2.09719 0.00000 -0.00004 -0.00000 -0.00004 2.09715 A65 2.09213 -0.00000 0.00002 -0.00001 0.00001 2.09213 A66 2.09387 0.00000 0.00002 0.00001 0.00003 2.09390 A67 2.08853 -0.00000 0.00003 -0.00001 0.00002 2.08855 A68 2.09383 0.00000 -0.00002 0.00000 -0.00002 2.09381 A69 2.10083 -0.00000 -0.00001 0.00001 -0.00000 2.10083 A70 2.10577 0.00000 0.00002 0.00000 0.00002 2.10579 A71 2.07880 -0.00000 -0.00001 -0.00001 -0.00003 2.07878 A72 2.09861 0.00000 -0.00000 0.00001 0.00001 2.09862 A73 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 A74 3.14152 -0.00001 0.00013 -0.00025 -0.00013 3.14140 D1 -0.00569 0.00000 0.00003 0.00009 0.00012 -0.00557 D2 3.08222 -0.00000 0.00008 -0.00001 0.00006 3.08228 D3 0.00067 -0.00000 0.00008 -0.00010 -0.00002 0.00065 D4 3.13518 0.00000 0.00040 -0.00000 0.00040 3.13559 D5 -2.86272 -0.00001 0.00014 -0.00034 -0.00020 -2.86292 D6 -0.76025 -0.00001 0.00027 -0.00032 -0.00005 -0.76030 D7 1.30847 -0.00002 -0.00034 -0.00027 -0.00061 1.30786 D8 0.00235 -0.00000 0.00014 -0.00015 -0.00001 0.00234 D9 3.13650 0.00000 0.00001 -0.00001 0.00000 3.13650 D10 -0.00522 -0.00000 -0.00008 0.00009 0.00001 -0.00521 D11 3.13748 0.00000 -0.00005 0.00004 -0.00000 3.13748 D12 -0.00463 -0.00000 0.00007 -0.00007 -0.00001 -0.00464 D13 -3.10698 -0.00000 0.00005 -0.00012 -0.00007 -3.10705 D14 0.00139 0.00000 -0.00013 0.00014 0.00001 0.00140 D15 -3.13290 -0.00000 -0.00000 0.00000 -0.00000 -3.13290 D16 0.00654 0.00000 0.00001 -0.00001 0.00000 0.00654 D17 -3.13610 -0.00000 -0.00002 0.00003 0.00001 -3.13609 D18 3.10477 0.00000 0.00003 0.00004 0.00007 3.10484 D19 -0.03787 0.00000 -0.00000 0.00008 0.00008 -0.03779 D20 1.78194 0.00000 0.00003 -0.00001 0.00002 1.78196 D21 -0.33342 0.00000 0.00001 0.00001 0.00002 -0.33340 D22 -2.41233 -0.00000 -0.00002 -0.00003 -0.00004 -2.41237 D23 -1.31203 -0.00000 0.00001 -0.00007 -0.00006 -1.31209 D24 2.85580 0.00000 -0.00001 -0.00005 -0.00006 2.85574 D25 0.77689 -0.00001 -0.00004 -0.00008 -0.00012 0.77677 D26 0.00930 -0.00000 -0.00014 -0.00006 -0.00019 0.00911 D27 -3.08092 0.00000 -0.00018 0.00005 -0.00014 -3.08105 D28 -0.00894 -0.00000 0.00020 -0.00002 0.00018 -0.00876 D29 -3.14064 -0.00000 0.00003 0.00001 0.00004 -3.14060 D30 1.14707 0.00001 -0.00004 0.00013 0.00009 1.14715 D31 -0.96952 -0.00000 -0.00009 0.00007 -0.00001 -0.96953 D32 -3.01282 -0.00000 0.00034 0.00002 0.00036 -3.01246 D33 -3.04612 0.00001 -0.00001 0.00012 0.00010 -3.04602 D34 1.12048 -0.00000 -0.00006 0.00006 0.00000 1.12048 D35 -0.92283 -0.00000 0.00038 0.00001 0.00038 -0.92245 D36 -0.95628 0.00000 -0.00000 0.00013 0.00012 -0.95615 D37 -3.07286 -0.00000 -0.00005 0.00007 0.00002 -3.07284 D38 1.16702 -0.00001 0.00038 0.00002 0.00040 1.16742 D39 -0.04365 -0.00000 0.00032 -0.00001 0.00031 -0.04334 D40 -3.12759 -0.00000 0.00017 0.00022 0.00039 -3.12721 D41 2.00214 -0.00001 0.00045 -0.00005 0.00040 2.00254 D42 -1.08180 -0.00000 0.00030 0.00018 0.00048 -1.08132 D43 -2.17896 0.00001 0.00052 -0.00001 0.00050 -2.17846 D44 1.02028 0.00001 0.00037 0.00021 0.00058 1.02086 D45 0.09520 0.00000 -0.00110 0.00029 -0.00081 0.09439 D46 -3.03606 0.00000 -0.00059 0.00021 -0.00038 -3.03643 D47 -1.95658 0.00001 -0.00148 0.00043 -0.00106 -1.95764 D48 1.19535 0.00001 -0.00098 0.00034 -0.00063 1.19472 D49 2.22891 0.00000 -0.00141 0.00038 -0.00104 2.22787 D50 -0.90234 0.00000 -0.00091 0.00030 -0.00061 -0.90295 D51 -3.10857 0.00000 0.00006 0.00013 0.00019 -3.10838 D52 -0.02963 0.00000 -0.00017 0.00015 -0.00003 -0.02965 D53 -0.02253 0.00000 0.00020 -0.00009 0.00012 -0.02241 D54 3.05642 0.00000 -0.00003 -0.00007 -0.00010 3.05632 D55 0.05706 -0.00000 -0.00010 0.00009 -0.00001 0.05705 D56 -3.12390 -0.00001 0.00001 -0.00031 -0.00030 -3.12420 D57 -3.02786 0.00000 -0.00024 0.00031 0.00007 -3.02779 D58 0.07436 -0.00000 -0.00013 -0.00009 -0.00022 0.07414 D59 3.13858 0.00000 0.00007 -0.00004 0.00003 3.13861 D60 -0.05847 0.00000 -0.00019 0.00016 -0.00002 -0.05849 D61 0.05711 0.00001 0.00029 -0.00005 0.00024 0.05734 D62 -3.13994 0.00000 0.00003 0.00016 0.00018 -3.13975 D63 -3.10778 -0.00000 -0.00019 0.00016 -0.00003 -3.10781 D64 0.09186 -0.00001 0.00006 -0.00001 0.00005 0.09191 D65 0.09005 -0.00000 0.00007 -0.00005 0.00002 0.09008 D66 -2.99348 -0.00000 0.00032 -0.00022 0.00010 -2.99338 D67 -0.03851 -0.00000 0.00002 -0.00014 -0.00012 -0.03863 D68 3.04218 -0.00000 -0.00024 0.00004 -0.00020 3.04197 D69 3.05797 -0.00000 0.00013 -0.00020 -0.00007 3.05789 D70 -0.04336 0.00001 0.00002 0.00021 0.00023 -0.04313 D71 0.08369 0.00001 0.00094 -0.00002 0.00092 0.08461 D72 -3.11610 0.00000 0.00099 -0.00014 0.00086 -3.11525 D73 -3.06808 0.00001 0.00044 0.00006 0.00050 -3.06759 D74 0.01530 0.00000 0.00049 -0.00006 0.00044 0.01574 D75 0.00452 0.00000 -0.00018 0.00010 -0.00009 0.00444 D76 3.13563 0.00000 -0.00000 0.00007 0.00006 3.13570 D77 -3.12931 -0.00000 -0.00053 -0.00002 -0.00055 -3.12985 D78 0.00180 -0.00000 -0.00035 -0.00005 -0.00040 0.00140 D79 -3.08126 -0.00001 -0.00400 -0.00019 -0.00419 -3.08545 D80 0.06073 -0.00001 -0.00386 -0.00019 -0.00405 0.05667 D81 0.07138 -0.00001 -0.00418 -0.00016 -0.00434 0.06704 D82 -3.06982 -0.00001 -0.00405 -0.00016 -0.00421 -3.07402 D83 -3.13866 -0.00000 0.00001 0.00000 0.00001 -3.13865 D84 0.00812 -0.00000 -0.00029 -0.00002 -0.00031 0.00781 D85 0.00254 -0.00000 -0.00013 -0.00000 -0.00013 0.00241 D86 -3.13387 -0.00000 -0.00043 -0.00002 -0.00045 -3.13431 D87 3.13895 0.00000 -0.00001 0.00000 -0.00001 3.13894 D88 -0.00141 -0.00000 -0.00004 0.00000 -0.00004 -0.00144 D89 -0.00226 0.00000 0.00012 0.00001 0.00012 -0.00214 D90 3.14057 0.00000 0.00009 0.00000 0.00010 3.14067 D91 -0.00090 -0.00000 0.00006 -0.00001 0.00005 -0.00085 D92 -3.14083 -0.00000 -0.00005 -0.00001 -0.00006 -3.14089 D93 3.13562 0.00000 0.00035 0.00001 0.00036 3.13598 D94 -0.00431 0.00000 0.00025 0.00000 0.00025 -0.00406 D95 -0.00105 0.00000 0.00002 0.00001 0.00004 -0.00101 D96 3.14108 0.00000 -0.00003 0.00001 -0.00002 3.14107 D97 3.13889 0.00000 0.00013 0.00002 0.00015 3.13904 D98 -0.00216 0.00000 0.00008 0.00002 0.00009 -0.00207 D99 0.00132 -0.00000 -0.00003 -0.00001 -0.00004 0.00128 D100 -3.14104 0.00000 -0.00001 -0.00000 -0.00001 -3.14106 D101 -3.14081 -0.00000 0.00002 -0.00001 0.00001 -3.14080 D102 0.00001 -0.00000 0.00004 -0.00000 0.00004 0.00005 D103 0.00035 0.00000 -0.00004 0.00000 -0.00004 0.00031 D104 3.14069 0.00000 -0.00001 0.00000 -0.00001 3.14068 D105 -3.14047 -0.00000 -0.00006 -0.00001 -0.00007 -3.14054 D106 -0.00013 -0.00000 -0.00003 -0.00001 -0.00004 -0.00017 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.018168 0.000006 NO RMS Displacement 0.002995 0.000004 NO Predicted change in Energy=-7.428327D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197484 5.353533 7.722326 2 9 0 -0.354822 7.415156 1.487430 3 9 0 2.965729 10.151002 4.812341 4 8 0 2.741800 5.923818 5.048222 5 1 0 1.796381 5.733361 4.985535 6 7 0 5.150351 6.093066 1.617416 7 7 0 4.904503 8.152995 2.517692 8 7 0 4.749712 7.199812 3.461688 9 7 0 1.889988 7.724022 8.746998 10 7 0 -0.114658 9.155789 15.936622 11 6 0 5.143177 7.438977 1.433594 12 6 0 4.894491 5.981771 2.907324 13 6 0 4.425383 7.547165 4.821209 14 6 0 2.928399 7.315161 5.137873 15 6 0 2.021067 8.094203 4.130422 16 6 0 1.197018 7.391216 3.246237 17 6 0 0.431530 8.103248 2.335374 18 6 0 0.409065 9.499417 2.323104 19 6 0 1.254166 10.187571 3.174028 20 6 0 2.053835 9.486040 4.034529 21 6 0 2.578314 7.839055 6.473375 22 6 0 2.213905 7.118520 7.595249 23 6 0 1.759203 5.501630 9.341653 24 6 0 1.641146 6.846456 9.725643 25 6 0 1.266983 7.319413 11.067060 26 6 0 1.064967 6.429068 12.129609 27 6 0 0.709454 6.897210 13.384272 28 6 0 0.551533 8.273388 13.592607 29 6 0 0.753367 9.173008 12.537113 30 6 0 1.108139 8.694471 11.287132 31 6 0 0.184129 8.760259 14.885673 32 1 0 5.325149 7.907960 0.475964 33 1 0 4.806402 5.067619 3.476231 34 1 0 1.175243 6.308516 3.205994 35 1 0 -0.316196 9.997481 1.679765 36 1 0 2.596380 8.916722 6.600644 37 1 0 1.599207 4.619110 9.946374 38 1 0 1.187404 5.360487 11.990265 39 1 0 0.554933 6.203715 14.203449 40 1 0 0.630743 10.237895 12.702008 41 1 0 1.265763 9.381972 10.463792 42 1 0 4.680091 8.595254 4.963284 43 1 0 5.014147 6.929468 5.503875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045458 0.000000 3 F 5.663384 5.437457 0.000000 4 O 2.787891 4.948979 4.239678 0.000000 5 H 2.791984 4.437663 4.573064 0.966447 0.000000 6 N 6.821748 5.663192 5.607758 4.195258 4.766836 7 N 6.500243 5.409838 3.607809 4.006257 4.648150 8 N 5.298646 5.477256 3.703563 2.859539 3.632458 9 N 2.600716 7.604992 4.746470 4.200865 4.256770 10 N 9.342259 14.555639 11.585718 11.711629 11.631482 11 C 7.250816 5.498314 4.848947 4.596504 5.169763 12 C 5.554527 5.623698 4.973097 3.036590 3.738844 13 C 4.265212 5.829397 2.985068 2.349732 3.198208 14 C 3.325901 4.910731 2.854707 1.406661 1.951093 15 C 4.521523 3.618198 2.363857 2.464221 2.520967 16 C 5.018811 2.345673 3.632827 2.790477 2.476465 17 C 6.300697 1.345671 4.092777 4.176938 3.808220 18 C 7.038352 2.371923 3.627312 5.064862 4.816260 19 C 6.704088 3.622118 2.369568 4.889300 4.838961 20 C 5.540586 4.071597 1.370663 3.767001 3.879857 21 C 2.807620 5.800227 2.873016 2.392891 2.694259 22 C 1.769632 6.632632 4.183989 2.862400 2.983889 23 C 1.684115 8.355807 6.602048 4.424624 4.362436 24 C 2.559611 8.495614 6.067543 4.892951 4.871519 25 C 3.989707 9.716415 7.072846 6.352101 6.307199 26 C 4.675844 10.781658 8.426631 7.294731 7.215038 27 C 6.054321 11.955576 9.442242 8.635256 8.548376 28 C 6.759801 12.169361 9.297680 9.128213 9.059971 29 C 6.313164 11.243381 8.094635 8.402059 8.363335 30 C 5.005635 9.990549 6.891665 7.019214 6.996568 31 C 8.183699 13.476375 10.542462 10.552845 10.477318 32 H 8.295610 5.790335 5.422385 5.613916 6.125138 33 H 4.991745 6.008701 5.569025 2.732547 3.432409 34 H 4.728025 2.553275 4.533308 2.448652 1.970630 35 H 8.024798 2.589766 4.539563 6.106765 5.794292 36 H 3.756808 6.091736 2.204063 3.374706 3.658191 37 H 2.417375 9.120847 7.669909 5.196121 5.088257 38 H 4.385843 10.812478 8.811020 7.136207 7.041032 39 H 6.739862 12.805951 10.468330 9.416948 9.313021 40 H 7.149049 11.606290 8.228400 9.035943 9.010743 41 H 4.961055 9.331117 5.951487 6.592869 6.603424 42 H 4.927922 6.230934 2.319950 3.301630 4.062845 43 H 3.916464 6.722615 3.879757 2.526364 3.471795 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187861 1.350425 0.000000 9 N 8.007554 6.933655 6.032190 0.000000 10 N 15.560856 14.361938 13.531885 7.599951 0.000000 11 C 1.358425 1.319870 2.079707 8.009392 15.521923 12 C 1.319739 2.205930 1.346070 6.794430 14.315326 13 C 3.592252 2.429564 1.440188 4.676678 12.114125 14 C 4.338687 3.387079 2.477919 3.777730 11.369304 15 C 4.484658 3.304324 2.948329 4.633249 12.044694 16 C 4.468455 3.854416 3.564364 5.554218 12.879444 17 C 5.179147 4.476963 4.553183 6.586337 13.652842 18 C 5.880562 4.696773 5.042398 6.827267 13.627921 19 C 5.862445 4.230276 4.607417 6.126283 12.877191 20 C 5.190675 3.493438 3.580885 5.033778 12.102531 21 C 5.765777 4.599690 3.767474 2.378316 9.926677 22 C 6.738602 5.838754 4.850078 1.340925 8.896694 23 C 8.456566 7.968005 6.811825 2.304289 7.769031 24 C 8.867099 8.019420 7.001798 1.337830 6.855080 25 C 10.289812 9.328349 8.365727 2.436089 5.384593 26 C 11.283149 10.492994 9.450093 3.714785 4.829065 27 C 12.602662 11.715715 10.717879 4.856088 3.506398 28 C 13.011845 11.900277 11.018747 5.056994 2.591688 29 C 12.167961 10.893170 10.110767 4.213839 3.508622 30 C 10.798619 9.571241 8.759716 2.829371 4.829679 31 C 14.416099 13.252081 12.401088 6.455004 1.161986 32 H 2.151118 2.098961 3.122043 8.957911 16.437169 33 H 2.150589 3.232332 2.132996 6.583535 14.006831 34 H 4.286197 4.217019 3.692780 5.763440 13.108764 35 H 6.717996 5.599995 6.055215 7.744782 14.283103 36 H 6.271233 4.751969 4.175843 2.555065 9.724575 37 H 9.173587 8.865588 7.657471 3.341188 7.707260 38 H 11.128235 10.551994 9.423894 4.074151 5.627914 39 H 13.399191 12.620435 11.574705 5.819498 3.488120 40 H 12.667858 11.239757 10.563114 4.852562 3.491318 41 H 10.206140 8.825606 8.119679 2.466949 5.648769 42 H 4.204393 2.495370 2.051072 4.781236 11.988243 43 H 3.977773 3.228983 2.076906 4.572694 11.836526 11 12 13 14 15 11 C 0.000000 12 C 2.087384 0.000000 13 C 3.464516 2.516641 0.000000 14 C 4.317668 3.258650 1.547599 0.000000 15 C 4.177292 3.770266 2.560697 1.563687 0.000000 16 C 4.342824 3.971486 3.595441 2.565493 1.398224 17 C 4.842941 4.974517 4.737031 3.835289 2.397688 18 C 5.239127 5.730113 5.116896 4.363593 2.799924 19 C 5.070334 5.568829 4.443148 3.861409 2.425906 20 C 4.527622 4.649711 3.162647 2.587459 1.395521 21 C 5.669037 4.640141 2.495298 1.476682 2.421788 22 C 6.830031 5.518549 3.573467 2.566684 3.604743 23 C 8.817142 7.173643 5.632685 4.725218 5.826401 24 C 9.020719 7.604039 5.682995 4.787936 5.745234 25 C 10.384740 9.029363 7.002714 6.157562 7.020391 26 C 11.491582 9.995793 8.121283 7.289850 8.226409 27 C 12.758139 11.318967 9.357169 8.549941 9.422678 28 C 13.023864 11.759595 9.616212 8.834603 9.577295 29 C 12.065050 10.957451 8.698404 7.932913 8.569909 30 C 10.721474 9.587304 7.357212 6.559667 7.239631 31 C 14.397791 13.167701 10.988779 10.229317 10.931304 32 H 1.081719 3.131642 4.452068 5.275340 4.930183 33 H 3.147876 1.080319 2.846453 3.367402 4.164885 34 H 4.490417 3.745501 3.834916 2.796256 2.181436 35 H 6.034177 6.692092 6.193165 5.448004 3.884712 36 H 5.947126 5.247463 2.896088 2.194295 2.666369 37 H 9.642551 7.890752 6.544317 5.670725 6.788191 38 H 11.463488 9.829970 8.164645 7.335332 8.363333 39 H 13.625236 12.103035 10.237756 9.436807 10.353230 40 H 12.456852 11.499130 9.151301 8.428389 8.944301 41 H 10.017687 9.045952 6.722236 5.949914 6.506951 42 H 3.743012 3.332152 1.087912 2.176590 2.831099 43 H 4.104075 2.766681 1.092806 2.152454 3.493066 16 17 18 19 20 16 C 0.000000 17 C 1.386590 0.000000 18 C 2.432602 1.396403 0.000000 19 C 2.797871 2.392587 1.382687 0.000000 20 C 2.396628 2.726007 2.373694 1.368239 0.000000 21 C 3.538780 4.669212 4.968621 4.260820 2.989249 22 C 4.474632 5.640287 6.059838 5.466934 4.278960 23 C 6.406301 7.590724 8.189335 7.762262 6.642884 24 C 6.517416 7.593337 7.959510 7.364541 6.287010 25 C 7.821465 8.806515 9.052359 8.398003 7.400669 26 C 8.936301 9.956463 10.296834 9.714143 8.709378 27 C 10.161767 11.117999 11.367108 10.741148 9.794238 28 C 10.403954 11.259158 11.336893 10.616241 9.751118 29 C 9.470585 10.262720 10.225021 9.431198 8.607156 30 C 8.146310 8.996739 9.027206 8.250644 7.356710 31 C 11.763363 12.569920 12.586306 11.846723 11.034940 32 H 4.998289 5.238611 5.487489 5.389719 5.084802 33 H 4.298797 5.445742 6.348788 6.238879 5.235529 34 H 1.083667 2.128885 3.398290 3.879990 3.399272 35 H 3.396508 2.139400 1.089934 2.176004 3.379872 36 H 3.941755 4.851891 4.839548 3.893365 2.683920 37 H 7.262105 8.451628 9.129517 8.774480 7.670959 38 H 8.976747 10.065337 10.544694 10.051430 9.003590 39 H 11.040060 12.019761 12.329863 11.747688 10.790148 40 H 9.891201 10.586005 10.407504 9.548487 8.815650 41 H 7.487385 8.270566 8.186484 7.334152 6.478219 42 H 4.065680 5.019786 5.101933 4.180176 2.924603 43 H 4.458768 5.693640 6.158630 5.493712 4.178335 21 22 23 24 25 21 C 0.000000 22 C 1.382232 0.000000 23 C 3.789660 2.423018 0.000000 24 C 3.527149 2.222757 1.403547 0.000000 25 C 4.805367 3.604232 2.554142 1.470743 0.000000 26 C 6.022563 4.728194 3.019073 2.507040 1.400905 27 C 7.220817 5.985410 4.403678 3.775737 2.420447 28 C 7.414846 6.329732 5.216485 4.263426 2.792907 29 C 6.471381 5.547622 4.970079 3.755710 2.420882 30 C 5.105429 4.163693 3.795129 2.477399 1.401588 31 C 8.794742 7.743744 6.620852 5.693106 4.222608 32 H 6.596878 7.809435 9.854281 10.012753 11.357218 33 H 4.650603 5.281434 6.623969 7.227604 8.672874 34 H 3.871297 4.582628 6.215978 6.558373 7.926328 35 H 6.001308 7.048601 9.122746 8.859814 9.889379 36 H 1.085306 2.090229 4.458346 3.868344 4.926212 37 H 4.836158 3.486071 1.081724 2.238650 2.942439 38 H 6.205965 4.843609 2.713304 2.746362 2.167033 39 H 8.156129 6.874399 5.057692 4.652282 3.404223 40 H 6.952937 6.189983 5.915878 4.624016 3.405201 41 H 4.475132 3.775014 4.069366 2.667324 2.148973 42 H 2.696234 3.897443 6.105098 5.913844 7.108668 43 H 2.774988 3.500135 5.230863 5.404382 6.718803 26 27 28 29 30 26 C 0.000000 27 C 1.385541 0.000000 28 C 2.409459 1.400789 0.000000 29 C 2.791480 2.428757 1.401471 0.000000 30 C 2.417371 2.790536 2.408804 1.384670 0.000000 31 C 3.715671 2.449719 1.429702 2.451557 3.715861 32 H 12.495748 13.745933 13.963068 12.960434 11.631128 33 H 9.525378 10.876657 11.433369 10.741550 9.372373 34 H 8.925110 10.205922 10.589214 9.770008 8.426273 35 H 11.128362 12.151507 12.068192 10.941011 9.799391 36 H 6.253247 7.325061 7.313195 6.221257 4.922136 37 H 2.885806 4.219069 5.267484 5.307105 4.318258 38 H 1.084562 2.129134 3.384794 3.875919 3.408245 39 H 2.147494 1.084372 2.157936 3.410682 3.874894 40 H 3.875997 3.410550 2.158408 1.084533 2.147543 41 H 3.396308 3.874626 3.395374 2.145897 1.084155 42 H 8.313706 9.463739 9.571510 8.550781 7.263590 43 H 7.729604 8.979537 9.335343 8.523740 7.198486 31 32 33 34 35 31 C 0.000000 32 H 15.323062 0.000000 33 H 12.852096 4.163921 0.000000 34 H 11.975318 5.218526 3.846839 0.000000 35 H 13.273171 6.135145 7.332928 4.261717 0.000000 36 H 8.630477 6.780523 5.427868 4.510656 5.819467 37 H 6.599109 10.695226 7.235331 6.961793 10.046516 38 H 4.576942 12.497587 9.255901 8.835289 11.404778 39 H 2.671861 14.632268 11.594779 11.015433 13.114656 40 H 2.674185 13.301962 11.370262 10.291296 11.065457 41 H 4.594507 10.881546 8.942918 7.882256 8.946540 42 H 10.894710 4.585249 3.830339 4.538855 6.140897 43 H 10.709762 5.131672 2.760613 4.516971 7.242173 36 37 38 39 40 36 H 0.000000 37 H 5.536943 0.000000 38 H 6.609088 2.212852 0.000000 39 H 8.326497 4.660919 2.451374 0.000000 40 H 6.544912 6.332629 4.960399 4.305192 0.000000 41 H 4.112288 4.802475 4.302163 4.958995 2.479005 42 H 2.669484 7.080449 8.487700 10.397935 8.887257 43 H 3.316275 6.060971 7.692784 9.802749 9.053896 41 42 43 41 H 0.000000 42 H 6.521668 0.000000 43 H 6.683258 1.782884 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166890 0.0585203 0.0554172 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6506006472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.004121 -0.002290 0.001344 Rot= 1.000000 0.000040 -0.000011 -0.000150 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2460 1694. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987785 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001611 -0.000027392 0.000001681 2 9 0.000002640 0.000003421 0.000014054 3 9 0.000023408 0.000021333 0.000025983 4 8 -0.000033410 -0.000050324 -0.000014560 5 1 0.000020284 -0.000001277 0.000013313 6 7 -0.000002131 -0.000014982 0.000016537 7 7 0.000000483 -0.000006524 -0.000008188 8 7 -0.000014859 0.000000856 0.000025163 9 7 -0.000000490 -0.000013628 -0.000025212 10 7 -0.000003154 0.000004959 0.000013540 11 6 0.000000941 0.000016718 -0.000004049 12 6 0.000006982 -0.000006488 -0.000036722 13 6 0.000012780 -0.000007089 -0.000001438 14 6 0.000020159 0.000077464 -0.000022379 15 6 0.000001979 -0.000031988 0.000008747 16 6 -0.000008375 0.000009120 -0.000009303 17 6 -0.000003416 -0.000033751 -0.000020130 18 6 -0.000005447 0.000027548 0.000008764 19 6 0.000025571 -0.000000314 0.000025446 20 6 -0.000051778 -0.000005458 -0.000060816 21 6 -0.000016837 -0.000011247 0.000028072 22 6 0.000003586 0.000046158 0.000005190 23 6 0.000000248 0.000013167 0.000003599 24 6 0.000005797 -0.000014961 -0.000002937 25 6 -0.000000766 -0.000008922 0.000010893 26 6 0.000000526 -0.000008293 0.000001072 27 6 0.000001869 -0.000012988 0.000007697 28 6 -0.000004479 0.000007284 0.000015142 29 6 0.000003381 0.000010611 -0.000013678 30 6 0.000000666 0.000017518 0.000011587 31 6 0.000013487 -0.000010834 -0.000027980 32 1 -0.000003745 -0.000000975 0.000002471 33 1 -0.000000399 0.000008583 0.000001358 34 1 0.000008764 0.000002953 0.000016677 35 1 -0.000000598 -0.000007034 -0.000001230 36 1 -0.000003301 -0.000003496 -0.000009370 37 1 0.000004113 0.000003422 -0.000000371 38 1 -0.000000262 0.000007420 0.000003833 39 1 0.000002937 0.000001625 -0.000003690 40 1 0.000002028 -0.000002089 -0.000001943 41 1 -0.000000316 -0.000002065 0.000002889 42 1 0.000000078 -0.000005587 0.000000322 43 1 -0.000010552 0.000007546 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077464 RMS 0.000017021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052427 RMS 0.000008080 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.73D-08 DEPred=-7.43D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.99D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00268 0.00588 0.00913 0.01194 Eigenvalues --- 0.01276 0.01491 0.01576 0.01720 0.01793 Eigenvalues --- 0.01813 0.01865 0.02022 0.02045 0.02058 Eigenvalues --- 0.02074 0.02077 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02185 0.02207 0.02209 0.02216 Eigenvalues --- 0.02291 0.02301 0.02316 0.02391 0.02437 Eigenvalues --- 0.02473 0.02529 0.02546 0.03661 0.04515 Eigenvalues --- 0.05521 0.06257 0.06644 0.07067 0.07493 Eigenvalues --- 0.08041 0.08442 0.09412 0.12220 0.13089 Eigenvalues --- 0.15772 0.15856 0.15983 0.15996 0.16000 Eigenvalues --- 0.16005 0.16005 0.16007 0.16074 0.16371 Eigenvalues --- 0.16674 0.17614 0.20085 0.22037 0.22301 Eigenvalues --- 0.22949 0.23294 0.23583 0.23738 0.23833 Eigenvalues --- 0.23871 0.23985 0.24642 0.24914 0.24995 Eigenvalues --- 0.25047 0.25121 0.25362 0.25867 0.26781 Eigenvalues --- 0.27589 0.28255 0.31585 0.32924 0.34407 Eigenvalues --- 0.34610 0.34705 0.34967 0.35174 0.35325 Eigenvalues --- 0.35370 0.35429 0.35450 0.35529 0.35749 Eigenvalues --- 0.35813 0.35896 0.36463 0.36594 0.38905 Eigenvalues --- 0.39979 0.41186 0.41752 0.42466 0.42544 Eigenvalues --- 0.43706 0.44634 0.45386 0.45563 0.46516 Eigenvalues --- 0.46693 0.46839 0.47006 0.48089 0.49175 Eigenvalues --- 0.49264 0.50149 0.51863 0.52330 0.53194 Eigenvalues --- 0.54091 0.54494 0.55488 0.57009 0.59817 Eigenvalues --- 0.62819 0.66289 1.27569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.96317608D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86299 -0.78964 -0.59237 0.51901 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081415 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34412 0.00002 0.00009 0.00001 0.00009 3.34421 R2 3.18252 -0.00000 0.00008 -0.00004 0.00004 3.18256 R3 2.54295 -0.00001 -0.00005 0.00001 -0.00004 2.54291 R4 2.59018 0.00004 0.00004 0.00004 0.00008 2.59026 R5 1.82632 -0.00002 -0.00002 0.00001 -0.00001 1.82631 R6 2.65820 0.00005 0.00002 0.00005 0.00007 2.65827 R7 2.56705 0.00001 0.00001 0.00000 0.00001 2.56706 R8 2.49395 -0.00002 -0.00006 0.00002 -0.00004 2.49390 R9 2.55193 0.00000 -0.00001 0.00000 -0.00000 2.55193 R10 2.49419 -0.00000 -0.00001 0.00000 -0.00000 2.49419 R11 2.54370 0.00001 0.00004 -0.00001 0.00003 2.54374 R12 2.72156 -0.00000 -0.00005 0.00003 -0.00002 2.72154 R13 2.53398 -0.00002 -0.00005 0.00000 -0.00005 2.53393 R14 2.52813 0.00001 0.00002 0.00000 0.00002 2.52815 R15 2.19583 0.00001 0.00001 -0.00000 0.00001 2.19584 R16 2.04415 -0.00000 -0.00001 0.00000 -0.00001 2.04414 R17 2.04151 -0.00001 -0.00001 -0.00000 -0.00001 2.04150 R18 2.92454 -0.00000 -0.00008 0.00004 -0.00004 2.92450 R19 2.05586 -0.00001 -0.00002 0.00001 -0.00001 2.05584 R20 2.06510 -0.00001 -0.00001 -0.00000 -0.00002 2.06509 R21 2.95494 -0.00001 0.00011 -0.00008 0.00004 2.95498 R22 2.79053 0.00001 0.00003 -0.00000 0.00003 2.79056 R23 2.64226 -0.00002 -0.00001 -0.00000 -0.00001 2.64225 R24 2.63715 0.00001 -0.00001 0.00002 0.00001 2.63716 R25 2.62028 -0.00000 -0.00001 0.00000 -0.00001 2.62026 R26 2.04783 -0.00000 -0.00002 0.00001 -0.00001 2.04782 R27 2.63882 0.00003 0.00006 0.00000 0.00006 2.63888 R28 2.61290 0.00001 -0.00004 0.00003 -0.00001 2.61289 R29 2.05968 -0.00000 -0.00002 0.00001 -0.00000 2.05967 R30 2.58560 -0.00003 -0.00005 -0.00000 -0.00005 2.58555 R31 2.61204 -0.00001 0.00002 -0.00001 0.00001 2.61205 R32 2.05093 -0.00000 -0.00002 0.00000 -0.00001 2.05092 R33 2.65232 -0.00001 -0.00007 0.00003 -0.00004 2.65228 R34 2.04416 -0.00000 -0.00001 0.00000 -0.00001 2.04416 R35 2.77930 0.00001 0.00004 -0.00000 0.00004 2.77934 R36 2.64733 0.00000 -0.00000 0.00000 0.00000 2.64733 R37 2.64862 0.00001 0.00002 0.00001 0.00003 2.64865 R38 2.61829 -0.00000 -0.00001 -0.00000 -0.00001 2.61828 R39 2.04952 -0.00001 -0.00001 -0.00000 -0.00002 2.04951 R40 2.64711 0.00001 0.00002 -0.00000 0.00002 2.64713 R41 2.04917 -0.00000 -0.00001 0.00000 -0.00000 2.04916 R42 2.64840 0.00001 0.00001 0.00000 0.00001 2.64841 R43 2.70175 -0.00002 -0.00004 0.00001 -0.00003 2.70171 R44 2.61665 -0.00001 -0.00002 -0.00000 -0.00002 2.61662 R45 2.04947 -0.00000 -0.00000 0.00000 -0.00000 2.04947 R46 2.04876 -0.00000 -0.00001 -0.00000 -0.00001 2.04875 A1 1.55455 -0.00000 -0.00003 0.00001 -0.00002 1.55453 A2 1.90585 0.00001 0.00002 0.00004 0.00005 1.90591 A3 1.78728 -0.00000 -0.00000 -0.00001 -0.00002 1.78726 A4 1.78549 0.00001 -0.00003 0.00004 0.00001 1.78550 A5 1.91610 -0.00001 0.00001 -0.00004 -0.00003 1.91607 A6 2.11234 -0.00000 -0.00006 0.00003 -0.00003 2.11231 A7 2.25395 0.00001 0.00005 0.00001 0.00007 2.25401 A8 1.95740 0.00001 0.00001 0.00002 0.00003 1.95742 A9 2.01064 -0.00000 0.00002 -0.00002 0.00001 2.01065 A10 2.15133 0.00000 0.00002 -0.00001 0.00001 2.15134 A11 2.12119 0.00000 -0.00004 0.00002 -0.00002 2.12117 A12 1.92524 0.00001 -0.00000 0.00003 0.00003 1.92527 A13 2.21664 0.00000 -0.00001 0.00001 -0.00000 2.21664 A14 2.14130 -0.00001 0.00001 -0.00004 -0.00003 2.14127 A15 1.95501 0.00000 -0.00000 0.00002 0.00001 1.95503 A16 1.87854 -0.00000 0.00003 -0.00001 0.00002 1.87856 A17 1.90927 0.00001 0.00003 -0.00000 0.00003 1.90930 A18 1.92215 0.00000 -0.00002 0.00003 0.00001 1.92216 A19 1.88450 -0.00001 -0.00007 -0.00001 -0.00007 1.88443 A20 1.91434 -0.00000 0.00003 -0.00003 0.00000 1.91435 A21 1.83750 -0.00000 -0.00007 0.00002 -0.00005 1.83745 A22 1.95492 -0.00000 0.00000 -0.00003 -0.00003 1.95490 A23 1.95747 -0.00001 -0.00000 0.00001 0.00000 1.95747 A24 1.93345 0.00000 0.00009 0.00001 0.00010 1.93355 A25 1.94034 0.00000 0.00020 -0.00007 0.00013 1.94047 A26 1.84249 0.00000 -0.00020 0.00006 -0.00014 1.84235 A27 2.09313 -0.00000 -0.00003 0.00001 -0.00002 2.09311 A28 2.12650 0.00000 -0.00002 0.00002 0.00000 2.12650 A29 2.06216 -0.00000 0.00004 -0.00002 0.00001 2.06217 A30 2.07440 0.00000 -0.00000 -0.00001 -0.00001 2.07439 A31 2.13844 -0.00002 -0.00008 -0.00003 -0.00011 2.13834 A32 2.06868 0.00002 0.00007 0.00005 0.00012 2.06880 A33 2.06458 0.00000 0.00003 -0.00001 0.00002 2.06460 A34 2.09014 0.00001 -0.00001 -0.00000 -0.00001 2.09013 A35 2.12713 -0.00001 -0.00002 0.00001 -0.00001 2.12712 A36 2.07415 0.00000 -0.00002 0.00003 0.00001 2.07417 A37 2.06324 -0.00001 -0.00001 -0.00002 -0.00003 2.06321 A38 2.14424 0.00000 0.00003 -0.00001 0.00002 2.14425 A39 2.08183 -0.00001 0.00006 -0.00008 -0.00002 2.08181 A40 2.04934 -0.00001 0.00003 -0.00003 0.00000 2.04934 A41 2.09091 -0.00001 0.00000 -0.00002 -0.00002 2.09089 A42 2.14226 0.00001 -0.00004 0.00006 0.00002 2.14228 A43 2.22888 -0.00001 -0.00003 0.00002 -0.00000 2.22888 A44 2.04248 -0.00000 -0.00004 -0.00001 -0.00005 2.04243 A45 2.01178 0.00001 0.00007 -0.00001 0.00006 2.01183 A46 1.96758 -0.00001 -0.00000 -0.00002 -0.00002 1.96756 A47 2.19032 -0.00001 -0.00004 0.00001 -0.00004 2.19028 A48 2.12402 0.00001 0.00004 0.00001 0.00005 2.12407 A49 1.94895 0.00000 -0.00001 0.00001 0.00001 1.94896 A50 2.09934 -0.00000 -0.00003 -0.00000 -0.00003 2.09931 A51 2.23487 -0.00000 0.00003 -0.00001 0.00003 2.23489 A52 1.99626 -0.00000 0.00003 -0.00002 0.00000 1.99626 A53 2.09852 0.00001 -0.00003 0.00002 -0.00000 2.09852 A54 2.18836 -0.00001 0.00000 -0.00000 0.00000 2.18836 A55 2.12244 0.00000 0.00005 -0.00002 0.00002 2.12246 A56 2.08006 -0.00000 -0.00002 0.00001 -0.00001 2.08005 A57 2.08069 0.00000 -0.00002 0.00001 -0.00001 2.08068 A58 2.10493 -0.00000 0.00001 -0.00001 0.00001 2.10493 A59 2.10884 0.00000 0.00001 0.00001 0.00002 2.10886 A60 2.06941 -0.00000 -0.00002 -0.00000 -0.00002 2.06938 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09967 -0.00000 0.00000 -0.00001 -0.00000 2.09966 A63 2.09426 0.00000 -0.00001 0.00001 0.00000 2.09426 A64 2.09715 0.00000 -0.00002 0.00002 -0.00000 2.09715 A65 2.09213 -0.00000 -0.00000 -0.00001 -0.00001 2.09212 A66 2.09390 -0.00000 0.00002 -0.00001 0.00001 2.09391 A67 2.08855 -0.00000 0.00001 -0.00001 -0.00000 2.08855 A68 2.09381 0.00000 -0.00001 0.00001 0.00000 2.09381 A69 2.10083 0.00000 -0.00000 0.00000 0.00000 2.10083 A70 2.10579 0.00000 0.00001 -0.00000 0.00001 2.10580 A71 2.07878 -0.00000 -0.00003 0.00002 -0.00001 2.07876 A72 2.09862 -0.00000 0.00002 -0.00001 0.00001 2.09863 A73 3.14145 -0.00000 -0.00002 0.00000 -0.00002 3.14143 A74 3.14140 -0.00000 -0.00014 0.00012 -0.00001 3.14138 D1 -0.00557 -0.00000 0.00006 -0.00011 -0.00004 -0.00561 D2 3.08228 -0.00000 -0.00013 -0.00007 -0.00020 3.08208 D3 0.00065 -0.00000 -0.00004 0.00008 0.00004 0.00069 D4 3.13559 0.00000 0.00018 0.00006 0.00024 3.13583 D5 -2.86292 -0.00001 -0.00075 -0.00021 -0.00096 -2.86388 D6 -0.76030 -0.00001 -0.00069 -0.00021 -0.00089 -0.76120 D7 1.30786 -0.00001 -0.00094 -0.00015 -0.00109 1.30677 D8 0.00234 0.00000 -0.00002 0.00007 0.00005 0.00239 D9 3.13650 0.00000 0.00000 0.00003 0.00003 3.13654 D10 -0.00521 -0.00000 0.00004 -0.00007 -0.00004 -0.00525 D11 3.13748 0.00000 0.00001 -0.00002 -0.00001 3.13747 D12 -0.00464 -0.00000 0.00003 -0.00001 0.00002 -0.00462 D13 -3.10705 -0.00000 -0.00010 -0.00003 -0.00013 -3.10717 D14 0.00140 -0.00000 -0.00000 -0.00004 -0.00004 0.00136 D15 -3.13290 -0.00000 -0.00003 0.00000 -0.00003 -3.13293 D16 0.00654 0.00000 -0.00004 0.00006 0.00001 0.00655 D17 -3.13609 -0.00000 -0.00002 0.00001 -0.00002 -3.13611 D18 3.10484 0.00000 0.00009 0.00008 0.00017 3.10501 D19 -0.03779 0.00000 0.00012 0.00003 0.00014 -0.03765 D20 1.78196 0.00000 0.00005 -0.00000 0.00005 1.78201 D21 -0.33340 0.00000 0.00006 -0.00004 0.00002 -0.33338 D22 -2.41237 -0.00000 -0.00001 -0.00000 -0.00001 -2.41238 D23 -1.31209 0.00000 -0.00010 -0.00002 -0.00012 -1.31221 D24 2.85574 -0.00000 -0.00009 -0.00006 -0.00015 2.85558 D25 0.77677 -0.00000 -0.00016 -0.00002 -0.00019 0.77658 D26 0.00911 0.00000 -0.00007 0.00010 0.00003 0.00915 D27 -3.08105 0.00000 0.00012 0.00007 0.00019 -3.08087 D28 -0.00876 -0.00000 0.00004 -0.00004 -0.00000 -0.00876 D29 -3.14060 -0.00000 -0.00000 -0.00009 -0.00009 -3.14069 D30 1.14715 0.00000 -0.00003 0.00004 0.00001 1.14716 D31 -0.96953 0.00000 -0.00004 0.00006 0.00002 -0.96951 D32 -3.01246 -0.00000 0.00003 0.00002 0.00005 -3.01241 D33 -3.04602 0.00000 -0.00001 0.00006 0.00004 -3.04598 D34 1.12048 0.00000 -0.00002 0.00008 0.00005 1.12054 D35 -0.92245 -0.00000 0.00005 0.00004 0.00009 -0.92236 D36 -0.95615 0.00000 -0.00003 0.00004 0.00001 -0.95614 D37 -3.07284 -0.00000 -0.00004 0.00006 0.00002 -3.07282 D38 1.16742 -0.00001 0.00003 0.00002 0.00005 1.16748 D39 -0.04334 -0.00000 0.00005 0.00023 0.00028 -0.04307 D40 -3.12721 0.00000 0.00019 0.00014 0.00032 -3.12688 D41 2.00254 -0.00000 0.00002 0.00024 0.00026 2.00280 D42 -1.08132 0.00000 0.00016 0.00015 0.00031 -1.08102 D43 -2.17846 0.00001 0.00018 0.00020 0.00038 -2.17808 D44 1.02086 0.00001 0.00032 0.00011 0.00043 1.02129 D45 0.09439 0.00001 0.00004 0.00033 0.00037 0.09476 D46 -3.03643 0.00000 0.00014 0.00021 0.00035 -3.03608 D47 -1.95764 0.00001 0.00001 0.00034 0.00035 -1.95729 D48 1.19472 0.00001 0.00010 0.00022 0.00033 1.19505 D49 2.22787 0.00000 -0.00008 0.00033 0.00025 2.22812 D50 -0.90295 0.00000 0.00001 0.00021 0.00023 -0.90272 D51 -3.10838 0.00000 0.00022 -0.00008 0.00014 -3.10824 D52 -0.02965 0.00000 0.00008 0.00005 0.00013 -0.02952 D53 -0.02241 0.00000 0.00008 0.00001 0.00009 -0.02232 D54 3.05632 0.00000 -0.00006 0.00014 0.00009 3.05640 D55 0.05705 -0.00000 -0.00008 -0.00028 -0.00035 0.05670 D56 -3.12420 0.00000 -0.00041 0.00025 -0.00016 -3.12436 D57 -3.02779 -0.00000 0.00006 -0.00037 -0.00030 -3.02810 D58 0.07414 0.00000 -0.00027 0.00016 -0.00011 0.07403 D59 3.13861 0.00000 0.00008 0.00008 0.00016 3.13877 D60 -0.05849 -0.00000 0.00008 -0.00013 -0.00005 -0.05854 D61 0.05734 0.00000 0.00022 -0.00005 0.00017 0.05752 D62 -3.13975 -0.00000 0.00021 -0.00026 -0.00004 -3.13980 D63 -3.10781 -0.00000 -0.00007 -0.00012 -0.00018 -3.10800 D64 0.09191 -0.00000 -0.00009 -0.00009 -0.00018 0.09174 D65 0.09008 0.00000 -0.00006 0.00010 0.00003 0.09011 D66 -2.99338 0.00000 -0.00008 0.00013 0.00004 -2.99334 D67 -0.03863 -0.00000 -0.00012 0.00007 -0.00005 -0.03869 D68 3.04197 -0.00000 -0.00010 0.00003 -0.00006 3.04191 D69 3.05789 0.00000 -0.00005 0.00034 0.00029 3.05819 D70 -0.04313 -0.00000 0.00029 -0.00020 0.00009 -0.04304 D71 0.08461 0.00000 0.00049 -0.00016 0.00033 0.08494 D72 -3.11525 -0.00000 0.00028 -0.00012 0.00016 -3.11509 D73 -3.06759 0.00000 0.00039 -0.00004 0.00035 -3.06724 D74 0.01574 -0.00000 0.00018 -0.00000 0.00018 0.01592 D75 0.00444 0.00000 0.00001 -0.00004 -0.00003 0.00441 D76 3.13570 0.00000 0.00005 0.00001 0.00006 3.13575 D77 -3.12985 -0.00000 -0.00023 -0.00002 -0.00025 -3.13010 D78 0.00140 -0.00000 -0.00019 0.00003 -0.00016 0.00124 D79 -3.08545 -0.00000 -0.00166 -0.00006 -0.00172 -3.08717 D80 0.05667 -0.00000 -0.00163 -0.00006 -0.00168 0.05499 D81 0.06704 -0.00000 -0.00171 -0.00011 -0.00181 0.06522 D82 -3.07402 -0.00000 -0.00167 -0.00011 -0.00177 -3.07580 D83 -3.13865 -0.00000 -0.00000 -0.00000 -0.00000 -3.13866 D84 0.00781 -0.00000 -0.00012 -0.00001 -0.00013 0.00768 D85 0.00241 0.00000 -0.00004 -0.00000 -0.00004 0.00236 D86 -3.13431 -0.00000 -0.00016 -0.00001 -0.00017 -3.13448 D87 3.13894 0.00000 0.00000 0.00000 0.00001 3.13894 D88 -0.00144 0.00000 -0.00001 0.00001 -0.00000 -0.00145 D89 -0.00214 -0.00000 0.00004 0.00000 0.00005 -0.00209 D90 3.14067 0.00000 0.00003 0.00001 0.00003 3.14070 D91 -0.00085 -0.00000 0.00001 0.00000 0.00001 -0.00083 D92 -3.14089 -0.00000 -0.00003 -0.00000 -0.00003 -3.14093 D93 3.13598 0.00000 0.00013 0.00001 0.00014 3.13612 D94 -0.00406 0.00000 0.00009 0.00000 0.00009 -0.00397 D95 -0.00101 0.00000 0.00002 -0.00001 0.00001 -0.00099 D96 3.14107 0.00000 0.00000 -0.00001 -0.00000 3.14107 D97 3.13904 0.00000 0.00006 0.00000 0.00006 3.13910 D98 -0.00207 0.00000 0.00005 0.00000 0.00005 -0.00202 D99 0.00128 -0.00000 -0.00002 0.00001 -0.00001 0.00126 D100 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00001 0.00000 -3.14080 D102 0.00005 -0.00000 0.00001 0.00000 0.00002 0.00007 D103 0.00031 0.00000 -0.00001 -0.00000 -0.00002 0.00029 D104 3.14068 -0.00000 0.00000 -0.00001 -0.00001 3.14067 D105 -3.14054 -0.00000 -0.00003 -0.00000 -0.00003 -3.14057 D106 -0.00017 -0.00000 -0.00001 -0.00000 -0.00002 -0.00019 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004682 0.000006 NO RMS Displacement 0.000814 0.000004 NO Predicted change in Energy=-3.245385D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198757 5.353555 7.722580 2 9 0 -0.355620 7.414876 1.488061 3 9 0 2.965683 10.151076 4.812004 4 8 0 2.741880 5.923845 5.048148 5 1 0 1.796444 5.733222 4.986341 6 7 0 5.150646 6.093246 1.617345 7 7 0 4.904493 8.153134 2.517653 8 7 0 4.749679 7.199920 3.461612 9 7 0 1.889679 7.724013 8.746862 10 7 0 -0.115183 9.155737 15.936436 11 6 0 5.143333 7.439166 1.433561 12 6 0 4.894637 5.981904 2.907196 13 6 0 4.425338 7.547268 4.821121 14 6 0 2.928383 7.315237 5.137796 15 6 0 2.020892 8.094189 4.130390 16 6 0 1.196608 7.391097 3.246515 17 6 0 0.431109 8.103017 2.335584 18 6 0 0.408838 9.499218 2.323013 19 6 0 1.254155 10.187454 3.173648 20 6 0 2.053792 9.486007 4.034205 21 6 0 2.578103 7.839145 6.473260 22 6 0 2.213997 7.118581 7.595221 23 6 0 1.760443 5.501645 9.341923 24 6 0 1.641462 6.846436 9.725671 25 6 0 1.267091 7.319378 11.067058 26 6 0 1.063724 6.428952 12.129282 27 6 0 0.708053 6.897097 13.383890 28 6 0 0.551312 8.273377 13.592509 29 6 0 0.754469 9.173084 12.537333 30 6 0 1.109384 8.694539 11.287410 31 6 0 0.183749 8.760232 14.885515 32 1 0 5.325339 7.908204 0.475968 33 1 0 4.806578 5.067737 3.476075 34 1 0 1.174738 6.308391 3.206649 35 1 0 -0.316466 9.997212 1.679672 36 1 0 2.595775 8.916833 6.600357 37 1 0 1.601283 4.619109 9.946835 38 1 0 1.185098 5.360287 11.989713 39 1 0 0.552455 6.203528 14.202799 40 1 0 0.632758 10.238042 12.702442 41 1 0 1.268021 9.382094 10.464315 42 1 0 4.680040 8.595349 4.963218 43 1 0 5.014052 6.929566 5.503812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045787 0.000000 3 F 5.663553 5.437503 0.000000 4 O 2.787974 4.948929 4.239733 0.000000 5 H 2.791595 4.438165 4.573287 0.966440 0.000000 6 N 6.821633 5.664131 5.607664 4.195386 4.767643 7 N 6.499994 5.410534 3.607604 4.006250 4.648696 8 N 5.298312 5.477699 3.703447 2.859497 3.632850 9 N 2.600722 7.604415 4.746738 4.200873 4.255991 10 N 9.342287 14.554860 11.586000 11.711650 11.630670 11 C 7.250659 5.499276 4.848763 4.596566 5.170509 12 C 5.554324 5.624282 4.973043 3.036678 3.739450 13 C 4.264798 5.829612 2.985045 2.349697 3.198304 14 C 3.325906 4.910720 2.854736 1.406695 1.951152 15 C 4.521785 3.618173 2.363898 2.464244 2.521348 16 C 5.019066 2.345664 3.632887 2.790443 2.476963 17 C 6.301098 1.345651 4.092831 4.176896 3.808751 18 C 7.038867 2.371923 3.627320 5.064853 4.816793 19 C 6.704597 3.622122 2.369569 4.889319 4.839434 20 C 5.540964 4.071572 1.370706 3.767034 3.880231 21 C 2.807643 5.799909 2.873154 2.392936 2.693851 22 C 1.769681 6.632354 4.184179 2.862453 2.983257 23 C 1.684138 8.355916 6.602270 4.424700 4.361882 24 C 2.559618 8.495274 6.067811 4.892986 4.870781 25 C 3.989736 9.715940 7.073148 6.352148 6.306442 26 C 4.675874 10.780638 8.426992 7.294778 7.214050 27 C 6.054350 11.954508 9.442590 8.635292 8.547399 28 C 6.759845 12.168698 9.297967 9.128252 9.059186 29 C 6.313209 11.243220 8.094852 8.402097 8.362765 30 C 5.005689 9.990547 6.891896 7.019272 6.996065 31 C 8.183725 13.475633 10.542733 10.552863 10.476508 32 H 8.295488 5.791459 5.422146 5.613980 6.125938 33 H 4.991516 6.009122 5.569016 2.732639 3.432882 34 H 4.727997 2.553400 4.533308 2.448454 1.970950 35 H 8.025374 2.589731 4.539568 6.106753 5.794831 36 H 3.756854 6.091156 2.204177 3.374711 3.657780 37 H 2.417374 9.121219 7.670119 5.196194 5.087812 38 H 4.385883 10.811098 8.811450 7.136280 7.039889 39 H 6.739881 12.804551 10.468707 9.416975 9.311916 40 H 7.149097 11.606442 8.228554 9.035978 9.010315 41 H 4.961099 9.331629 5.951639 6.592921 6.603158 42 H 4.927481 6.231220 2.319951 3.301607 4.062934 43 H 3.915689 6.722734 3.879760 2.526236 3.471601 6 7 8 9 10 6 N 0.000000 7 N 2.261478 0.000000 8 N 2.187881 1.350424 0.000000 9 N 8.007704 6.933708 6.032258 0.000000 10 N 15.560982 14.361967 13.531937 7.599952 0.000000 11 C 1.358430 1.319867 2.079710 8.009481 15.521984 12 C 1.319717 2.205920 1.346089 6.794588 14.315467 13 C 3.592273 2.429532 1.440177 4.676778 12.114196 14 C 4.338812 3.387069 2.477904 3.777746 11.369316 15 C 4.484922 3.304475 2.948433 4.633148 12.044601 16 C 4.469119 3.854913 3.564705 5.553827 12.879007 17 C 5.179679 4.477368 4.553412 6.586012 13.652466 18 C 5.880761 4.696887 5.042427 6.827158 13.627834 19 C 5.862359 4.230101 4.607273 6.126430 12.877432 20 C 5.190620 3.493276 3.580762 5.033954 12.102753 21 C 5.765939 4.599730 3.767542 2.378329 9.926676 22 C 6.738710 5.838730 4.850054 1.340898 8.896682 23 C 8.456510 7.967817 6.811587 2.304283 7.769039 24 C 8.867165 8.019375 7.001743 1.337842 6.855091 25 C 10.289921 9.328353 8.365733 2.436114 5.384583 26 C 11.283459 10.493223 9.450352 3.714855 4.829037 27 C 12.602952 11.715924 10.718118 4.856136 3.506374 28 C 13.011971 11.900298 11.018787 5.057007 2.591673 29 C 12.167904 10.892979 10.110578 4.213808 3.508632 30 C 10.798550 9.571031 8.759495 2.829340 4.829669 31 C 14.416214 13.252095 12.401123 6.454999 1.161989 32 H 2.151123 2.098946 3.122038 8.957978 16.437204 33 H 2.150564 3.232311 2.132991 6.583715 14.007001 34 H 4.287192 4.217685 3.693241 5.762733 13.107965 35 H 6.718195 5.600111 6.055243 7.744655 14.282994 36 H 6.271397 4.752041 4.175980 2.555166 9.724645 37 H 9.173411 8.865286 7.657095 3.341188 7.707305 38 H 11.128738 10.552432 9.424383 4.074275 5.627859 39 H 13.399596 12.620770 11.575084 5.819561 3.488090 40 H 12.667676 11.239417 10.562772 4.852505 3.491349 41 H 10.205889 8.825176 8.119216 2.466847 5.648769 42 H 4.204385 2.495340 2.051071 4.781350 11.988316 43 H 3.977777 3.228973 2.076912 4.572770 11.836576 11 12 13 14 15 11 C 0.000000 12 C 2.087358 0.000000 13 C 3.464501 2.516687 0.000000 14 C 4.317722 3.258758 1.547578 0.000000 15 C 4.177509 3.770459 2.560780 1.563706 0.000000 16 C 4.343472 3.971949 3.595618 2.565491 1.398219 17 C 4.843490 4.974831 4.737152 3.835279 2.397668 18 C 5.239311 5.730197 5.116925 4.363586 2.799899 19 C 5.070177 5.568730 4.443101 3.861418 2.425901 20 C 4.527491 4.649655 3.162622 2.587483 1.395526 21 C 5.669123 4.640311 2.495403 1.476699 2.421688 22 C 6.830069 5.518645 3.573435 2.566702 3.604740 23 C 8.817036 7.173530 5.632397 4.725239 5.826593 24 C 9.020728 7.604089 5.682935 4.787958 5.745261 25 C 10.384790 9.029467 7.002727 6.157601 7.020392 26 C 11.491831 9.996130 8.121595 7.289947 8.226266 27 C 12.758367 11.319284 9.357455 8.550016 9.422518 28 C 13.023924 11.759729 9.616266 8.834629 9.577237 29 C 12.064922 10.957379 8.698189 7.932884 8.569978 30 C 10.721337 9.587206 7.356948 6.559649 7.239766 31 C 14.397839 13.167829 10.988831 10.229324 10.931213 32 H 1.081714 3.131613 4.452036 5.275381 4.930391 33 H 3.147848 1.080314 2.846501 3.367519 4.165043 34 H 4.491352 3.746186 3.835067 2.796129 2.181364 35 H 6.034366 6.692167 6.193192 5.447996 3.884682 36 H 5.947213 5.247667 2.896324 2.194271 2.666078 37 H 9.642338 7.890495 6.543879 5.670728 6.788467 38 H 11.463931 9.830524 8.165216 7.335505 8.363117 39 H 13.625579 12.103483 10.238200 9.436906 10.352986 40 H 12.456592 11.498920 9.150910 8.428318 8.944445 41 H 10.017362 9.045645 6.721673 5.949833 6.507236 42 H 3.742977 3.332172 1.087905 2.176572 2.831225 43 H 4.104065 2.766720 1.092798 2.152376 3.493085 16 17 18 19 20 16 C 0.000000 17 C 1.386584 0.000000 18 C 2.432614 1.396435 0.000000 19 C 2.797898 2.392620 1.382683 0.000000 20 C 2.396636 2.725999 2.373652 1.368212 0.000000 21 C 3.538524 4.669001 4.968511 4.260848 2.989322 22 C 4.474437 5.640176 6.059885 5.467136 4.279159 23 C 6.406397 7.590985 8.189782 7.762779 6.643272 24 C 6.517209 7.593243 7.959646 7.364877 6.287300 25 C 7.821189 8.806338 9.052437 8.398329 7.400959 26 C 8.935710 9.955863 10.296520 9.714215 8.709540 27 C 10.161156 11.117374 11.366775 10.741216 9.794391 28 C 10.403576 11.258855 11.336866 10.616512 9.751364 29 C 9.470494 10.262810 10.225368 9.431713 8.607517 30 C 8.146322 8.996952 9.027663 8.251236 7.357127 31 C 11.762939 12.569562 12.586232 11.846964 11.035160 32 H 4.998975 5.239237 5.487702 5.389526 5.084637 33 H 4.299137 5.445950 6.348834 6.238803 5.235499 34 H 1.083661 2.128949 3.398352 3.880017 3.399240 35 H 3.396502 2.139407 1.089932 2.176007 3.379834 36 H 3.941293 4.851429 4.839167 3.893168 2.683811 37 H 7.262366 8.452104 9.130172 8.775136 7.671418 38 H 8.975958 10.064456 10.544118 10.051333 9.003683 39 H 11.039266 12.018884 12.329295 11.747604 10.790226 40 H 9.891287 10.586346 10.408100 9.549167 8.816078 41 H 7.487710 8.271199 8.187351 7.335027 6.478777 42 H 4.065905 5.019986 5.102041 4.180196 2.924639 43 H 4.458842 5.693682 6.158619 5.493661 4.178310 21 22 23 24 25 21 C 0.000000 22 C 1.382238 0.000000 23 C 3.789683 2.423048 0.000000 24 C 3.527172 2.222763 1.403524 0.000000 25 C 4.805402 3.604248 2.554142 1.470764 0.000000 26 C 6.022671 4.728258 3.019054 2.507073 1.400906 27 C 7.220897 5.985450 4.403670 3.775763 2.420446 28 C 7.414859 6.329734 5.216510 4.263452 2.792912 29 C 6.471322 5.547582 4.970120 3.755728 2.420891 30 C 5.105377 4.163661 3.795177 2.477422 1.401604 31 C 8.794735 7.743727 6.620859 5.693113 4.222595 32 H 6.596938 7.809463 9.854195 10.012757 11.357256 33 H 4.650798 5.281553 6.623850 7.227668 8.672997 34 H 3.870838 4.582143 6.215744 6.557818 7.925695 35 H 6.001189 7.048651 9.123254 8.859965 9.889462 36 H 1.085300 2.090267 4.458415 3.868442 4.926325 37 H 4.836169 3.486096 1.081721 2.238640 2.942454 38 H 6.206162 4.843737 2.713263 2.746414 2.167038 39 H 8.156240 6.874455 5.057666 4.652304 3.404217 40 H 6.952825 6.189916 5.915929 4.624029 3.405211 41 H 4.474989 3.774925 4.069413 2.667324 2.148975 42 H 2.696333 3.897390 6.104761 5.913765 7.108670 43 H 2.775070 3.500004 5.230298 5.404199 6.718733 26 27 28 29 30 26 C 0.000000 27 C 1.385534 0.000000 28 C 2.409461 1.400798 0.000000 29 C 2.791488 2.428771 1.401478 0.000000 30 C 2.417378 2.790536 2.408796 1.384657 0.000000 31 C 3.715649 2.449703 1.429684 2.451556 3.715841 32 H 12.495970 13.746131 13.963106 12.960296 11.630988 33 H 9.525747 10.877007 11.433532 10.741502 9.372294 34 H 8.924138 10.204931 10.588480 9.769583 8.425953 35 H 11.127972 12.151094 12.068154 10.941430 9.799931 36 H 6.253458 7.325240 7.313279 6.221234 4.922117 37 H 2.885753 4.219056 5.267546 5.307207 4.318359 38 H 1.084554 2.129105 3.384780 3.875919 3.408254 39 H 2.147483 1.084370 2.157945 3.410696 3.874892 40 H 3.876005 3.410565 2.158416 1.084533 2.147531 41 H 3.396306 3.874621 3.395367 2.145885 1.084151 42 H 8.314054 9.464062 9.571558 8.550503 7.263252 43 H 7.729977 8.979884 9.335357 8.523370 7.198025 31 32 33 34 35 31 C 0.000000 32 H 15.323085 0.000000 33 H 12.852253 4.163893 0.000000 34 H 11.974536 5.219531 3.847346 0.000000 35 H 13.273080 6.135374 7.332964 4.261778 0.000000 36 H 8.630541 6.780560 5.428105 4.510052 5.819064 37 H 6.599156 10.695048 7.235049 6.961733 10.047275 38 H 4.576898 12.497991 9.256497 8.834094 11.404066 39 H 2.671850 14.632574 11.595266 11.014242 13.113953 40 H 2.674199 13.301696 11.370078 10.291063 11.066187 41 H 4.594493 10.881234 8.942626 7.882263 8.947566 42 H 10.894761 4.585192 3.830359 4.539036 6.141007 43 H 10.709786 5.131651 2.760647 4.516984 7.242162 36 37 38 39 40 36 H 0.000000 37 H 5.536999 0.000000 38 H 6.609401 2.212669 0.000000 39 H 8.326722 4.660863 2.451335 0.000000 40 H 6.544804 6.332757 4.960399 4.305208 0.000000 41 H 4.112125 4.802590 4.302167 4.958989 2.478995 42 H 2.669782 7.079948 8.488338 10.398443 8.886761 43 H 3.316580 6.060170 7.693532 9.803333 9.053288 41 42 43 41 H 0.000000 42 H 6.520960 0.000000 43 H 6.682382 1.782874 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166549 0.0585208 0.0554172 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6326561125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.001247 -0.000614 0.000295 Rot= 1.000000 0.000010 -0.000003 -0.000044 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2027 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2314 1581. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987792 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002636 -0.000012341 0.000010215 2 9 0.000000614 -0.000003479 0.000000251 3 9 0.000014052 0.000002315 0.000005611 4 8 -0.000013967 -0.000032113 -0.000007752 5 1 0.000013073 0.000003656 0.000006586 6 7 -0.000008498 -0.000004522 0.000004340 7 7 -0.000001802 -0.000005919 -0.000012485 8 7 -0.000006176 -0.000006618 0.000006079 9 7 0.000003101 -0.000006490 -0.000011915 10 7 -0.000001028 0.000003228 0.000007632 11 6 0.000005686 0.000021001 -0.000005722 12 6 0.000005024 -0.000005223 -0.000002670 13 6 0.000000041 -0.000010226 0.000006016 14 6 -0.000013151 0.000057969 -0.000015636 15 6 0.000016691 -0.000031295 0.000008671 16 6 0.000002832 0.000011022 -0.000009498 17 6 -0.000011359 -0.000007262 -0.000002993 18 6 -0.000002255 0.000003964 0.000000019 19 6 0.000012891 0.000003944 0.000012151 20 6 -0.000031148 0.000000808 -0.000016210 21 6 -0.000002557 -0.000013150 0.000011077 22 6 0.000004730 0.000022271 0.000003293 23 6 0.000007433 0.000003262 -0.000011696 24 6 -0.000001328 -0.000001818 0.000009714 25 6 -0.000000062 0.000001037 0.000002169 26 6 0.000002617 -0.000006225 -0.000005144 27 6 -0.000000113 -0.000000758 0.000010708 28 6 -0.000000008 -0.000000865 0.000003107 29 6 0.000000366 0.000008225 -0.000001683 30 6 0.000003613 0.000000732 0.000000994 31 6 0.000007749 -0.000004475 -0.000011721 32 1 -0.000002223 -0.000000627 -0.000000935 33 1 -0.000000677 0.000004306 0.000003297 34 1 0.000002214 0.000001859 0.000009708 35 1 -0.000002315 -0.000005234 -0.000000761 36 1 -0.000005615 0.000000387 -0.000004403 37 1 0.000002072 0.000000621 -0.000000896 38 1 0.000000264 0.000004702 0.000003014 39 1 0.000002863 0.000001528 -0.000002036 40 1 0.000001756 -0.000002002 -0.000001121 41 1 0.000000008 -0.000000026 0.000001226 42 1 0.000000710 -0.000001187 -0.000001329 43 1 -0.000003481 0.000005020 0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057969 RMS 0.000009840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027890 RMS 0.000004440 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.16D-08 DEPred=-3.25D-08 R= 2.21D+00 Trust test= 2.21D+00 RLast= 4.23D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00264 0.00454 0.00909 0.01195 Eigenvalues --- 0.01225 0.01504 0.01565 0.01719 0.01780 Eigenvalues --- 0.01798 0.01838 0.02017 0.02046 0.02069 Eigenvalues --- 0.02075 0.02077 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02190 0.02209 0.02215 0.02236 Eigenvalues --- 0.02290 0.02306 0.02334 0.02401 0.02477 Eigenvalues --- 0.02509 0.02539 0.02557 0.03718 0.04544 Eigenvalues --- 0.05524 0.06210 0.06667 0.06882 0.07467 Eigenvalues --- 0.08219 0.08441 0.09437 0.12196 0.12979 Eigenvalues --- 0.15607 0.15867 0.15980 0.15996 0.16002 Eigenvalues --- 0.16005 0.16006 0.16017 0.16072 0.16218 Eigenvalues --- 0.16461 0.17692 0.20529 0.22015 0.22113 Eigenvalues --- 0.22487 0.23033 0.23610 0.23744 0.23850 Eigenvalues --- 0.23975 0.24130 0.24362 0.24948 0.25006 Eigenvalues --- 0.25042 0.25123 0.25487 0.25870 0.26195 Eigenvalues --- 0.27633 0.28257 0.31699 0.32775 0.34384 Eigenvalues --- 0.34674 0.34941 0.35063 0.35241 0.35326 Eigenvalues --- 0.35372 0.35446 0.35479 0.35525 0.35736 Eigenvalues --- 0.35807 0.35897 0.36502 0.37214 0.38865 Eigenvalues --- 0.40036 0.41221 0.41726 0.41951 0.42471 Eigenvalues --- 0.43756 0.44691 0.44860 0.45621 0.46208 Eigenvalues --- 0.46667 0.46973 0.47064 0.47256 0.48745 Eigenvalues --- 0.49236 0.50373 0.51752 0.52351 0.53216 Eigenvalues --- 0.54091 0.54409 0.55525 0.55760 0.57664 Eigenvalues --- 0.60842 0.67684 1.27097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.57252717D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78509 -0.71218 -0.09674 0.02384 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075814 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34421 0.00001 0.00007 0.00001 0.00008 3.34429 R2 3.18256 -0.00001 0.00004 -0.00003 0.00001 3.18257 R3 2.54291 0.00000 -0.00003 0.00001 -0.00002 2.54289 R4 2.59026 0.00001 0.00007 0.00001 0.00008 2.59034 R5 1.82631 -0.00001 -0.00001 -0.00001 -0.00002 1.82628 R6 2.65827 0.00003 0.00005 0.00003 0.00008 2.65834 R7 2.56706 0.00001 0.00001 0.00002 0.00002 2.56708 R8 2.49390 0.00000 -0.00004 0.00001 -0.00003 2.49388 R9 2.55193 0.00001 -0.00000 0.00002 0.00001 2.55194 R10 2.49419 -0.00001 -0.00000 -0.00001 -0.00001 2.49417 R11 2.54374 -0.00000 0.00003 -0.00001 0.00002 2.54376 R12 2.72154 0.00000 -0.00002 0.00001 -0.00001 2.72153 R13 2.53393 -0.00001 -0.00004 0.00000 -0.00004 2.53389 R14 2.52815 0.00001 0.00002 -0.00000 0.00002 2.52817 R15 2.19584 0.00001 0.00001 0.00000 0.00001 2.19585 R16 2.04414 -0.00000 -0.00001 0.00000 -0.00001 2.04414 R17 2.04150 -0.00000 -0.00001 0.00000 -0.00001 2.04149 R18 2.92450 -0.00000 -0.00004 -0.00000 -0.00004 2.92446 R19 2.05584 -0.00000 -0.00001 -0.00000 -0.00001 2.05583 R20 2.06509 -0.00000 -0.00001 -0.00000 -0.00001 2.06508 R21 2.95498 -0.00002 0.00004 -0.00009 -0.00005 2.95492 R22 2.79056 0.00000 0.00003 0.00001 0.00003 2.79059 R23 2.64225 -0.00001 -0.00001 -0.00001 -0.00001 2.64224 R24 2.63716 0.00000 0.00001 0.00000 0.00001 2.63717 R25 2.62026 0.00000 -0.00001 0.00000 -0.00001 2.62026 R26 2.04782 -0.00000 -0.00001 -0.00000 -0.00001 2.04781 R27 2.63888 0.00001 0.00005 -0.00001 0.00004 2.63892 R28 2.61289 0.00001 -0.00001 0.00002 0.00001 2.61291 R29 2.05967 -0.00000 -0.00000 -0.00000 -0.00000 2.05967 R30 2.58555 -0.00001 -0.00004 0.00000 -0.00004 2.58551 R31 2.61205 -0.00000 0.00001 -0.00001 0.00000 2.61205 R32 2.05092 -0.00000 -0.00001 0.00000 -0.00001 2.05091 R33 2.65228 0.00000 -0.00004 0.00002 -0.00002 2.65226 R34 2.04416 -0.00000 -0.00000 -0.00000 -0.00001 2.04415 R35 2.77934 0.00000 0.00003 -0.00000 0.00003 2.77937 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64865 0.00000 0.00003 -0.00001 0.00002 2.64866 R38 2.61828 0.00000 -0.00001 0.00001 0.00000 2.61828 R39 2.04951 -0.00000 -0.00001 -0.00001 -0.00002 2.04949 R40 2.64713 -0.00000 0.00001 -0.00001 0.00001 2.64713 R41 2.04916 -0.00000 -0.00000 -0.00000 -0.00001 2.04916 R42 2.64841 0.00000 0.00001 0.00000 0.00001 2.64842 R43 2.70171 -0.00001 -0.00003 0.00000 -0.00003 2.70168 R44 2.61662 -0.00000 -0.00002 0.00001 -0.00001 2.61661 R45 2.04947 -0.00000 -0.00000 -0.00000 -0.00001 2.04946 R46 2.04875 -0.00000 -0.00001 0.00000 -0.00001 2.04874 A1 1.55453 -0.00000 -0.00001 0.00000 -0.00001 1.55452 A2 1.90591 -0.00000 0.00004 -0.00005 -0.00001 1.90590 A3 1.78726 0.00001 -0.00001 0.00003 0.00001 1.78727 A4 1.78550 0.00001 0.00000 0.00001 0.00001 1.78551 A5 1.91607 -0.00000 -0.00002 0.00001 -0.00001 1.91606 A6 2.11231 0.00000 -0.00003 0.00000 -0.00002 2.11228 A7 2.25401 0.00000 0.00005 -0.00001 0.00004 2.25405 A8 1.95742 0.00000 0.00002 0.00001 0.00004 1.95746 A9 2.01065 -0.00001 0.00001 -0.00002 -0.00002 2.01064 A10 2.15134 0.00000 0.00001 0.00001 0.00001 2.15135 A11 2.12117 0.00000 -0.00001 0.00002 0.00000 2.12118 A12 1.92527 -0.00000 0.00002 -0.00002 0.00000 1.92527 A13 2.21664 0.00001 -0.00000 0.00003 0.00003 2.21667 A14 2.14127 -0.00000 -0.00002 -0.00001 -0.00003 2.14124 A15 1.95503 0.00000 0.00001 0.00000 0.00001 1.95504 A16 1.87856 -0.00000 0.00002 -0.00002 -0.00000 1.87856 A17 1.90930 0.00000 0.00003 0.00002 0.00004 1.90934 A18 1.92216 0.00000 0.00001 -0.00000 0.00000 1.92216 A19 1.88443 -0.00000 -0.00006 0.00001 -0.00005 1.88438 A20 1.91435 -0.00000 0.00000 -0.00001 -0.00000 1.91434 A21 1.83745 -0.00000 -0.00004 -0.00005 -0.00009 1.83736 A22 1.95490 0.00000 -0.00002 0.00002 -0.00000 1.95490 A23 1.95747 -0.00000 0.00001 -0.00003 -0.00002 1.95745 A24 1.93355 -0.00000 0.00008 -0.00000 0.00008 1.93362 A25 1.94047 -0.00000 0.00011 -0.00005 0.00007 1.94053 A26 1.84235 0.00001 -0.00013 0.00010 -0.00003 1.84232 A27 2.09311 0.00001 -0.00002 0.00004 0.00003 2.09314 A28 2.12650 -0.00001 0.00000 -0.00002 -0.00002 2.12648 A29 2.06217 -0.00000 0.00001 -0.00002 -0.00001 2.06216 A30 2.07439 0.00001 -0.00001 0.00002 0.00001 2.07440 A31 2.13834 -0.00001 -0.00008 -0.00002 -0.00010 2.13823 A32 2.06880 0.00001 0.00009 0.00000 0.00010 2.06890 A33 2.06460 -0.00000 0.00002 -0.00000 0.00002 2.06461 A34 2.09013 0.00001 -0.00001 0.00002 0.00000 2.09013 A35 2.12712 -0.00001 -0.00001 -0.00001 -0.00002 2.12710 A36 2.07417 0.00000 0.00001 0.00001 0.00002 2.07419 A37 2.06321 -0.00000 -0.00003 -0.00002 -0.00004 2.06317 A38 2.14425 0.00000 0.00001 0.00001 0.00002 2.14427 A39 2.08181 -0.00001 -0.00002 -0.00003 -0.00004 2.08177 A40 2.04934 -0.00001 0.00000 -0.00005 -0.00005 2.04929 A41 2.09089 0.00000 -0.00001 0.00000 -0.00001 2.09088 A42 2.14228 0.00001 0.00002 0.00003 0.00005 2.14233 A43 2.22888 0.00000 -0.00000 0.00001 0.00001 2.22889 A44 2.04243 -0.00000 -0.00005 -0.00001 -0.00005 2.04237 A45 2.01183 0.00000 0.00005 -0.00000 0.00004 2.01188 A46 1.96756 -0.00000 -0.00001 -0.00001 -0.00003 1.96753 A47 2.19028 -0.00000 -0.00003 0.00000 -0.00003 2.19025 A48 2.12407 0.00000 0.00004 0.00001 0.00005 2.12411 A49 1.94896 0.00000 0.00000 0.00002 0.00002 1.94898 A50 2.09931 -0.00000 -0.00003 -0.00001 -0.00004 2.09927 A51 2.23489 -0.00000 0.00003 -0.00001 0.00002 2.23491 A52 1.99626 -0.00001 0.00000 -0.00002 -0.00002 1.99624 A53 2.09852 0.00000 -0.00001 -0.00000 -0.00001 2.09851 A54 2.18836 0.00000 0.00000 0.00002 0.00003 2.18839 A55 2.12246 0.00000 0.00002 0.00001 0.00003 2.12249 A56 2.08005 -0.00000 -0.00001 -0.00001 -0.00002 2.08002 A57 2.08068 0.00000 -0.00001 -0.00000 -0.00001 2.08067 A58 2.10493 -0.00000 0.00001 0.00000 0.00001 2.10494 A59 2.10886 0.00000 0.00002 0.00001 0.00003 2.10889 A60 2.06938 -0.00000 -0.00002 -0.00001 -0.00003 2.06935 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09966 -0.00000 -0.00000 0.00000 -0.00000 2.09966 A63 2.09426 0.00000 0.00000 0.00000 0.00001 2.09427 A64 2.09715 0.00000 -0.00000 0.00000 0.00000 2.09715 A65 2.09212 -0.00000 -0.00001 -0.00000 -0.00001 2.09211 A66 2.09391 -0.00000 0.00001 -0.00000 0.00001 2.09392 A67 2.08855 -0.00000 -0.00000 -0.00000 -0.00000 2.08854 A68 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A69 2.10083 0.00000 0.00000 -0.00000 0.00000 2.10083 A70 2.10580 0.00000 0.00001 0.00000 0.00001 2.10581 A71 2.07876 0.00000 -0.00001 0.00000 -0.00001 2.07875 A72 2.09863 -0.00000 0.00000 -0.00000 0.00000 2.09863 A73 3.14143 -0.00000 -0.00001 0.00000 -0.00001 3.14142 A74 3.14138 -0.00000 -0.00002 -0.00006 -0.00008 3.14130 D1 -0.00561 -0.00000 -0.00003 0.00001 -0.00002 -0.00563 D2 3.08208 -0.00000 -0.00016 0.00001 -0.00014 3.08193 D3 0.00069 0.00000 0.00003 0.00001 0.00004 0.00073 D4 3.13583 0.00000 0.00021 -0.00004 0.00017 3.13599 D5 -2.86388 -0.00000 -0.00078 -0.00001 -0.00079 -2.86467 D6 -0.76120 -0.00001 -0.00072 -0.00003 -0.00075 -0.76195 D7 1.30677 0.00000 -0.00089 0.00009 -0.00081 1.30596 D8 0.00239 -0.00000 0.00004 -0.00011 -0.00007 0.00232 D9 3.13654 -0.00000 0.00003 -0.00003 -0.00001 3.13653 D10 -0.00525 0.00000 -0.00003 0.00012 0.00010 -0.00515 D11 3.13747 0.00000 -0.00000 0.00002 0.00002 3.13749 D12 -0.00462 -0.00000 0.00001 0.00003 0.00005 -0.00458 D13 -3.10717 -0.00000 -0.00011 0.00002 -0.00009 -3.10726 D14 0.00136 0.00000 -0.00003 0.00005 0.00002 0.00138 D15 -3.13293 -0.00000 -0.00002 -0.00002 -0.00005 -3.13297 D16 0.00655 -0.00000 0.00001 -0.00011 -0.00009 0.00646 D17 -3.13611 -0.00000 -0.00001 -0.00001 -0.00002 -3.13613 D18 3.10501 -0.00000 0.00014 -0.00009 0.00005 3.10506 D19 -0.03765 0.00000 0.00012 0.00001 0.00013 -0.03753 D20 1.78201 0.00000 0.00004 -0.00001 0.00003 1.78204 D21 -0.33338 -0.00000 0.00001 0.00000 0.00002 -0.33336 D22 -2.41238 0.00000 -0.00001 0.00001 0.00000 -2.41238 D23 -1.31221 -0.00000 -0.00010 -0.00003 -0.00013 -1.31234 D24 2.85558 -0.00000 -0.00013 -0.00001 -0.00014 2.85544 D25 0.77658 -0.00000 -0.00015 -0.00000 -0.00016 0.77643 D26 0.00915 0.00000 0.00002 -0.00002 -0.00000 0.00914 D27 -3.08087 0.00000 0.00014 -0.00003 0.00012 -3.08075 D28 -0.00876 -0.00000 0.00001 0.00003 0.00003 -0.00873 D29 -3.14069 -0.00000 -0.00007 0.00003 -0.00004 -3.14073 D30 1.14716 0.00000 0.00002 -0.00006 -0.00004 1.14712 D31 -0.96951 0.00000 0.00002 -0.00005 -0.00003 -0.96954 D32 -3.01241 -0.00000 0.00006 -0.00014 -0.00008 -3.01249 D33 -3.04598 0.00000 0.00005 -0.00008 -0.00004 -3.04601 D34 1.12054 0.00000 0.00005 -0.00008 -0.00003 1.12051 D35 -0.92236 -0.00000 0.00009 -0.00017 -0.00008 -0.92243 D36 -0.95614 -0.00000 0.00002 -0.00009 -0.00007 -0.95621 D37 -3.07282 0.00000 0.00002 -0.00008 -0.00006 -3.07288 D38 1.16748 -0.00001 0.00007 -0.00017 -0.00011 1.16737 D39 -0.04307 0.00000 0.00023 -0.00018 0.00005 -0.04301 D40 -3.12688 0.00000 0.00028 -0.00016 0.00012 -3.12677 D41 2.00280 0.00000 0.00022 -0.00023 -0.00000 2.00279 D42 -1.08102 0.00000 0.00027 -0.00021 0.00006 -1.08096 D43 -2.17808 0.00000 0.00032 -0.00022 0.00010 -2.17798 D44 1.02129 0.00000 0.00037 -0.00021 0.00016 1.02145 D45 0.09476 0.00000 0.00026 0.00020 0.00046 0.09522 D46 -3.03608 0.00000 0.00026 0.00013 0.00039 -3.03569 D47 -1.95729 0.00001 0.00024 0.00030 0.00053 -1.95676 D48 1.19505 0.00001 0.00024 0.00023 0.00047 1.19551 D49 2.22812 0.00001 0.00016 0.00027 0.00042 2.22855 D50 -0.90272 0.00000 0.00016 0.00020 0.00035 -0.90237 D51 -3.10824 0.00000 0.00012 -0.00000 0.00012 -3.10813 D52 -0.02952 0.00000 0.00011 0.00006 0.00017 -0.02935 D53 -0.02232 -0.00000 0.00007 -0.00002 0.00006 -0.02226 D54 3.05640 0.00000 0.00006 0.00005 0.00011 3.05651 D55 0.05670 0.00000 -0.00028 0.00030 0.00002 0.05672 D56 -3.12436 -0.00000 -0.00015 -0.00011 -0.00025 -3.12461 D57 -3.02810 0.00000 -0.00023 0.00031 0.00008 -3.02802 D58 0.07403 -0.00000 -0.00010 -0.00009 -0.00019 0.07383 D59 3.13877 -0.00000 0.00013 -0.00008 0.00005 3.13883 D60 -0.05854 0.00000 -0.00004 0.00011 0.00007 -0.05847 D61 0.05752 -0.00000 0.00015 -0.00014 0.00001 0.05753 D62 -3.13980 -0.00000 -0.00002 0.00005 0.00003 -3.13977 D63 -3.10800 0.00000 -0.00014 0.00010 -0.00005 -3.10804 D64 0.09174 0.00000 -0.00014 0.00008 -0.00006 0.09168 D65 0.09011 -0.00000 0.00003 -0.00009 -0.00006 0.09005 D66 -2.99334 -0.00000 0.00003 -0.00011 -0.00008 -2.99342 D67 -0.03869 -0.00000 -0.00005 -0.00002 -0.00007 -0.03876 D68 3.04191 -0.00000 -0.00006 0.00000 -0.00006 3.04186 D69 3.05819 -0.00000 0.00022 -0.00031 -0.00008 3.05810 D70 -0.04304 0.00000 0.00009 0.00011 0.00020 -0.04283 D71 0.08494 -0.00000 0.00030 -0.00016 0.00015 0.08509 D72 -3.11509 -0.00000 0.00016 -0.00015 0.00001 -3.11508 D73 -3.06724 -0.00000 0.00030 -0.00009 0.00021 -3.06702 D74 0.01592 -0.00000 0.00016 -0.00008 0.00008 0.01599 D75 0.00441 -0.00000 -0.00003 -0.00002 -0.00005 0.00436 D76 3.13575 0.00000 0.00005 -0.00002 0.00003 3.13578 D77 -3.13010 -0.00000 -0.00022 0.00003 -0.00019 -3.13030 D78 0.00124 0.00000 -0.00015 0.00004 -0.00011 0.00113 D79 -3.08717 -0.00000 -0.00155 -0.00007 -0.00163 -3.08880 D80 0.05499 -0.00000 -0.00152 -0.00009 -0.00161 0.05338 D81 0.06522 -0.00000 -0.00163 -0.00008 -0.00171 0.06351 D82 -3.07580 -0.00000 -0.00160 -0.00010 -0.00170 -3.07749 D83 -3.13866 -0.00000 -0.00000 -0.00002 -0.00002 -3.13868 D84 0.00768 -0.00000 -0.00012 -0.00002 -0.00014 0.00754 D85 0.00236 -0.00000 -0.00004 0.00000 -0.00004 0.00233 D86 -3.13448 -0.00000 -0.00016 0.00000 -0.00016 -3.13464 D87 3.13894 0.00000 0.00000 0.00002 0.00002 3.13896 D88 -0.00145 0.00000 -0.00000 0.00002 0.00001 -0.00144 D89 -0.00209 -0.00000 0.00004 -0.00000 0.00004 -0.00206 D90 3.14070 -0.00000 0.00003 -0.00001 0.00003 3.14073 D91 -0.00083 -0.00000 0.00001 0.00000 0.00001 -0.00082 D92 -3.14093 -0.00000 -0.00003 0.00000 -0.00003 -3.14095 D93 3.13612 0.00000 0.00013 0.00000 0.00013 3.13625 D94 -0.00397 0.00000 0.00008 0.00000 0.00009 -0.00389 D95 -0.00099 0.00000 0.00001 0.00000 0.00001 -0.00098 D96 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D97 3.13910 0.00000 0.00006 -0.00000 0.00006 3.13916 D98 -0.00202 0.00000 0.00004 0.00000 0.00004 -0.00198 D99 0.00126 -0.00000 -0.00001 -0.00000 -0.00002 0.00125 D100 -3.14106 0.00000 -0.00000 0.00001 0.00001 -3.14105 D101 -3.14080 -0.00000 0.00000 -0.00001 -0.00000 -3.14080 D102 0.00007 0.00000 0.00001 0.00000 0.00002 0.00008 D103 0.00029 0.00000 -0.00002 0.00001 -0.00001 0.00029 D104 3.14067 0.00000 -0.00001 0.00001 0.00000 3.14067 D105 -3.14057 -0.00000 -0.00003 -0.00000 -0.00003 -3.14060 D106 -0.00019 -0.00000 -0.00002 -0.00000 -0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004071 0.000006 NO RMS Displacement 0.000758 0.000004 NO Predicted change in Energy=-2.782904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199849 5.353598 7.722812 2 9 0 -0.355745 7.414642 1.487822 3 9 0 2.965355 10.151137 4.811744 4 8 0 2.741761 5.923942 5.048071 5 1 0 1.796325 5.733173 4.986899 6 7 0 5.150907 6.093287 1.617583 7 7 0 4.904434 8.153203 2.517720 8 7 0 4.749543 7.200029 3.461717 9 7 0 1.889312 7.723996 8.746795 10 7 0 -0.115391 9.155655 15.936410 11 6 0 5.143524 7.439207 1.433711 12 6 0 4.894767 5.981991 2.907396 13 6 0 4.425043 7.547470 4.821157 14 6 0 2.928090 7.315398 5.137705 15 6 0 2.020573 8.094202 4.130249 16 6 0 1.196372 7.391028 3.246375 17 6 0 0.430954 8.102848 2.335302 18 6 0 0.408758 9.499068 2.322547 19 6 0 1.254005 10.187403 3.173185 20 6 0 2.053422 9.486018 4.033964 21 6 0 2.577583 7.839280 6.473140 22 6 0 2.213917 7.118661 7.595209 23 6 0 1.761624 5.501641 9.342187 24 6 0 1.641754 6.846393 9.725760 25 6 0 1.267246 7.319302 11.067136 26 6 0 1.062667 6.428801 12.129067 27 6 0 0.706920 6.896951 13.383652 28 6 0 0.551306 8.273322 13.592543 29 6 0 0.755646 9.173108 12.537655 30 6 0 1.110627 8.694552 11.287764 31 6 0 0.183674 8.760167 14.885517 32 1 0 5.325609 7.908208 0.476119 33 1 0 4.806716 5.067865 3.476337 34 1 0 1.174545 6.308321 3.206727 35 1 0 -0.316449 9.996974 1.679032 36 1 0 2.594757 8.916991 6.600073 37 1 0 1.603268 4.619070 9.947254 38 1 0 1.183031 5.360059 11.989289 39 1 0 0.550360 6.203317 14.202317 40 1 0 0.634812 10.238131 12.702972 41 1 0 1.270175 9.382161 10.464895 42 1 0 4.679684 8.595567 4.963194 43 1 0 5.013672 6.929860 5.503993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046564 0.000000 3 F 5.663629 5.437515 0.000000 4 O 2.788045 4.948950 4.239697 0.000000 5 H 2.791438 4.438726 4.573370 0.966428 0.000000 6 N 6.821269 5.664454 5.607624 4.195345 4.768144 7 N 6.499658 5.410698 3.607536 4.006176 4.649057 8 N 5.297846 5.477799 3.703368 2.859390 3.633090 9 N 2.600723 7.604516 4.746947 4.200883 4.255448 10 N 9.342332 14.555089 11.586207 11.711670 11.630126 11 C 7.250364 5.499591 4.848721 4.596531 5.171019 12 C 5.553890 5.624550 4.973022 3.036659 3.739864 13 C 4.264290 5.829640 2.984939 2.349633 3.198328 14 C 3.325924 4.910709 2.854655 1.406735 1.951171 15 C 4.522118 3.618164 2.363902 2.464253 2.521625 16 C 5.019619 2.345663 3.632889 2.790462 2.477469 17 C 6.301795 1.345640 4.092853 4.176910 3.809274 18 C 7.039587 2.371933 3.627324 5.064871 4.817269 19 C 6.705176 3.622147 2.369580 4.889347 4.839817 20 C 5.541293 4.071550 1.370747 3.767043 3.880467 21 C 2.807664 5.799839 2.873202 2.392968 2.693503 22 C 1.769725 6.632567 4.184286 2.862495 2.982824 23 C 1.684142 8.356666 6.602401 4.424752 4.361575 24 C 2.559630 8.495677 6.068015 4.893025 4.870313 25 C 3.989768 9.716298 7.073387 6.352194 6.305951 26 C 4.675931 10.780532 8.427291 7.294843 7.213371 27 C 6.054411 11.954415 9.442874 8.635348 8.546733 28 C 6.759898 12.168991 9.298186 9.128289 9.058671 29 C 6.313247 11.243941 8.095002 8.402119 8.362421 30 C 5.005723 9.991361 6.892061 7.019305 6.995774 31 C 8.183766 13.475891 10.542934 10.552882 10.475971 32 H 8.295237 5.791799 5.422100 5.613941 6.126480 33 H 4.990987 6.009373 5.568983 2.732629 3.433204 34 H 4.728399 2.553502 4.533246 2.448359 1.971400 35 H 8.026204 2.589699 4.539591 6.106772 5.795325 36 H 3.756895 6.090782 2.204219 3.374710 3.657392 37 H 2.417351 9.122223 7.670236 5.196234 5.087594 38 H 4.385977 10.810641 8.811825 7.136393 7.039092 39 H 6.739943 12.804168 10.469019 9.417032 9.311143 40 H 7.149126 11.607450 8.228638 9.035982 9.010080 41 H 4.961111 9.332877 5.951729 6.592937 6.603058 42 H 4.927011 6.231240 2.319840 3.301566 4.062957 43 H 3.914762 6.722744 3.879618 2.526127 3.471421 6 7 8 9 10 6 N 0.000000 7 N 2.261471 0.000000 8 N 2.187876 1.350430 0.000000 9 N 8.007676 6.933726 6.032206 0.000000 10 N 15.560875 14.361922 13.531815 7.599938 0.000000 11 C 1.358442 1.319860 2.079720 8.009507 15.521942 12 C 1.319702 2.205924 1.346098 6.794551 14.315343 13 C 3.592272 2.429516 1.440171 4.676722 12.114069 14 C 4.338863 3.387060 2.477889 3.777769 11.369317 15 C 4.485103 3.304601 2.948518 4.633225 12.044686 16 C 4.469390 3.855071 3.564810 5.553886 12.879116 17 C 5.179906 4.477482 4.553472 6.586165 13.652730 18 C 5.880842 4.696866 5.042390 6.827436 13.628277 19 C 5.862383 4.230040 4.607216 6.126754 12.877875 20 C 5.190755 3.493374 3.580821 5.034126 12.102939 21 C 5.766015 4.599797 3.767588 2.378342 9.926653 22 C 6.738644 5.838669 4.849925 1.340876 8.896666 23 C 8.456169 7.967521 6.811175 2.304269 7.769092 24 C 8.867010 8.019269 7.001546 1.337851 6.855103 25 C 10.289801 9.328293 8.365586 2.436130 5.384580 26 C 11.283509 10.493366 9.450439 3.714921 4.829019 27 C 12.602988 11.716048 10.718183 4.856182 3.506353 28 C 13.011862 11.900246 11.018656 5.057005 2.591662 29 C 12.167646 10.892739 10.110238 4.213757 3.508639 30 C 10.798281 9.570774 8.759128 2.829286 4.829663 31 C 14.416093 13.252034 12.400984 6.454980 1.161993 32 H 2.151139 2.098939 3.122045 8.958021 16.437190 33 H 2.150564 3.232306 2.132980 6.583616 14.006805 34 H 4.287549 4.217867 3.693342 5.762584 13.107863 35 H 6.718224 5.600046 6.055174 7.745003 14.283595 36 H 6.271557 4.752220 4.176164 2.555250 9.724662 37 H 9.172921 8.864862 7.656539 3.341180 7.707424 38 H 11.128969 10.552778 9.424701 4.074408 5.627807 39 H 13.399727 12.621008 11.575278 5.819620 3.488066 40 H 12.667309 11.239038 10.562285 4.852421 3.491372 41 H 10.205474 8.824725 8.118633 2.466720 5.648768 42 H 4.204352 2.495304 2.051058 4.781365 11.988241 43 H 3.977798 3.228983 2.076932 4.572531 11.836249 11 12 13 14 15 11 C 0.000000 12 C 2.087368 0.000000 13 C 3.464495 2.516714 0.000000 14 C 4.317760 3.258845 1.547556 0.000000 15 C 4.177698 3.770650 2.560810 1.563678 0.000000 16 C 4.343741 3.972205 3.595654 2.565481 1.398211 17 C 4.843719 4.975033 4.737159 3.835261 2.397665 18 C 5.239377 5.730284 5.116868 4.363549 2.799890 19 C 5.070179 5.568777 4.443033 3.861387 2.425920 20 C 4.527635 4.649796 3.162630 2.587446 1.395529 21 C 5.669212 4.640409 2.495458 1.476718 2.421649 22 C 6.830037 5.518565 3.573279 2.566724 3.604859 23 C 8.816768 7.173134 5.631956 4.725254 5.826896 24 C 9.020637 7.603905 5.682723 4.787993 5.745457 25 C 10.384739 9.029323 7.002571 6.157644 7.020568 26 C 11.491952 9.996192 8.121733 7.290062 8.226314 27 C 12.758471 11.319327 9.357561 8.550108 9.422556 28 C 13.023878 11.759601 9.616128 8.834648 9.577360 29 C 12.064720 10.957073 8.697788 7.932835 8.570213 30 C 10.721125 9.586881 7.356505 6.559609 7.240058 31 C 14.397782 13.167690 10.988685 10.229322 10.931308 32 H 1.081711 3.131620 4.452022 5.275405 4.930570 33 H 3.147860 1.080311 2.846517 3.367608 4.165203 34 H 4.491691 3.746484 3.835051 2.796033 2.181291 35 H 6.034374 6.692215 6.193123 5.447963 3.884672 36 H 5.947383 5.247870 2.896563 2.194250 2.665839 37 H 9.641940 7.889938 6.543303 5.670723 6.788831 38 H 11.464231 9.830797 8.165631 7.335720 8.363105 39 H 13.625780 12.103640 10.238461 9.437029 10.352948 40 H 12.456272 11.498489 9.150329 8.428212 8.944738 41 H 10.016995 9.045143 6.720942 5.949718 6.507662 42 H 3.742936 3.332169 1.087899 2.176550 2.831261 43 H 4.104082 2.766751 1.092791 2.152315 3.493066 16 17 18 19 20 16 C 0.000000 17 C 1.386581 0.000000 18 C 2.432617 1.396455 0.000000 19 C 2.797925 2.392661 1.382690 0.000000 20 C 2.396625 2.725988 2.373612 1.368192 0.000000 21 C 3.538458 4.668960 4.968513 4.260897 2.989326 22 C 4.474588 5.640408 6.060190 5.467440 4.279323 23 C 6.406888 7.591666 8.190544 7.763416 6.643616 24 C 6.517471 7.593654 7.960184 7.365388 6.287578 25 C 7.821412 8.806717 9.052967 8.398848 7.401233 26 C 8.935658 9.955869 10.296697 9.714501 8.709700 27 C 10.161106 11.117391 11.366968 10.741509 9.794540 28 C 10.403737 11.259174 11.337353 10.616991 9.751586 29 C 9.470899 10.263473 10.226192 9.432415 8.607840 30 C 8.146807 8.997702 9.028565 8.252003 7.357507 31 C 11.763066 12.569849 12.586693 11.847419 11.035354 32 H 4.999239 5.239475 5.487765 5.389513 5.084776 33 H 4.299367 5.446135 6.348924 6.238856 5.235614 34 H 1.083653 2.129000 3.398393 3.880041 3.399192 35 H 3.396490 2.139395 1.089930 2.176024 3.379803 36 H 3.940981 4.851097 4.838867 3.892958 2.683608 37 H 7.262995 8.452978 9.131122 8.775894 7.671820 38 H 8.975721 10.064193 10.544041 10.051466 9.003795 39 H 11.039051 12.018674 12.329272 11.747757 10.790307 40 H 9.891844 10.587236 10.409156 9.550017 8.816453 41 H 7.488463 8.272316 8.188622 7.336055 6.479285 42 H 4.065937 5.019990 5.101974 4.180114 2.924658 43 H 4.458845 5.693665 6.158544 5.493573 4.178279 21 22 23 24 25 21 C 0.000000 22 C 1.382238 0.000000 23 C 3.789693 2.423067 0.000000 24 C 3.527199 2.222779 1.403515 0.000000 25 C 4.805430 3.604265 2.554164 1.470779 0.000000 26 C 6.022784 4.728335 3.019084 2.507112 1.400908 27 C 7.220979 5.985505 4.403718 3.775798 2.420453 28 C 7.414856 6.329734 5.216571 4.263474 2.792920 29 C 6.471236 5.547530 4.970179 3.755735 2.420900 30 C 5.105297 4.163610 3.795228 2.477428 1.401613 31 C 8.794710 7.743709 6.620909 5.693121 4.222588 32 H 6.597019 7.809446 9.853969 10.012696 11.357234 33 H 4.650872 5.281427 6.623364 7.227408 8.672777 34 H 3.870634 4.582108 6.216048 6.557865 7.925699 35 H 6.001211 7.049013 9.124162 8.860618 9.890122 36 H 1.085296 2.090293 4.458466 3.868528 4.926413 37 H 4.836167 3.486110 1.081718 2.238639 2.942499 38 H 6.206385 4.843898 2.713294 2.746485 2.167047 39 H 8.156358 6.874530 5.057705 4.652338 3.404219 40 H 6.952672 6.189824 5.915989 4.624026 3.405215 41 H 4.474807 3.774808 4.069451 2.667304 2.148974 42 H 2.696431 3.897276 6.104346 5.913600 7.108565 43 H 2.775036 3.499637 5.229470 5.403713 6.718329 26 27 28 29 30 26 C 0.000000 27 C 1.385534 0.000000 28 C 2.409462 1.400802 0.000000 29 C 2.791492 2.428781 1.401485 0.000000 30 C 2.417379 2.790537 2.408792 1.384649 0.000000 31 C 3.715631 2.449685 1.429669 2.451556 3.715827 32 H 12.496100 13.746248 13.963089 12.960138 11.630825 33 H 9.525743 10.876984 11.433332 10.741121 9.371891 34 H 8.923855 10.204654 10.588428 9.769785 8.426230 35 H 11.128210 12.151360 12.068791 10.942478 9.801050 36 H 6.253652 7.325396 7.313319 6.221158 4.922049 37 H 2.885772 4.219125 5.267666 5.307344 4.318474 38 H 1.084543 2.129077 3.384759 3.875913 3.408258 39 H 2.147479 1.084367 2.157949 3.410704 3.874890 40 H 3.876006 3.410573 2.158422 1.084530 2.147521 41 H 3.396302 3.874618 3.395362 2.145875 1.084147 42 H 8.314291 9.464263 9.571469 8.550093 7.262793 43 H 7.730013 8.979879 9.335001 8.522637 7.197216 31 32 33 34 35 31 C 0.000000 32 H 15.323057 0.000000 33 H 12.852043 4.163905 0.000000 34 H 11.974452 5.219885 3.847608 0.000000 35 H 13.273698 6.135370 7.333024 4.261816 0.000000 36 H 8.630556 6.780709 5.428284 4.509652 5.818774 37 H 6.599270 10.694702 7.234381 6.962189 10.048415 38 H 4.576853 12.498284 9.256718 8.833610 11.403982 39 H 2.671835 14.632777 11.595364 11.013793 13.113956 40 H 2.674211 13.301430 11.369575 10.291423 11.067534 41 H 4.594482 10.880934 8.942047 7.882806 8.949120 42 H 10.894664 4.585141 3.830347 4.539017 6.140929 43 H 10.709430 5.131665 2.760660 4.516928 7.242079 36 37 38 39 40 36 H 0.000000 37 H 5.537038 0.000000 38 H 6.609719 2.212594 0.000000 39 H 8.326926 4.660903 2.451295 0.000000 40 H 6.544629 6.332909 4.960390 4.305217 0.000000 41 H 4.111903 4.802700 4.302171 4.958982 2.478984 42 H 2.670133 7.079387 8.488881 10.398826 8.886123 43 H 3.316811 6.059140 7.693968 9.803564 9.052313 41 42 43 41 H 0.000000 42 H 6.520137 0.000000 43 H 6.681174 1.782861 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166392 0.0585200 0.0554159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6163217772 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.001098 -0.000531 0.000233 Rot= 1.000000 0.000008 -0.000003 -0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3369 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3346 2675. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987796 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004750 0.000000675 0.000009892 2 9 -0.000002188 -0.000005591 -0.000004794 3 9 -0.000006633 -0.000005660 -0.000000524 4 8 -0.000000901 -0.000011244 -0.000002510 5 1 -0.000001015 0.000001187 0.000001055 6 7 0.000006329 -0.000000700 -0.000008499 7 7 -0.000004199 -0.000004123 -0.000005977 8 7 0.000007124 -0.000004498 -0.000002030 9 7 0.000001118 0.000001890 -0.000000065 10 7 0.000004025 0.000000775 0.000000799 11 6 -0.000003750 0.000008699 -0.000001961 12 6 -0.000011218 0.000004551 0.000009349 13 6 -0.000001128 -0.000003443 0.000009031 14 6 -0.000029904 0.000027230 -0.000005374 15 6 0.000015357 -0.000024116 0.000005320 16 6 0.000003423 0.000005706 -0.000002579 17 6 -0.000002805 0.000010271 0.000003558 18 6 -0.000005333 -0.000008468 0.000000145 19 6 -0.000003048 -0.000000659 0.000005817 20 6 0.000010379 0.000008252 -0.000007699 21 6 0.000006724 -0.000009552 -0.000000957 22 6 0.000008373 -0.000000547 0.000001749 23 6 0.000007944 -0.000003217 -0.000015656 24 6 -0.000004168 0.000006416 0.000012419 25 6 0.000002802 0.000005353 -0.000002681 26 6 0.000003081 -0.000001413 -0.000006632 27 6 0.000000332 0.000006506 0.000006156 28 6 0.000005325 -0.000004594 -0.000005335 29 6 -0.000000521 0.000003556 0.000005711 30 6 0.000003683 -0.000007504 -0.000004451 31 6 -0.000002752 0.000002078 0.000002983 32 1 -0.000000973 -0.000001091 -0.000002713 33 1 -0.000000758 0.000000780 0.000002011 34 1 -0.000001912 -0.000001634 0.000004525 35 1 -0.000002907 -0.000001589 -0.000000679 36 1 -0.000005878 0.000002314 0.000001066 37 1 0.000001388 -0.000001834 0.000000430 38 1 0.000001241 -0.000000219 0.000000553 39 1 0.000002688 0.000000381 0.000000061 40 1 0.000001206 -0.000000313 -0.000000216 41 1 0.000000190 0.000001502 -0.000000025 42 1 0.000001516 0.000002584 -0.000000927 43 1 0.000002491 0.000001302 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029904 RMS 0.000006499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019045 RMS 0.000003200 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.05D-08 DEPred=-2.78D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.86D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00270 0.00382 0.00893 0.01147 Eigenvalues --- 0.01200 0.01512 0.01553 0.01732 0.01778 Eigenvalues --- 0.01798 0.01840 0.02018 0.02044 0.02074 Eigenvalues --- 0.02076 0.02080 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02195 0.02209 0.02215 0.02227 Eigenvalues --- 0.02295 0.02310 0.02347 0.02418 0.02497 Eigenvalues --- 0.02529 0.02552 0.02601 0.04025 0.04519 Eigenvalues --- 0.05520 0.06165 0.06556 0.06808 0.07417 Eigenvalues --- 0.08239 0.08441 0.09487 0.12046 0.12939 Eigenvalues --- 0.15559 0.15872 0.15985 0.15992 0.16002 Eigenvalues --- 0.16004 0.16009 0.16022 0.16056 0.16091 Eigenvalues --- 0.16463 0.17972 0.20308 0.21799 0.22042 Eigenvalues --- 0.22440 0.23013 0.23599 0.23697 0.23850 Eigenvalues --- 0.24010 0.24064 0.24408 0.24954 0.24985 Eigenvalues --- 0.25049 0.25098 0.25443 0.25871 0.26582 Eigenvalues --- 0.27772 0.28468 0.31788 0.32594 0.34369 Eigenvalues --- 0.34676 0.34848 0.34966 0.35194 0.35324 Eigenvalues --- 0.35371 0.35408 0.35447 0.35525 0.35761 Eigenvalues --- 0.35823 0.35879 0.36547 0.37028 0.39018 Eigenvalues --- 0.40204 0.41203 0.41377 0.41812 0.42473 Eigenvalues --- 0.43391 0.44589 0.44882 0.45593 0.46304 Eigenvalues --- 0.46676 0.46904 0.47020 0.47555 0.49096 Eigenvalues --- 0.49432 0.50476 0.51674 0.52353 0.54025 Eigenvalues --- 0.54100 0.54493 0.55606 0.56559 0.57410 Eigenvalues --- 0.60693 0.66988 1.27083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.09923162D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.19292 -0.19292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045953 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34429 -0.00000 0.00002 0.00002 0.00004 3.34433 R2 3.18257 -0.00001 0.00000 -0.00003 -0.00003 3.18254 R3 2.54289 0.00001 -0.00000 0.00001 0.00000 2.54289 R4 2.59034 -0.00001 0.00002 0.00001 0.00003 2.59037 R5 1.82628 0.00000 -0.00000 -0.00000 -0.00001 1.82628 R6 2.65834 0.00001 0.00001 0.00005 0.00006 2.65841 R7 2.56708 0.00000 0.00000 0.00001 0.00001 2.56710 R8 2.49388 0.00001 -0.00001 0.00000 -0.00000 2.49387 R9 2.55194 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00001 -0.00001 2.49417 R11 2.54376 -0.00001 0.00000 -0.00000 -0.00000 2.54376 R12 2.72153 0.00000 -0.00000 0.00000 -0.00000 2.72153 R13 2.53389 0.00000 -0.00001 -0.00000 -0.00001 2.53388 R14 2.52817 -0.00000 0.00000 -0.00001 -0.00000 2.52817 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 -0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92446 0.00000 -0.00001 0.00002 0.00001 2.92447 R19 2.05583 0.00000 -0.00000 0.00000 0.00000 2.05583 R20 2.06508 0.00000 -0.00000 -0.00000 -0.00000 2.06507 R21 2.95492 -0.00002 -0.00001 -0.00008 -0.00009 2.95483 R22 2.79059 -0.00000 0.00001 0.00001 0.00001 2.79061 R23 2.64224 -0.00000 -0.00000 -0.00001 -0.00002 2.64222 R24 2.63717 0.00000 0.00000 0.00001 0.00001 2.63718 R25 2.62026 0.00000 -0.00000 0.00001 0.00000 2.62026 R26 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R27 2.63892 -0.00001 0.00001 -0.00000 0.00000 2.63892 R28 2.61291 0.00000 0.00000 0.00001 0.00001 2.61292 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58551 0.00000 -0.00001 -0.00001 -0.00002 2.58549 R31 2.61205 -0.00000 0.00000 -0.00002 -0.00002 2.61203 R32 2.05091 0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65226 0.00001 -0.00000 0.00001 0.00001 2.65227 R34 2.04415 0.00000 -0.00000 0.00000 0.00000 2.04415 R35 2.77937 -0.00001 0.00001 -0.00001 -0.00001 2.77936 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 0.00000 2.64867 R38 2.61828 0.00000 0.00000 0.00001 0.00001 2.61829 R39 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04948 R40 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R41 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64843 R43 2.70168 0.00000 -0.00001 0.00000 -0.00000 2.70168 R44 2.61661 0.00000 -0.00000 0.00000 -0.00000 2.61661 R45 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 -0.00000 0.00000 -0.00000 2.04874 A1 1.55452 0.00000 -0.00000 -0.00001 -0.00001 1.55451 A2 1.90590 -0.00000 -0.00000 -0.00002 -0.00002 1.90588 A3 1.78727 -0.00000 0.00000 -0.00001 -0.00001 1.78727 A4 1.78551 0.00000 0.00000 -0.00000 0.00000 1.78551 A5 1.91606 -0.00000 -0.00000 -0.00000 -0.00000 1.91606 A6 2.11228 0.00000 -0.00000 -0.00000 -0.00001 2.11228 A7 2.25405 -0.00000 0.00001 0.00000 0.00001 2.25406 A8 1.95746 -0.00000 0.00001 -0.00001 0.00000 1.95746 A9 2.01064 -0.00000 -0.00000 0.00000 0.00000 2.01064 A10 2.15135 -0.00000 0.00000 -0.00001 -0.00001 2.15134 A11 2.12118 0.00000 0.00000 0.00001 0.00001 2.12118 A12 1.92527 -0.00000 0.00000 0.00001 0.00001 1.92528 A13 2.21667 0.00000 0.00001 0.00001 0.00002 2.21669 A14 2.14124 -0.00000 -0.00001 -0.00002 -0.00002 2.14122 A15 1.95504 -0.00000 0.00000 -0.00001 -0.00001 1.95503 A16 1.87856 -0.00000 -0.00000 -0.00001 -0.00001 1.87855 A17 1.90934 0.00000 0.00001 0.00001 0.00002 1.90936 A18 1.92216 0.00000 0.00000 -0.00000 0.00000 1.92216 A19 1.88438 0.00000 -0.00001 0.00002 0.00001 1.88439 A20 1.91434 -0.00000 -0.00000 -0.00001 -0.00001 1.91434 A21 1.83736 0.00001 -0.00002 -0.00002 -0.00003 1.83733 A22 1.95490 -0.00000 -0.00000 -0.00001 -0.00001 1.95489 A23 1.95745 -0.00000 -0.00000 -0.00004 -0.00004 1.95741 A24 1.93362 -0.00000 0.00002 -0.00002 -0.00000 1.93362 A25 1.94053 -0.00001 0.00001 -0.00007 -0.00006 1.94047 A26 1.84232 0.00001 -0.00001 0.00014 0.00014 1.84246 A27 2.09314 0.00000 0.00001 0.00002 0.00003 2.09317 A28 2.12648 -0.00000 -0.00000 -0.00000 -0.00001 2.12648 A29 2.06216 -0.00000 -0.00000 -0.00002 -0.00002 2.06214 A30 2.07440 0.00000 0.00000 0.00001 0.00001 2.07441 A31 2.13823 -0.00000 -0.00002 -0.00004 -0.00006 2.13817 A32 2.06890 0.00000 0.00002 0.00003 0.00005 2.06895 A33 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 A34 2.09013 0.00000 0.00000 0.00001 0.00001 2.09014 A35 2.12710 -0.00000 -0.00000 -0.00000 -0.00001 2.12710 A36 2.07419 -0.00000 0.00000 -0.00000 0.00000 2.07420 A37 2.06317 -0.00000 -0.00001 -0.00001 -0.00001 2.06315 A38 2.14427 0.00000 0.00000 0.00001 0.00001 2.14429 A39 2.08177 0.00000 -0.00001 -0.00001 -0.00002 2.08175 A40 2.04929 -0.00000 -0.00001 -0.00002 -0.00003 2.04926 A41 2.09088 0.00000 -0.00000 0.00001 0.00000 2.09088 A42 2.14233 -0.00000 0.00001 0.00002 0.00003 2.14236 A43 2.22889 0.00000 0.00000 -0.00001 -0.00001 2.22888 A44 2.04237 0.00000 -0.00001 0.00001 0.00000 2.04238 A45 2.01188 -0.00000 0.00001 -0.00000 0.00001 2.01189 A46 1.96753 0.00000 -0.00000 0.00001 0.00000 1.96753 A47 2.19025 0.00000 -0.00001 -0.00001 -0.00001 2.19024 A48 2.12411 -0.00000 0.00001 0.00000 0.00001 2.12413 A49 1.94898 0.00000 0.00000 0.00002 0.00002 1.94900 A50 2.09927 -0.00000 -0.00001 -0.00000 -0.00001 2.09926 A51 2.23491 -0.00000 0.00000 -0.00001 -0.00001 2.23490 A52 1.99624 -0.00000 -0.00000 -0.00001 -0.00001 1.99624 A53 2.09851 -0.00000 -0.00000 0.00000 0.00000 2.09851 A54 2.18839 0.00000 0.00000 0.00000 0.00001 2.18839 A55 2.12249 -0.00000 0.00001 -0.00001 -0.00000 2.12249 A56 2.08002 0.00000 -0.00000 0.00000 -0.00000 2.08002 A57 2.08067 0.00000 -0.00000 0.00001 0.00001 2.08067 A58 2.10494 -0.00000 0.00000 -0.00001 -0.00000 2.10493 A59 2.10889 0.00000 0.00000 0.00000 0.00001 2.10889 A60 2.06935 0.00000 -0.00001 0.00000 -0.00000 2.06935 A61 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08925 A62 2.09966 -0.00000 -0.00000 -0.00000 -0.00000 2.09966 A63 2.09427 0.00000 0.00000 0.00001 0.00001 2.09427 A64 2.09715 0.00000 0.00000 0.00001 0.00001 2.09716 A65 2.09211 0.00000 -0.00000 -0.00000 -0.00001 2.09211 A66 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A67 2.08854 -0.00000 -0.00000 -0.00001 -0.00001 2.08854 A68 2.09381 0.00000 0.00000 0.00001 0.00001 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 0.00000 2.10581 A71 2.07875 0.00000 -0.00000 0.00000 0.00000 2.07875 A72 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A73 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 A74 3.14130 0.00000 -0.00002 0.00005 0.00003 3.14133 D1 -0.00563 -0.00000 -0.00000 -0.00001 -0.00001 -0.00564 D2 3.08193 0.00000 -0.00003 0.00000 -0.00002 3.08191 D3 0.00073 0.00000 0.00001 -0.00002 -0.00001 0.00072 D4 3.13599 0.00000 0.00003 -0.00002 0.00001 3.13600 D5 -2.86467 -0.00000 -0.00015 -0.00021 -0.00037 -2.86504 D6 -0.76195 -0.00001 -0.00014 -0.00025 -0.00040 -0.76234 D7 1.30596 0.00001 -0.00016 -0.00010 -0.00025 1.30571 D8 0.00232 0.00000 -0.00001 0.00008 0.00006 0.00239 D9 3.13653 0.00000 -0.00000 0.00003 0.00003 3.13657 D10 -0.00515 -0.00000 0.00002 -0.00012 -0.00011 -0.00526 D11 3.13749 -0.00000 0.00000 -0.00001 -0.00000 3.13748 D12 -0.00458 -0.00000 0.00001 -0.00008 -0.00007 -0.00465 D13 -3.10726 -0.00000 -0.00002 -0.00004 -0.00006 -3.10732 D14 0.00138 0.00000 0.00000 0.00000 0.00001 0.00138 D15 -3.13297 0.00000 -0.00001 0.00004 0.00004 -3.13294 D16 0.00646 0.00000 -0.00002 0.00014 0.00012 0.00658 D17 -3.13613 0.00000 -0.00000 0.00003 0.00002 -3.13610 D18 3.10506 0.00000 0.00001 0.00009 0.00010 3.10515 D19 -0.03753 -0.00000 0.00002 -0.00002 0.00000 -0.03753 D20 1.78204 -0.00000 0.00001 -0.00006 -0.00005 1.78198 D21 -0.33336 -0.00000 0.00000 -0.00004 -0.00004 -0.33340 D22 -2.41238 0.00000 0.00000 -0.00003 -0.00003 -2.41241 D23 -1.31234 -0.00000 -0.00003 -0.00000 -0.00003 -1.31237 D24 2.85544 0.00000 -0.00003 0.00001 -0.00002 2.85543 D25 0.77643 0.00000 -0.00003 0.00002 -0.00001 0.77642 D26 0.00914 0.00000 -0.00000 0.00003 0.00003 0.00917 D27 -3.08075 -0.00000 0.00002 0.00002 0.00004 -3.08071 D28 -0.00873 -0.00000 0.00001 -0.00004 -0.00003 -0.00876 D29 -3.14073 -0.00000 -0.00001 -0.00004 -0.00004 -3.14077 D30 1.14712 0.00000 -0.00001 0.00016 0.00015 1.14727 D31 -0.96954 0.00000 -0.00001 0.00018 0.00018 -0.96937 D32 -3.01249 -0.00000 -0.00002 0.00006 0.00005 -3.01244 D33 -3.04601 -0.00000 -0.00001 0.00014 0.00013 -3.04588 D34 1.12051 0.00000 -0.00001 0.00016 0.00016 1.12067 D35 -0.92243 -0.00000 -0.00001 0.00004 0.00003 -0.92241 D36 -0.95621 0.00000 -0.00001 0.00014 0.00012 -0.95609 D37 -3.07288 0.00000 -0.00001 0.00016 0.00015 -3.07272 D38 1.16737 -0.00000 -0.00002 0.00004 0.00002 1.16739 D39 -0.04301 0.00000 0.00001 -0.00005 -0.00004 -0.04306 D40 -3.12677 0.00000 0.00002 -0.00004 -0.00002 -3.12678 D41 2.00279 0.00000 -0.00000 -0.00009 -0.00009 2.00270 D42 -1.08096 0.00000 0.00001 -0.00008 -0.00007 -1.08102 D43 -2.17798 -0.00000 0.00002 -0.00010 -0.00008 -2.17806 D44 1.02145 -0.00000 0.00003 -0.00009 -0.00006 1.02140 D45 0.09522 0.00000 0.00009 0.00035 0.00043 0.09566 D46 -3.03569 0.00000 0.00008 0.00022 0.00029 -3.03540 D47 -1.95676 0.00000 0.00010 0.00044 0.00054 -1.95622 D48 1.19551 0.00000 0.00009 0.00031 0.00040 1.19591 D49 2.22855 0.00000 0.00008 0.00041 0.00049 2.22904 D50 -0.90237 0.00000 0.00007 0.00029 0.00035 -0.90201 D51 -3.10813 -0.00000 0.00002 -0.00005 -0.00003 -3.10815 D52 -0.02935 0.00000 0.00003 0.00003 0.00007 -0.02928 D53 -0.02226 -0.00000 0.00001 -0.00006 -0.00005 -0.02232 D54 3.05651 0.00000 0.00002 0.00002 0.00004 3.05656 D55 0.05672 -0.00000 0.00000 -0.00010 -0.00010 0.05663 D56 -3.12461 0.00000 -0.00005 0.00010 0.00005 -3.12456 D57 -3.02802 -0.00000 0.00002 -0.00009 -0.00007 -3.02809 D58 0.07383 0.00000 -0.00004 0.00011 0.00008 0.07391 D59 3.13883 -0.00000 0.00001 -0.00001 -0.00000 3.13883 D60 -0.05847 -0.00000 0.00001 -0.00001 0.00001 -0.05846 D61 0.05753 -0.00000 0.00000 -0.00009 -0.00009 0.05744 D62 -3.13977 -0.00000 0.00001 -0.00008 -0.00008 -3.13985 D63 -3.10804 0.00000 -0.00001 0.00004 0.00003 -3.10801 D64 0.09168 0.00000 -0.00001 -0.00003 -0.00004 0.09164 D65 0.09005 0.00000 -0.00001 0.00003 0.00002 0.09007 D66 -2.99342 0.00000 -0.00002 -0.00003 -0.00005 -2.99346 D67 -0.03876 0.00000 -0.00001 0.00001 -0.00000 -0.03876 D68 3.04186 0.00000 -0.00001 0.00008 0.00007 3.04192 D69 3.05810 0.00000 -0.00002 0.00012 0.00010 3.05820 D70 -0.04283 -0.00000 0.00004 -0.00009 -0.00005 -0.04288 D71 0.08509 -0.00000 0.00003 -0.00022 -0.00019 0.08489 D72 -3.11508 -0.00000 0.00000 -0.00021 -0.00021 -3.11529 D73 -3.06702 -0.00000 0.00004 -0.00010 -0.00006 -3.06708 D74 0.01599 -0.00000 0.00001 -0.00009 -0.00007 0.01592 D75 0.00436 -0.00000 -0.00001 0.00003 0.00002 0.00438 D76 3.13578 0.00000 0.00001 0.00003 0.00004 3.13582 D77 -3.13030 0.00000 -0.00004 0.00004 0.00000 -3.13029 D78 0.00113 0.00000 -0.00002 0.00004 0.00001 0.00115 D79 -3.08880 -0.00000 -0.00031 0.00016 -0.00016 -3.08895 D80 0.05338 -0.00000 -0.00031 0.00015 -0.00016 0.05322 D81 0.06351 -0.00000 -0.00033 0.00016 -0.00017 0.06334 D82 -3.07749 -0.00000 -0.00033 0.00015 -0.00017 -3.07767 D83 -3.13868 -0.00000 -0.00000 -0.00001 -0.00001 -3.13869 D84 0.00754 -0.00000 -0.00003 0.00000 -0.00002 0.00752 D85 0.00233 -0.00000 -0.00001 0.00000 -0.00000 0.00232 D86 -3.13464 -0.00000 -0.00003 0.00001 -0.00002 -3.13466 D87 3.13896 0.00000 0.00000 0.00001 0.00001 3.13897 D88 -0.00144 0.00000 0.00000 0.00001 0.00001 -0.00143 D89 -0.00206 0.00000 0.00001 -0.00000 0.00000 -0.00205 D90 3.14073 0.00000 0.00001 -0.00000 0.00000 3.14073 D91 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D92 -3.14095 -0.00000 -0.00001 0.00000 -0.00000 -3.14096 D93 3.13625 0.00000 0.00002 -0.00001 0.00001 3.13626 D94 -0.00389 0.00000 0.00002 -0.00001 0.00001 -0.00388 D95 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D96 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13916 0.00000 0.00001 -0.00000 0.00001 3.13917 D98 -0.00198 -0.00000 0.00001 -0.00000 0.00000 -0.00197 D99 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14080 0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14060 -0.00000 -0.00001 0.00000 -0.00001 -3.14060 D106 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001982 0.000006 NO RMS Displacement 0.000460 0.000004 NO Predicted change in Energy=-1.049611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199828 5.353642 7.722857 2 9 0 -0.355187 7.414645 1.486832 3 9 0 2.964987 10.151133 4.811695 4 8 0 2.741188 5.923970 5.048056 5 1 0 1.795742 5.733239 4.986995 6 7 0 5.151145 6.093385 1.617951 7 7 0 4.904508 8.153253 2.518162 8 7 0 4.749368 7.200021 3.462063 9 7 0 1.888914 7.724027 8.746788 10 7 0 -0.114780 9.155522 15.936709 11 6 0 5.143842 7.439325 1.434168 12 6 0 4.894608 5.982014 2.907678 13 6 0 4.424616 7.547394 4.821459 14 6 0 2.927562 7.315456 5.137656 15 6 0 2.020384 8.094208 4.129929 16 6 0 1.196430 7.391046 3.245829 17 6 0 0.431275 8.102859 2.334527 18 6 0 0.409103 9.499081 2.321747 19 6 0 1.254142 10.187423 3.172598 20 6 0 2.053309 9.486023 4.033581 21 6 0 2.576881 7.839357 6.473047 22 6 0 2.213500 7.118721 7.595186 23 6 0 1.761801 5.501667 9.342272 24 6 0 1.641703 6.846410 9.725826 25 6 0 1.267324 7.319286 11.067247 26 6 0 1.062930 6.428762 12.129194 27 6 0 0.707312 6.896886 13.383829 28 6 0 0.551646 8.273246 13.592743 29 6 0 0.755798 9.173057 12.537837 30 6 0 1.110649 8.694526 11.287901 31 6 0 0.184150 8.760059 14.885766 32 1 0 5.326200 7.908379 0.476654 33 1 0 4.806361 5.067866 3.476550 34 1 0 1.174580 6.308337 3.206286 35 1 0 -0.315892 9.996975 1.677983 36 1 0 2.593790 8.917082 6.599900 37 1 0 1.603729 4.619085 9.947398 38 1 0 1.183324 5.360028 11.989396 39 1 0 0.550890 6.203235 14.202504 40 1 0 0.634926 10.238070 12.703174 41 1 0 1.270052 9.382150 10.465016 42 1 0 4.679333 8.595458 4.963616 43 1 0 5.013033 6.929692 5.504391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047258 0.000000 3 F 5.663590 5.437522 0.000000 4 O 2.787993 4.948936 4.239677 0.000000 5 H 2.791472 4.439005 4.573363 0.966424 0.000000 6 N 6.821097 5.664152 5.607550 4.195498 4.768531 7 N 6.499382 5.410506 3.607431 4.006247 4.649304 8 N 5.297512 5.477598 3.703321 2.859452 3.633287 9 N 2.600736 7.605173 4.746970 4.200857 4.255344 10 N 9.342327 14.556352 11.586290 11.711629 11.630062 11 C 7.250166 5.499337 4.848609 4.596654 5.171372 12 C 5.553615 5.624196 4.972954 3.036742 3.740110 13 C 4.263840 5.829569 2.984973 2.349634 3.198365 14 C 3.325894 4.910682 2.854596 1.406768 1.951185 15 C 4.522392 3.618163 2.363900 2.464234 2.521746 16 C 5.020120 2.345665 3.632880 2.790450 2.477732 17 C 6.302387 1.345640 4.092858 4.176901 3.809522 18 C 7.040124 2.371939 3.627335 5.064859 4.817456 19 C 6.705566 3.622160 2.369588 4.889343 4.839950 20 C 5.541551 4.071534 1.370763 3.767035 3.880557 21 C 2.807663 5.799978 2.873156 2.392970 2.693373 22 C 1.769743 6.633077 4.184265 2.862474 2.982741 23 C 1.684127 8.357574 6.602372 4.424684 4.361560 24 C 2.559638 8.496557 6.068028 4.892985 4.870256 25 C 3.989771 9.717304 7.073426 6.352153 6.305889 26 C 4.675920 10.781599 8.427316 7.294785 7.213305 27 C 6.054404 11.955564 9.442918 8.635296 8.546670 28 C 6.759894 12.170153 9.298251 9.128246 9.058604 29 C 6.313255 11.245044 8.095086 8.402093 8.362359 30 C 5.005732 9.992383 6.892134 7.019281 6.995712 31 C 8.183759 13.477108 10.543009 10.552838 10.475902 32 H 8.295078 5.791579 5.421979 5.614078 6.126870 33 H 4.990671 6.008987 5.568921 2.732669 3.433365 34 H 4.728846 2.553552 4.533209 2.448288 1.971675 35 H 8.026823 2.589693 4.539613 6.106758 5.795515 36 H 3.756906 6.090751 2.204166 3.374710 3.657212 37 H 2.417331 9.123249 7.670203 5.196161 5.087612 38 H 4.385964 10.811675 8.811832 7.136328 7.039031 39 H 6.739928 12.805342 10.469052 9.416969 9.311076 40 H 7.149134 11.608548 8.228741 9.035964 9.010017 41 H 4.961128 9.333824 5.951821 6.592929 6.603000 42 H 4.926532 6.231271 2.319954 3.301572 4.062996 43 H 3.914032 6.722629 3.879691 2.526064 3.471334 6 7 8 9 10 6 N 0.000000 7 N 2.261475 0.000000 8 N 2.187879 1.350433 0.000000 9 N 8.007587 6.933529 6.032006 0.000000 10 N 15.560638 14.361587 13.531471 7.599930 0.000000 11 C 1.358449 1.319855 2.079720 8.009371 15.521667 12 C 1.319700 2.205924 1.346098 6.794410 14.315054 13 C 3.592277 2.429514 1.440170 4.676450 12.113668 14 C 4.338906 3.387030 2.477885 3.777770 11.369311 15 C 4.484974 3.304459 2.948385 4.633541 12.045138 16 C 4.469192 3.854906 3.564634 5.554364 12.879871 17 C 5.179637 4.477284 4.553283 6.586753 13.653777 18 C 5.880566 4.696647 5.042212 6.828016 13.629368 19 C 5.862141 4.229811 4.607056 6.127222 12.878715 20 C 5.190554 3.493151 3.580666 5.034478 12.103482 21 C 5.766039 4.599728 3.767556 2.378339 9.926642 22 C 6.738576 5.838489 4.849737 1.340872 8.896653 23 C 8.455939 7.967182 6.810787 2.304266 7.769093 24 C 8.866841 8.018988 7.001240 1.337850 6.855092 25 C 10.289611 9.327994 8.365267 2.436129 5.384573 26 C 11.283271 10.493023 9.450070 3.714920 4.829016 27 C 12.602743 11.715700 10.717815 4.856181 3.506347 28 C 13.011642 11.899923 11.018320 5.056997 2.591661 29 C 12.167472 10.892460 10.109953 4.213751 3.508638 30 C 10.798123 9.570510 8.758856 2.829279 4.829659 31 C 14.415863 13.251703 12.400642 6.454970 1.161994 32 H 2.151141 2.098938 3.122046 8.957903 16.436937 33 H 2.150571 3.232299 2.132966 6.583471 14.006502 34 H 4.287433 4.217771 3.693187 5.762951 13.108492 35 H 6.717895 5.599802 6.054977 7.745673 14.284948 36 H 6.271614 4.752203 4.176223 2.555260 9.724670 37 H 9.172644 8.864481 7.656098 3.341176 7.707424 38 H 11.128714 10.552421 9.424312 4.074415 5.627799 39 H 13.399454 12.620634 11.574881 5.819618 3.488063 40 H 12.667155 11.238784 10.562032 4.852411 3.491377 41 H 10.205362 8.824509 8.118416 2.466712 5.648764 42 H 4.204337 2.495295 2.051051 4.781026 11.987741 43 H 3.977801 3.229001 2.076945 4.572114 11.835626 11 12 13 14 15 11 C 0.000000 12 C 2.087368 0.000000 13 C 3.464493 2.516718 0.000000 14 C 4.317762 3.258856 1.547561 0.000000 15 C 4.177559 3.770468 2.560772 1.563631 0.000000 16 C 4.343560 3.971931 3.595586 2.565452 1.398202 17 C 4.843472 4.974720 4.737103 3.835230 2.397668 18 C 5.239098 5.729994 5.116833 4.363508 2.799896 19 C 5.069906 5.568540 4.443016 3.861345 2.425934 20 C 4.527397 4.649593 3.162614 2.587404 1.395534 21 C 5.669182 4.640414 2.495418 1.476726 2.421743 22 C 6.829923 5.518440 3.573004 2.566718 3.605118 23 C 8.816509 7.172811 5.631459 4.725211 5.827233 24 C 9.020429 7.603665 5.682323 4.787979 5.745821 25 C 10.384509 9.029068 7.002171 6.157634 7.020968 26 C 11.491678 9.995884 8.121284 7.290040 8.226704 27 C 12.758191 11.319019 9.357119 8.550092 9.422972 28 C 13.023619 11.759324 9.615726 8.834638 9.577792 29 C 12.064503 10.956846 8.697442 7.932838 8.570648 30 C 10.720925 9.586668 7.356164 6.559612 7.240481 31 C 14.397513 13.167405 10.988284 10.229313 10.931749 32 H 1.081710 3.131617 4.452021 5.275411 4.930453 33 H 3.147862 1.080310 2.846502 3.367613 4.165011 34 H 4.491612 3.746233 3.834942 2.795966 2.181246 35 H 6.034046 6.691888 6.193085 5.447924 3.884680 36 H 5.947380 5.247942 2.896691 2.194258 2.665835 37 H 9.641641 7.889557 6.542755 5.670675 6.789184 38 H 11.463944 9.830468 8.165161 7.335693 8.363470 39 H 13.625473 12.103302 10.237993 9.437005 10.353354 40 H 12.456075 11.498289 9.150023 8.428221 8.945176 41 H 10.016838 9.044982 6.720665 5.949733 6.508081 42 H 3.742916 3.332164 1.087900 2.176556 2.831306 43 H 4.104090 2.766774 1.092789 2.152324 3.493021 16 17 18 19 20 16 C 0.000000 17 C 1.386583 0.000000 18 C 2.432617 1.396456 0.000000 19 C 2.797931 2.392672 1.382698 0.000000 20 C 2.396607 2.725972 2.373596 1.368182 0.000000 21 C 3.538582 4.669091 4.968625 4.260988 2.989420 22 C 4.474986 5.640868 6.060620 5.467777 4.279580 23 C 6.407496 7.592430 8.191268 7.763948 6.643964 24 C 6.518072 7.594413 7.960927 7.365960 6.287975 25 C 7.822069 8.807575 9.053829 8.399516 7.401688 26 C 8.936329 9.956761 10.297590 9.715179 8.710146 27 C 10.161815 11.118347 11.367938 10.742248 9.795023 28 C 10.404454 11.260149 11.338358 10.617768 9.752097 29 C 9.471596 10.264413 10.227169 9.433186 8.608359 30 C 8.147475 8.998584 9.029474 8.252725 7.358004 31 C 11.763802 12.570862 12.587745 11.848230 11.035882 32 H 4.999096 5.239256 5.487489 5.389230 5.084535 33 H 4.299069 5.445804 6.348631 6.238630 5.235426 34 H 1.083651 2.129033 3.398414 3.880048 3.399157 35 H 3.396487 2.139388 1.089930 2.176040 3.379797 36 H 3.940964 4.851066 4.838820 3.892920 2.683618 37 H 7.263655 8.453823 9.131924 8.776474 7.672185 38 H 8.976367 10.065048 10.544885 10.052098 9.004204 39 H 11.039762 12.019640 12.330251 11.748495 10.790780 40 H 9.892533 10.588175 10.410146 9.550805 8.816985 41 H 7.489098 8.273149 8.189490 7.336763 6.479787 42 H 4.065958 5.020036 5.102045 4.180194 2.924734 43 H 4.458745 5.693581 6.158503 5.493571 4.178286 21 22 23 24 25 21 C 0.000000 22 C 1.382229 0.000000 23 C 3.789670 2.423057 0.000000 24 C 3.527191 2.222776 1.403521 0.000000 25 C 4.805423 3.604259 2.554170 1.470776 0.000000 26 C 6.022775 4.728328 3.019083 2.507107 1.400907 27 C 7.220972 5.985499 4.403722 3.775794 2.420451 28 C 7.414844 6.329722 5.216573 4.263465 2.792913 29 C 6.471227 5.547521 4.970189 3.755731 2.420900 30 C 5.105288 4.163602 3.795236 2.477424 1.401614 31 C 8.794697 7.743695 6.620909 5.693109 4.222580 32 H 6.596988 7.809350 9.853749 10.012516 11.357031 33 H 4.650885 5.281297 6.623007 7.227152 8.672506 34 H 3.870684 4.582414 6.216579 6.558363 7.926243 35 H 6.001340 7.049500 9.125016 8.861490 9.891151 36 H 1.085297 2.090291 4.458460 3.868535 4.926424 37 H 4.836143 3.486101 1.081719 2.238640 2.942502 38 H 6.206381 4.843897 2.713294 2.746486 2.167049 39 H 8.156349 6.874520 5.057703 4.652331 3.404215 40 H 6.952661 6.189812 5.915998 4.624020 3.405215 41 H 4.474799 3.774801 4.069461 2.667302 2.148976 42 H 2.696363 3.896953 6.103782 5.913122 7.108075 43 H 2.775000 3.499220 5.228680 5.403084 6.717700 26 27 28 29 30 26 C 0.000000 27 C 1.385537 0.000000 28 C 2.409463 1.400802 0.000000 29 C 2.791501 2.428787 1.401487 0.000000 30 C 2.417383 2.790539 2.408788 1.384649 0.000000 31 C 3.715628 2.449679 1.429667 2.451554 3.715822 32 H 12.495856 13.745995 13.962854 12.959943 11.630647 33 H 9.525416 10.876658 11.433041 10.740883 9.371667 34 H 8.924418 10.205249 10.589023 9.770355 8.426772 35 H 11.129290 12.152544 12.070019 10.943664 9.802138 36 H 6.253668 7.325413 7.313326 6.221160 4.922051 37 H 2.885763 4.219123 5.267667 5.307355 4.318483 38 H 1.084541 2.129075 3.384756 3.875919 3.408262 39 H 2.147478 1.084365 2.157951 3.410710 3.874890 40 H 3.876013 3.410579 2.158426 1.084528 2.147520 41 H 3.396305 3.874620 3.395357 2.145871 1.084147 42 H 8.313750 9.463724 9.570969 8.549653 7.262361 43 H 7.729312 8.979190 9.334375 8.522095 7.196682 31 32 33 34 35 31 C 0.000000 32 H 15.322811 0.000000 33 H 12.851744 4.163907 0.000000 34 H 11.975063 5.219863 3.847290 0.000000 35 H 13.274996 6.135032 7.332696 4.261839 0.000000 36 H 8.630562 6.780684 5.428374 4.509581 5.818736 37 H 6.599269 10.694448 7.233956 6.962781 10.049371 38 H 4.576846 12.498029 9.256365 8.834160 11.405005 39 H 2.671834 14.632499 11.595006 11.014392 13.115158 40 H 2.674215 13.301252 11.369365 10.291983 11.068740 41 H 4.594476 10.880795 8.941878 7.883312 8.950149 42 H 10.894165 4.585122 3.830327 4.538989 6.141001 43 H 10.708807 5.131670 2.760661 4.516756 7.242034 36 37 38 39 40 36 H 0.000000 37 H 5.537033 0.000000 38 H 6.609743 2.212576 0.000000 39 H 8.326943 4.660893 2.451288 0.000000 40 H 6.544625 6.332920 4.960394 4.305223 0.000000 41 H 4.111897 4.802713 4.302175 4.958982 2.478979 42 H 2.670272 7.078768 8.488325 10.398260 8.885728 43 H 3.317016 6.058264 7.693231 9.802837 9.051832 41 42 43 41 H 0.000000 42 H 6.519776 0.000000 43 H 6.680738 1.782854 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166583 0.0585176 0.0554138 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6131079243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000022 0.000039 -0.000066 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2146 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1951 1835. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987797 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004849 0.000006244 0.000005455 2 9 -0.000003844 -0.000005149 -0.000004958 3 9 -0.000008426 -0.000007322 -0.000007563 4 8 0.000007573 0.000002482 -0.000002008 5 1 -0.000006641 0.000000796 -0.000000878 6 7 -0.000007208 0.000003659 -0.000010798 7 7 0.000002455 -0.000003524 -0.000001661 8 7 -0.000000695 -0.000003291 -0.000005907 9 7 -0.000000045 0.000002404 0.000006013 10 7 0.000003841 -0.000000374 -0.000002477 11 6 0.000000663 0.000002259 -0.000003084 12 6 0.000004388 0.000004634 0.000015583 13 6 -0.000003417 0.000000234 0.000003782 14 6 -0.000027890 0.000004701 0.000002528 15 6 0.000011004 -0.000009108 -0.000002370 16 6 0.000003498 0.000000626 0.000000458 17 6 -0.000001442 0.000014648 0.000006817 18 6 -0.000002221 -0.000012190 -0.000004114 19 6 -0.000008098 -0.000002709 -0.000001850 20 6 0.000012739 0.000006436 0.000013440 21 6 0.000007744 -0.000003818 -0.000003261 22 6 0.000008227 -0.000008416 -0.000003346 23 6 0.000007672 -0.000005118 -0.000007488 24 6 -0.000004640 0.000007207 0.000008112 25 6 0.000002482 0.000004594 -0.000003261 26 6 0.000002057 0.000001551 -0.000003083 27 6 0.000001307 0.000006631 0.000001750 28 6 0.000004276 -0.000003930 -0.000005694 29 6 -0.000000165 -0.000000357 0.000005858 30 6 0.000003357 -0.000006998 -0.000004130 31 6 -0.000002062 0.000004058 0.000008196 32 1 -0.000001458 -0.000000470 -0.000003075 33 1 -0.000000310 -0.000001291 0.000000804 34 1 -0.000002574 -0.000002159 0.000000372 35 1 -0.000002717 -0.000000149 0.000000272 36 1 -0.000004257 0.000001596 0.000001910 37 1 0.000001301 -0.000001469 0.000000957 38 1 0.000001578 -0.000001215 -0.000000073 39 1 0.000002374 0.000000203 0.000001415 40 1 0.000000851 0.000000627 0.000000386 41 1 0.000000472 0.000001333 -0.000000579 42 1 0.000000237 0.000002711 -0.000001566 43 1 0.000002862 -0.000000580 -0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027890 RMS 0.000005564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012248 RMS 0.000002881 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.33D-08 DEPred=-1.05D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.41D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00266 0.00305 0.00763 0.01104 Eigenvalues --- 0.01206 0.01521 0.01542 0.01728 0.01777 Eigenvalues --- 0.01798 0.01841 0.02011 0.02038 0.02074 Eigenvalues --- 0.02075 0.02079 0.02137 0.02142 0.02162 Eigenvalues --- 0.02179 0.02181 0.02198 0.02209 0.02215 Eigenvalues --- 0.02283 0.02295 0.02313 0.02441 0.02479 Eigenvalues --- 0.02526 0.02552 0.03214 0.04257 0.04680 Eigenvalues --- 0.05517 0.05987 0.06480 0.06848 0.07403 Eigenvalues --- 0.08239 0.08442 0.09450 0.12212 0.13050 Eigenvalues --- 0.15653 0.15873 0.15897 0.15988 0.15999 Eigenvalues --- 0.16004 0.16005 0.16014 0.16081 0.16098 Eigenvalues --- 0.16473 0.17711 0.19453 0.22040 0.22415 Eigenvalues --- 0.22473 0.23009 0.23628 0.23666 0.23857 Eigenvalues --- 0.23961 0.24074 0.24635 0.24883 0.24980 Eigenvalues --- 0.25030 0.25123 0.25382 0.25868 0.26633 Eigenvalues --- 0.27727 0.28679 0.31688 0.32716 0.34361 Eigenvalues --- 0.34568 0.34683 0.34960 0.35180 0.35325 Eigenvalues --- 0.35370 0.35412 0.35448 0.35530 0.35763 Eigenvalues --- 0.35832 0.35877 0.36535 0.36708 0.38998 Eigenvalues --- 0.40135 0.41181 0.41746 0.42211 0.42479 Eigenvalues --- 0.43225 0.44674 0.45074 0.45583 0.46369 Eigenvalues --- 0.46683 0.46857 0.47031 0.47814 0.49126 Eigenvalues --- 0.49502 0.50605 0.51746 0.52369 0.53909 Eigenvalues --- 0.54088 0.54633 0.55653 0.57235 0.60018 Eigenvalues --- 0.61479 0.66263 1.27372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.68335128D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58589 -0.40252 -0.18337 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049314 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34433 -0.00001 0.00004 -0.00002 0.00002 3.34435 R2 3.18254 -0.00000 -0.00002 -0.00001 -0.00003 3.18251 R3 2.54289 0.00001 -0.00000 0.00001 0.00001 2.54290 R4 2.59037 -0.00001 0.00003 -0.00002 0.00001 2.59038 R5 1.82628 0.00001 -0.00001 0.00001 -0.00000 1.82627 R6 2.65841 -0.00000 0.00005 0.00000 0.00005 2.65846 R7 2.56710 -0.00000 0.00001 -0.00000 0.00001 2.56711 R8 2.49387 0.00001 -0.00001 0.00001 0.00001 2.49388 R9 2.55195 0.00000 0.00001 0.00000 0.00001 2.55195 R10 2.49417 0.00000 -0.00001 0.00000 -0.00001 2.49416 R11 2.54376 -0.00001 0.00000 -0.00001 -0.00001 2.54375 R12 2.72153 0.00000 -0.00000 0.00001 0.00001 2.72153 R13 2.53388 0.00001 -0.00001 0.00001 -0.00000 2.53388 R14 2.52817 -0.00000 0.00000 -0.00000 0.00000 2.52817 R15 2.19585 -0.00000 0.00000 -0.00000 0.00000 2.19585 R16 2.04414 0.00000 -0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92447 0.00001 -0.00000 0.00003 0.00002 2.92449 R19 2.05583 0.00000 -0.00000 0.00001 0.00000 2.05584 R20 2.06507 0.00000 -0.00000 0.00000 -0.00000 2.06507 R21 2.95483 -0.00001 -0.00006 -0.00003 -0.00009 2.95474 R22 2.79061 -0.00000 0.00001 -0.00000 0.00001 2.79062 R23 2.64222 0.00000 -0.00001 -0.00000 -0.00002 2.64220 R24 2.63718 -0.00000 0.00001 0.00000 0.00001 2.63719 R25 2.62026 0.00000 0.00000 0.00001 0.00001 2.62027 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63892 -0.00001 0.00001 -0.00002 -0.00001 2.63891 R28 2.61292 0.00000 0.00001 0.00000 0.00001 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58549 0.00001 -0.00002 0.00001 -0.00001 2.58548 R31 2.61203 0.00000 -0.00001 -0.00000 -0.00001 2.61202 R32 2.05091 0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65227 0.00001 0.00000 0.00001 0.00002 2.65228 R34 2.04415 0.00000 -0.00000 0.00000 0.00000 2.04415 R35 2.77936 -0.00001 0.00000 -0.00001 -0.00001 2.77936 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64867 -0.00000 0.00000 -0.00001 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00001 2.61829 R39 2.04948 0.00000 -0.00001 0.00000 -0.00000 2.04948 R40 2.64713 -0.00000 0.00000 -0.00001 -0.00000 2.64713 R41 2.04915 0.00000 -0.00000 0.00000 -0.00000 2.04915 R42 2.64843 -0.00000 0.00000 -0.00000 0.00000 2.64843 R43 2.70168 0.00001 -0.00001 0.00001 0.00000 2.70168 R44 2.61661 0.00000 -0.00000 0.00001 0.00000 2.61661 R45 2.04946 0.00000 -0.00000 0.00000 -0.00000 2.04946 R46 2.04874 0.00000 -0.00000 0.00000 -0.00000 2.04874 A1 1.55451 0.00000 -0.00001 0.00001 -0.00000 1.55451 A2 1.90588 -0.00000 -0.00001 -0.00001 -0.00003 1.90585 A3 1.78727 0.00000 -0.00000 -0.00000 -0.00000 1.78727 A4 1.78551 0.00000 0.00000 0.00001 0.00001 1.78552 A5 1.91606 -0.00000 -0.00000 -0.00000 -0.00001 1.91605 A6 2.11228 0.00000 -0.00001 0.00001 0.00001 2.11229 A7 2.25406 -0.00000 0.00001 -0.00001 -0.00000 2.25406 A8 1.95746 0.00000 0.00001 0.00000 0.00001 1.95747 A9 2.01064 -0.00000 -0.00000 -0.00000 -0.00001 2.01063 A10 2.15134 0.00000 -0.00000 -0.00000 -0.00001 2.15133 A11 2.12118 0.00000 0.00000 0.00001 0.00001 2.12120 A12 1.92528 -0.00000 0.00000 0.00000 0.00001 1.92528 A13 2.21669 0.00000 0.00002 -0.00000 0.00002 2.21671 A14 2.14122 0.00000 -0.00002 -0.00000 -0.00002 2.14119 A15 1.95503 0.00000 -0.00000 0.00001 0.00001 1.95503 A16 1.87855 -0.00000 -0.00001 -0.00000 -0.00001 1.87854 A17 1.90936 -0.00000 0.00002 -0.00002 0.00000 1.90936 A18 1.92216 0.00000 0.00000 0.00001 0.00001 1.92217 A19 1.88439 0.00000 -0.00000 0.00001 0.00000 1.88439 A20 1.91434 0.00000 -0.00001 -0.00000 -0.00001 1.91433 A21 1.83733 0.00000 -0.00003 0.00000 -0.00003 1.83730 A22 1.95489 -0.00000 -0.00000 -0.00001 -0.00002 1.95487 A23 1.95741 0.00000 -0.00003 -0.00001 -0.00004 1.95737 A24 1.93362 -0.00000 0.00001 -0.00002 -0.00001 1.93361 A25 1.94047 -0.00001 -0.00002 -0.00005 -0.00007 1.94040 A26 1.84246 0.00001 0.00007 0.00009 0.00016 1.84262 A27 2.09317 0.00000 0.00002 -0.00000 0.00002 2.09319 A28 2.12648 -0.00000 -0.00001 0.00001 -0.00000 2.12648 A29 2.06214 -0.00000 -0.00001 -0.00000 -0.00002 2.06212 A30 2.07441 0.00000 0.00001 0.00001 0.00002 2.07442 A31 2.13817 0.00000 -0.00005 0.00000 -0.00005 2.13813 A32 2.06895 -0.00000 0.00005 -0.00001 0.00004 2.06899 A33 2.06461 -0.00000 0.00000 -0.00001 -0.00000 2.06461 A34 2.09014 -0.00000 0.00000 0.00000 0.00001 2.09015 A35 2.12710 0.00000 -0.00001 0.00000 -0.00000 2.12709 A36 2.07420 -0.00000 0.00001 -0.00001 -0.00000 2.07419 A37 2.06315 0.00000 -0.00002 0.00001 -0.00001 2.06314 A38 2.14429 -0.00000 0.00001 -0.00000 0.00001 2.14430 A39 2.08175 0.00000 -0.00002 0.00002 -0.00000 2.08174 A40 2.04926 0.00000 -0.00002 0.00001 -0.00002 2.04925 A41 2.09088 0.00000 0.00000 0.00001 0.00001 2.09089 A42 2.14236 -0.00000 0.00003 -0.00001 0.00001 2.14238 A43 2.22888 0.00000 -0.00000 0.00000 0.00000 2.22888 A44 2.04238 0.00000 -0.00001 0.00001 0.00001 2.04238 A45 2.01189 -0.00001 0.00001 -0.00002 -0.00001 2.01188 A46 1.96753 -0.00000 -0.00000 -0.00000 -0.00001 1.96753 A47 2.19024 0.00000 -0.00001 0.00001 0.00000 2.19024 A48 2.12413 -0.00000 0.00002 -0.00001 0.00001 2.12413 A49 1.94900 0.00000 0.00001 0.00000 0.00002 1.94901 A50 2.09926 -0.00000 -0.00001 -0.00000 -0.00001 2.09925 A51 2.23490 0.00000 -0.00000 -0.00000 -0.00000 2.23490 A52 1.99624 -0.00000 -0.00001 -0.00001 -0.00002 1.99622 A53 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A54 2.18839 0.00000 0.00001 0.00001 0.00002 2.18841 A55 2.12249 -0.00000 0.00000 -0.00001 -0.00000 2.12249 A56 2.08002 0.00000 -0.00001 0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10493 -0.00000 -0.00000 -0.00000 -0.00000 2.10493 A59 2.10889 -0.00000 0.00001 -0.00000 0.00001 2.10890 A60 2.06935 0.00000 -0.00001 0.00000 -0.00001 2.06934 A61 2.08925 0.00000 -0.00000 0.00000 -0.00000 2.08925 A62 2.09966 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00001 0.00000 0.00001 2.09428 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 -0.00001 0.00000 -0.00000 2.09210 A66 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A67 2.08854 0.00000 -0.00000 -0.00000 -0.00000 2.08853 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09383 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 0.00000 2.10581 A71 2.07875 0.00000 -0.00000 0.00000 0.00000 2.07876 A72 2.09862 -0.00000 -0.00000 -0.00000 -0.00001 2.09862 A73 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 A74 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14134 D1 -0.00564 -0.00000 -0.00001 -0.00005 -0.00006 -0.00570 D2 3.08191 0.00000 -0.00004 0.00001 -0.00003 3.08188 D3 0.00072 0.00000 0.00000 0.00005 0.00005 0.00077 D4 3.13600 0.00000 0.00004 0.00000 0.00004 3.13605 D5 -2.86504 -0.00000 -0.00036 0.00011 -0.00025 -2.86529 D6 -0.76234 -0.00000 -0.00037 0.00008 -0.00029 -0.76264 D7 1.30571 0.00001 -0.00030 0.00018 -0.00012 1.30559 D8 0.00239 -0.00000 0.00002 -0.00009 -0.00007 0.00232 D9 3.13657 -0.00000 0.00002 -0.00004 -0.00002 3.13654 D10 -0.00526 0.00000 -0.00004 0.00014 0.00010 -0.00516 D11 3.13748 -0.00000 0.00000 0.00000 0.00001 3.13749 D12 -0.00465 0.00000 -0.00003 0.00009 0.00006 -0.00459 D13 -3.10732 0.00000 -0.00005 0.00008 0.00004 -3.10728 D14 0.00138 0.00000 0.00001 0.00000 0.00001 0.00139 D15 -3.13294 -0.00000 0.00001 -0.00005 -0.00003 -3.13297 D16 0.00658 -0.00000 0.00005 -0.00016 -0.00010 0.00647 D17 -3.13610 -0.00000 0.00001 -0.00002 -0.00001 -3.13612 D18 3.10515 -0.00000 0.00007 -0.00015 -0.00008 3.10507 D19 -0.03753 -0.00000 0.00002 -0.00002 0.00001 -0.03752 D20 1.78198 0.00000 -0.00002 0.00003 0.00001 1.78199 D21 -0.33340 -0.00000 -0.00002 0.00002 -0.00000 -0.33340 D22 -2.41241 0.00000 -0.00002 0.00004 0.00002 -2.41240 D23 -1.31237 0.00000 -0.00004 0.00002 -0.00002 -1.31239 D24 2.85543 -0.00000 -0.00003 0.00001 -0.00002 2.85540 D25 0.77642 0.00000 -0.00004 0.00003 -0.00001 0.77641 D26 0.00917 0.00000 0.00001 0.00003 0.00005 0.00921 D27 -3.08071 -0.00000 0.00004 -0.00003 0.00002 -3.08069 D28 -0.00876 0.00000 -0.00001 0.00001 -0.00001 -0.00876 D29 -3.14077 -0.00000 -0.00003 -0.00001 -0.00005 -3.14082 D30 1.14727 -0.00000 0.00008 -0.00014 -0.00006 1.14721 D31 -0.96937 0.00000 0.00010 -0.00011 -0.00001 -0.96938 D32 -3.01244 -0.00000 0.00001 -0.00017 -0.00016 -3.01260 D33 -3.04588 -0.00000 0.00007 -0.00013 -0.00006 -3.04594 D34 1.12067 0.00000 0.00009 -0.00010 -0.00001 1.12066 D35 -0.92241 -0.00000 0.00000 -0.00016 -0.00016 -0.92257 D36 -0.95609 -0.00000 0.00006 -0.00012 -0.00006 -0.95615 D37 -3.07272 0.00000 0.00008 -0.00010 -0.00002 -3.07274 D38 1.16739 -0.00000 -0.00001 -0.00016 -0.00017 1.16722 D39 -0.04306 0.00000 -0.00002 -0.00009 -0.00011 -0.04317 D40 -3.12678 0.00000 0.00001 -0.00013 -0.00012 -3.12690 D41 2.00270 0.00000 -0.00005 -0.00011 -0.00017 2.00253 D42 -1.08102 0.00000 -0.00003 -0.00015 -0.00018 -1.08120 D43 -2.17806 -0.00000 -0.00003 -0.00013 -0.00016 -2.17823 D44 1.02140 -0.00001 -0.00000 -0.00017 -0.00017 1.02123 D45 0.09566 0.00000 0.00034 0.00007 0.00041 0.09606 D46 -3.03540 0.00000 0.00024 0.00003 0.00027 -3.03513 D47 -1.95622 0.00000 0.00041 0.00010 0.00052 -1.95570 D48 1.19591 0.00000 0.00032 0.00006 0.00038 1.19629 D49 2.22904 0.00000 0.00037 0.00011 0.00047 2.22951 D50 -0.90201 0.00000 0.00027 0.00006 0.00034 -0.90168 D51 -3.10815 -0.00000 0.00001 -0.00005 -0.00004 -3.10820 D52 -0.02928 -0.00000 0.00007 -0.00002 0.00005 -0.02923 D53 -0.02232 -0.00000 -0.00002 -0.00002 -0.00004 -0.02235 D54 3.05656 0.00000 0.00004 0.00001 0.00006 3.05662 D55 0.05663 0.00000 -0.00005 0.00006 0.00001 0.05664 D56 -3.12456 0.00000 -0.00002 0.00008 0.00006 -3.12450 D57 -3.02809 0.00000 -0.00003 0.00003 0.00000 -3.02808 D58 0.07391 0.00000 0.00001 0.00004 0.00005 0.07396 D59 3.13883 -0.00000 0.00001 -0.00002 -0.00001 3.13882 D60 -0.05846 -0.00000 0.00002 -0.00000 0.00001 -0.05845 D61 0.05744 -0.00000 -0.00005 -0.00004 -0.00009 0.05735 D62 -3.13985 -0.00000 -0.00004 -0.00003 -0.00007 -3.13992 D63 -3.10801 0.00000 0.00001 0.00001 0.00001 -3.10800 D64 0.09164 0.00000 -0.00003 0.00002 -0.00001 0.09162 D65 0.09007 -0.00000 0.00000 -0.00001 -0.00000 0.09007 D66 -2.99346 -0.00000 -0.00004 0.00001 -0.00003 -2.99350 D67 -0.03876 0.00000 -0.00001 0.00003 0.00002 -0.03874 D68 3.04192 0.00000 0.00003 0.00002 0.00005 3.04197 D69 3.05820 -0.00000 0.00004 -0.00004 0.00001 3.05821 D70 -0.04288 -0.00000 0.00001 -0.00005 -0.00005 -0.04293 D71 0.08489 -0.00000 -0.00009 -0.00015 -0.00023 0.08466 D72 -3.11529 -0.00000 -0.00012 -0.00008 -0.00020 -3.11549 D73 -3.06708 -0.00000 0.00001 -0.00011 -0.00010 -3.06718 D74 0.01592 -0.00000 -0.00003 -0.00004 -0.00007 0.01585 D75 0.00438 -0.00000 0.00000 -0.00004 -0.00004 0.00434 D76 3.13582 -0.00000 0.00003 -0.00002 0.00000 3.13582 D77 -3.13029 -0.00000 -0.00003 0.00001 -0.00003 -3.13032 D78 0.00115 0.00000 -0.00001 0.00003 0.00002 0.00116 D79 -3.08895 -0.00000 -0.00039 0.00003 -0.00036 -3.08932 D80 0.05322 -0.00000 -0.00039 0.00003 -0.00036 0.05286 D81 0.06334 -0.00000 -0.00041 0.00001 -0.00041 0.06294 D82 -3.07767 -0.00000 -0.00041 0.00000 -0.00041 -3.07807 D83 -3.13869 -0.00000 -0.00001 -0.00000 -0.00001 -3.13870 D84 0.00752 -0.00000 -0.00004 -0.00000 -0.00004 0.00747 D85 0.00232 -0.00000 -0.00001 -0.00000 -0.00001 0.00231 D86 -3.13466 -0.00000 -0.00004 -0.00000 -0.00004 -3.13470 D87 3.13897 0.00000 0.00001 0.00000 0.00001 3.13898 D88 -0.00143 0.00000 0.00001 0.00000 0.00001 -0.00142 D89 -0.00205 0.00000 0.00001 0.00000 0.00001 -0.00204 D90 3.14073 0.00000 0.00001 0.00000 0.00001 3.14074 D91 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14096 0.00000 -0.00001 0.00000 -0.00000 -3.14096 D93 3.13626 0.00000 0.00003 0.00000 0.00003 3.13630 D94 -0.00388 0.00000 0.00002 0.00000 0.00002 -0.00385 D95 -0.00098 -0.00000 0.00000 0.00000 0.00001 -0.00097 D96 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13917 0.00000 0.00001 -0.00000 0.00001 3.13918 D98 -0.00197 -0.00000 0.00001 -0.00000 0.00001 -0.00196 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00001 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14080 0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00009 0.00000 0.00001 -0.00000 0.00000 0.00009 D103 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14060 -0.00000 -0.00001 0.00000 -0.00001 -3.14061 D106 -0.00021 -0.00000 -0.00001 -0.00000 -0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002123 0.000006 NO RMS Displacement 0.000493 0.000004 NO Predicted change in Energy=-8.239922D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199803 5.353728 7.722853 2 9 0 -0.354527 7.414593 1.485709 3 9 0 2.964338 10.151283 4.811717 4 8 0 2.740671 5.924117 5.047979 5 1 0 1.795224 5.733389 4.986926 6 7 0 5.151394 6.093208 1.618513 7 7 0 4.904648 8.153165 2.518484 8 7 0 4.749253 7.200026 3.462440 9 7 0 1.888523 7.724071 8.746780 10 7 0 -0.114137 9.155320 15.937031 11 6 0 5.144199 7.439138 1.434607 12 6 0 4.894637 5.981969 2.908210 13 6 0 4.424161 7.547528 4.821726 14 6 0 2.927015 7.315634 5.137581 15 6 0 2.020136 8.094296 4.129591 16 6 0 1.196537 7.391101 3.245198 17 6 0 0.431585 8.102868 2.333684 18 6 0 0.409275 9.499083 2.320950 19 6 0 1.253985 10.187479 3.172097 20 6 0 2.052964 9.486121 4.033279 21 6 0 2.576160 7.839503 6.472947 22 6 0 2.213095 7.118818 7.595148 23 6 0 1.762039 5.501697 9.342329 24 6 0 1.641665 6.846424 9.725882 25 6 0 1.267419 7.319250 11.067353 26 6 0 1.062979 6.428676 12.129248 27 6 0 0.707502 6.896759 13.383942 28 6 0 0.552021 8.273123 13.592959 29 6 0 0.756208 9.172984 12.538102 30 6 0 1.110920 8.694492 11.288109 31 6 0 0.184671 8.759892 14.886040 32 1 0 5.326763 7.908090 0.477083 33 1 0 4.806244 5.067887 3.477166 34 1 0 1.174784 6.308390 3.205689 35 1 0 -0.315554 9.996921 1.676956 36 1 0 2.592771 8.917239 6.599757 37 1 0 1.604293 4.619086 9.947501 38 1 0 1.183199 5.359935 11.989368 39 1 0 0.551041 6.203069 14.202574 40 1 0 0.635480 10.238000 12.703518 41 1 0 1.270348 9.382156 10.465263 42 1 0 4.678863 8.595603 4.963844 43 1 0 5.012408 6.929891 5.504862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047960 0.000000 3 F 5.663546 5.437524 0.000000 4 O 2.787980 4.948893 4.239667 0.000000 5 H 2.791617 4.439189 4.573326 0.966423 0.000000 6 N 6.820681 5.663821 5.607829 4.195405 4.768601 7 N 6.499115 5.410272 3.607797 4.006221 4.649413 8 N 5.297134 5.477415 3.703564 2.859419 3.633368 9 N 2.600739 7.605932 4.746942 4.200847 4.255352 10 N 9.342331 14.557769 11.586266 11.711621 11.630137 11 C 7.249858 5.499019 4.848959 4.596596 5.171478 12 C 5.553162 5.624024 4.973185 3.036697 3.740216 13 C 4.263457 5.829455 2.985083 2.349638 3.198391 14 C 3.325890 4.910650 2.854554 1.406796 1.951192 15 C 4.522669 3.618167 2.363897 2.464201 2.521803 16 C 5.020640 2.345668 3.632864 2.790414 2.477912 17 C 6.302977 1.345644 4.092858 4.176868 3.809677 18 C 7.040634 2.371945 3.627345 5.064827 4.817545 19 C 6.705901 3.622169 2.369593 4.889317 4.839986 20 C 5.541768 4.071530 1.370769 3.767019 3.880576 21 C 2.807666 5.800175 2.873097 2.392970 2.693295 22 C 1.769754 6.633658 4.184219 2.862466 2.982759 23 C 1.684112 8.358559 6.602319 4.424658 4.361688 24 C 2.559645 8.497532 6.067995 4.892978 4.870332 25 C 3.989774 9.718421 7.073395 6.352144 6.305960 26 C 4.675917 10.782685 8.427290 7.294765 7.213347 27 C 6.054406 11.956756 9.442895 8.635282 8.546722 28 C 6.759896 12.171459 9.298223 9.128236 9.058676 29 C 6.313264 11.246380 8.095055 8.402093 8.362453 30 C 5.005739 9.993635 6.892100 7.019280 6.995807 31 C 8.183762 13.478481 10.542983 10.552829 10.475976 32 H 8.294808 5.791194 5.422363 5.614011 6.126972 33 H 4.990100 6.008868 5.569071 2.732614 3.433440 34 H 4.729357 2.553588 4.533173 2.448203 1.971897 35 H 8.027399 2.589694 4.539630 6.106721 5.795601 36 H 3.756911 6.090813 2.204090 3.374710 3.657076 37 H 2.417310 9.124350 7.670150 5.196131 5.087773 38 H 4.385963 10.812635 8.811818 7.136308 7.039051 39 H 6.739924 12.806503 10.469030 9.416947 9.311109 40 H 7.149142 11.609952 8.228706 9.035966 9.010123 41 H 4.961142 9.335091 5.951784 6.592939 6.603118 42 H 4.926218 6.231150 2.320103 3.301592 4.063025 43 H 3.913377 6.722538 3.879743 2.526086 3.471332 6 7 8 9 10 6 N 0.000000 7 N 2.261472 0.000000 8 N 2.187883 1.350436 0.000000 9 N 8.007387 6.933456 6.031803 0.000000 10 N 15.560281 14.361405 13.531118 7.599923 0.000000 11 C 1.358455 1.319852 2.079728 8.009276 15.521460 12 C 1.319704 2.205919 1.346094 6.794155 14.314614 13 C 3.592282 2.429525 1.440174 4.676182 12.113264 14 C 4.338898 3.387058 2.477905 3.777777 11.369308 15 C 4.484936 3.304473 2.948370 4.633878 12.045603 16 C 4.468951 3.854730 3.564476 5.554918 12.880721 17 C 5.179459 4.477161 4.553182 6.587409 13.654909 18 C 5.880569 4.696689 5.042228 6.828626 13.630473 19 C 5.862293 4.230009 4.607176 6.127652 12.879467 20 C 5.190686 3.493347 3.580790 5.034775 12.103928 21 C 5.766013 4.599785 3.767547 2.378337 9.926629 22 C 6.738371 5.838394 4.849531 1.340871 8.896650 23 C 8.455469 7.966878 6.810349 2.304262 7.769112 24 C 8.866508 8.018804 7.000916 1.337850 6.855087 25 C 10.289268 9.327809 8.364932 2.436126 5.384572 26 C 11.282874 10.492811 9.449717 3.714924 4.829017 27 C 12.602349 11.715493 10.717459 4.856184 3.506344 28 C 13.011288 11.899738 11.017971 5.056990 2.591663 29 C 12.167173 10.892306 10.109629 4.213740 3.508637 30 C 10.797834 9.570358 8.758538 2.829265 4.829659 31 C 14.415507 13.251519 12.400291 6.454963 1.161995 32 H 2.151143 2.098942 3.122056 8.957860 16.436818 33 H 2.150582 3.232290 2.132951 6.583103 14.005910 34 H 4.287057 4.217503 3.692934 5.763442 13.109287 35 H 6.717880 5.599831 6.054985 7.746368 14.286308 36 H 6.271722 4.752407 4.176360 2.555254 9.724646 37 H 9.172078 8.864105 7.655588 3.341174 7.707457 38 H 11.128293 10.552202 9.423968 4.074432 5.627795 39 H 13.399027 12.620410 11.574514 5.819621 3.488064 40 H 12.666891 11.238650 10.561720 4.852394 3.491380 41 H 10.205131 8.824390 8.118128 2.466692 5.648761 42 H 4.204345 2.495299 2.051050 4.780813 11.987367 43 H 3.977822 3.229004 2.076947 4.571588 11.834871 11 12 13 14 15 11 C 0.000000 12 C 2.087373 0.000000 13 C 3.464503 2.516717 0.000000 14 C 4.317775 3.258880 1.547575 0.000000 15 C 4.177552 3.770471 2.560732 1.563582 0.000000 16 C 4.343338 3.971795 3.595478 2.565416 1.398194 17 C 4.843305 4.974648 4.737026 3.835198 2.397675 18 C 5.239130 5.730047 5.116811 4.363470 2.799907 19 C 5.070110 5.568688 4.443043 3.861301 2.425942 20 C 4.527579 4.649727 3.162652 2.587365 1.395539 21 C 5.669214 4.640379 2.495373 1.476733 2.421859 22 C 6.829805 5.518195 3.572740 2.566720 3.605395 23 C 8.816165 7.172289 5.631001 4.725193 5.827592 24 C 9.020216 7.603273 5.681952 4.787983 5.746207 25 C 10.384296 9.028657 7.001785 6.157635 7.021384 26 C 11.491420 9.995434 8.120915 7.290043 8.227087 27 C 12.757942 11.318565 9.356741 8.550097 9.423382 28 C 13.023408 11.758893 9.615325 8.834636 9.578240 29 C 12.064340 10.956458 8.697036 7.932834 8.571122 30 C 10.720764 9.586293 7.355760 6.559607 7.240946 31 C 14.397304 13.166968 10.987881 10.229310 10.932207 32 H 1.081711 3.131622 4.452035 5.275419 4.930444 33 H 3.147871 1.080310 2.846480 3.367618 4.164998 34 H 4.491278 3.745977 3.834774 2.795901 2.181210 35 H 6.034061 6.691929 6.193061 5.447887 3.884693 36 H 5.947549 5.248039 2.896807 2.194268 2.665871 37 H 9.641213 7.888944 6.542247 5.670652 6.789558 38 H 11.463664 9.830012 8.164833 7.335710 8.363808 39 H 13.625196 12.102825 10.237624 9.437009 10.353742 40 H 12.455944 11.497925 9.149611 8.428211 8.945667 41 H 10.016726 9.044656 6.720261 5.949727 6.508572 42 H 3.742922 3.332157 1.087902 2.176574 2.831275 43 H 4.104105 2.766772 1.092787 2.152337 3.492979 16 17 18 19 20 16 C 0.000000 17 C 1.386587 0.000000 18 C 2.432613 1.396452 0.000000 19 C 2.797923 2.392672 1.382705 0.000000 20 C 2.396591 2.725965 2.373595 1.368176 0.000000 21 C 3.538755 4.669268 4.968770 4.261074 2.989492 22 C 4.475442 5.641377 6.061071 5.468085 4.279798 23 C 6.408170 7.593241 8.191998 7.764434 6.644267 24 C 6.518747 7.595231 7.961683 7.366481 6.288314 25 C 7.822806 8.808499 9.054703 8.400119 7.402068 26 C 8.937026 9.957643 10.298419 9.715742 8.710497 27 C 10.162561 11.119309 11.368853 10.742871 9.795405 28 C 10.405264 11.261206 11.339380 10.618469 9.752521 29 C 9.472436 10.265509 10.228240 9.433930 8.608812 30 C 8.148287 8.999625 9.030482 8.253432 7.358443 31 C 11.764636 12.571965 12.588818 11.848962 11.036320 32 H 4.998851 5.239053 5.487513 5.389456 5.084729 33 H 4.298967 5.445760 6.348675 6.238736 5.235514 34 H 1.083650 2.129058 3.398425 3.880043 3.399130 35 H 3.396484 2.139380 1.089930 2.176054 3.379801 36 H 3.941019 4.851114 4.838841 3.892906 2.683622 37 H 7.264378 8.454714 9.132728 8.777005 7.672507 38 H 8.976988 10.065825 10.545606 10.052585 9.004513 39 H 11.040478 12.020568 12.331131 11.749089 10.791143 40 H 9.893403 10.589325 10.411286 9.551601 8.817461 41 H 7.489932 8.274218 8.190540 7.337513 6.480256 42 H 4.065853 5.019950 5.102013 4.180217 2.924776 43 H 4.458661 5.693521 6.158479 5.493579 4.178298 21 22 23 24 25 21 C 0.000000 22 C 1.382222 0.000000 23 C 3.789655 2.423051 0.000000 24 C 3.527190 2.222782 1.403529 0.000000 25 C 4.805417 3.604260 2.554184 1.470772 0.000000 26 C 6.022781 4.728333 3.019088 2.507102 1.400906 27 C 7.220977 5.985505 4.403735 3.775791 2.420452 28 C 7.414832 6.329718 5.216589 4.263459 2.792911 29 C 6.471205 5.547514 4.970212 3.755729 2.420902 30 C 5.105264 4.163593 3.795255 2.477419 1.401612 31 C 8.794684 7.743691 6.620926 5.693104 4.222578 32 H 6.597038 7.809272 9.853455 10.012361 11.356885 33 H 4.650789 5.280957 6.622350 7.226631 8.671958 34 H 3.870806 4.582819 6.217232 6.558992 7.926928 35 H 6.001499 7.050002 9.125863 8.862367 9.892183 36 H 1.085297 2.090280 4.458447 3.868531 4.926413 37 H 4.836128 3.486096 1.081720 2.238648 2.942522 38 H 6.206408 4.843917 2.713294 2.746490 2.167053 39 H 8.156357 6.874526 5.057709 4.652326 3.404213 40 H 6.952628 6.189799 5.916020 4.624015 3.405214 41 H 4.474764 3.774789 4.069484 2.667302 2.148977 42 H 2.696374 3.896750 6.103380 5.912800 7.107732 43 H 2.774867 3.498734 5.227886 5.402396 6.716983 26 27 28 29 30 26 C 0.000000 27 C 1.385541 0.000000 28 C 2.409463 1.400799 0.000000 29 C 2.791504 2.428789 1.401487 0.000000 30 C 2.417383 2.790539 2.408786 1.384650 0.000000 31 C 3.715629 2.449676 1.429668 2.451553 3.715820 32 H 12.495658 13.745813 13.962722 12.959865 11.630566 33 H 9.524826 10.876060 11.432463 10.740352 9.371154 34 H 8.925070 10.205948 10.589777 9.771133 8.427519 35 H 11.130280 12.153648 12.071259 10.944954 9.803337 36 H 6.253677 7.325418 7.313304 6.221118 4.922006 37 H 2.885768 4.219142 5.267696 5.307395 4.318516 38 H 1.084539 2.129073 3.384752 3.875921 3.408263 39 H 2.147477 1.084364 2.157952 3.410712 3.874888 40 H 3.876015 3.410580 2.158429 1.084526 2.147519 41 H 3.396306 3.874620 3.395354 2.145869 1.084147 42 H 8.313435 9.463394 9.570603 8.549267 7.261978 43 H 7.728628 8.978487 9.333629 8.521336 7.195928 31 32 33 34 35 31 C 0.000000 32 H 15.322687 0.000000 33 H 12.851157 4.163916 0.000000 34 H 11.975842 5.219508 3.847083 0.000000 35 H 13.276308 6.135035 7.332731 4.261854 0.000000 36 H 8.630538 6.780872 5.428401 4.509598 5.818766 37 H 6.599301 10.694071 7.233198 6.963495 10.050315 38 H 4.576841 12.497797 9.255773 8.834741 11.405864 39 H 2.671834 14.632284 11.594385 11.015064 13.116227 40 H 2.674217 13.301215 11.368857 10.292786 11.070124 41 H 4.594472 10.880768 8.941419 7.884072 8.951389 42 H 10.893793 4.585136 3.830303 4.538835 6.140971 43 H 10.708055 5.131691 2.760636 4.516615 7.242010 36 37 38 39 40 36 H 0.000000 37 H 5.537020 0.000000 38 H 6.609781 2.212555 0.000000 39 H 8.326957 4.660900 2.451281 0.000000 40 H 6.544562 6.332963 4.960395 4.305226 0.000000 41 H 4.111823 4.802752 4.302179 4.958981 2.478973 42 H 2.670475 7.078312 8.488062 10.397945 8.885322 43 H 3.317075 6.057401 7.692621 9.802156 9.051062 41 42 43 41 H 0.000000 42 H 6.519375 0.000000 43 H 6.679985 1.782849 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166681 0.0585153 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6005781745 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000050 0.000000 -0.000053 Rot= 1.000000 -0.000000 -0.000000 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1734 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3126 467. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987798 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 0.000008156 0.000000016 2 9 -0.000004039 -0.000003401 -0.000003665 3 9 -0.000008808 -0.000006168 -0.000008804 4 8 0.000011897 0.000013143 0.000001396 5 1 -0.000009565 0.000000095 -0.000000991 6 7 0.000005117 0.000005723 -0.000004572 7 7 -0.000002577 0.000000834 0.000001126 8 7 0.000007729 0.000001036 -0.000006103 9 7 -0.000000875 0.000003347 0.000011571 10 7 0.000004318 -0.000001038 -0.000004332 11 6 -0.000005431 -0.000005310 -0.000001823 12 6 -0.000009771 0.000002108 0.000009442 13 6 0.000001235 0.000002231 0.000000182 14 6 -0.000020461 -0.000016857 0.000004934 15 6 0.000003491 0.000005560 -0.000008206 16 6 0.000002093 -0.000004704 0.000002914 17 6 -0.000000048 0.000013976 0.000008613 18 6 -0.000001931 -0.000011430 -0.000004638 19 6 -0.000010438 -0.000004643 -0.000007301 20 6 0.000014607 0.000002233 0.000020487 21 6 0.000007050 0.000001795 -0.000003115 22 6 0.000003949 -0.000013397 -0.000007482 23 6 0.000001846 -0.000005666 -0.000000242 24 6 -0.000000307 0.000007881 0.000000718 25 6 0.000002389 0.000002655 -0.000002955 26 6 0.000000850 0.000003642 0.000001008 27 6 0.000002558 0.000004649 -0.000002707 28 6 0.000003697 -0.000001855 -0.000004139 29 6 0.000000623 -0.000003477 0.000004027 30 6 0.000002211 -0.000004092 -0.000002532 31 6 -0.000002542 0.000004724 0.000010032 32 1 -0.000001019 0.000000201 -0.000002145 33 1 -0.000000253 -0.000002614 -0.000001222 34 1 -0.000002161 -0.000001899 -0.000003253 35 1 -0.000001620 0.000000985 0.000000385 36 1 -0.000002198 0.000000764 0.000002256 37 1 0.000001236 -0.000000734 0.000001041 38 1 0.000001936 -0.000001707 -0.000000480 39 1 0.000002158 0.000000087 0.000002300 40 1 0.000000614 0.000001462 0.000000780 41 1 0.000000746 0.000000916 -0.000000861 42 1 -0.000002018 0.000002659 -0.000001036 43 1 0.000003218 -0.000001872 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020487 RMS 0.000005747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013889 RMS 0.000002749 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.37D-09 DEPred=-8.24D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.50D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00256 0.00287 0.00683 0.01128 Eigenvalues --- 0.01213 0.01498 0.01549 0.01723 0.01795 Eigenvalues --- 0.01808 0.01852 0.02013 0.02032 0.02074 Eigenvalues --- 0.02075 0.02092 0.02137 0.02142 0.02170 Eigenvalues --- 0.02180 0.02181 0.02199 0.02209 0.02215 Eigenvalues --- 0.02262 0.02310 0.02346 0.02444 0.02486 Eigenvalues --- 0.02529 0.02638 0.03510 0.04275 0.04848 Eigenvalues --- 0.05527 0.06235 0.06462 0.06848 0.07400 Eigenvalues --- 0.08038 0.08441 0.09424 0.12266 0.13144 Eigenvalues --- 0.15682 0.15779 0.15901 0.15988 0.15999 Eigenvalues --- 0.16004 0.16005 0.16013 0.16089 0.16189 Eigenvalues --- 0.16481 0.17092 0.19248 0.22038 0.22436 Eigenvalues --- 0.22691 0.23040 0.23637 0.23829 0.23920 Eigenvalues --- 0.24040 0.24112 0.24583 0.24945 0.25004 Eigenvalues --- 0.25093 0.25209 0.25397 0.25864 0.26692 Eigenvalues --- 0.27570 0.28319 0.31702 0.32781 0.34401 Eigenvalues --- 0.34572 0.34719 0.34963 0.35180 0.35326 Eigenvalues --- 0.35371 0.35446 0.35453 0.35529 0.35762 Eigenvalues --- 0.35828 0.35886 0.36484 0.36736 0.39069 Eigenvalues --- 0.39994 0.41193 0.41776 0.42469 0.42612 Eigenvalues --- 0.43265 0.44710 0.45299 0.45614 0.46361 Eigenvalues --- 0.46679 0.46823 0.47170 0.47864 0.48964 Eigenvalues --- 0.49248 0.50451 0.51824 0.52363 0.53298 Eigenvalues --- 0.54102 0.54579 0.55663 0.56903 0.59574 Eigenvalues --- 0.61161 0.65761 1.27460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.47577086D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56793 -0.56793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032935 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34435 -0.00001 0.00001 -0.00003 -0.00001 3.34434 R2 3.18251 0.00000 -0.00002 0.00000 -0.00001 3.18250 R3 2.54290 0.00001 0.00000 0.00001 0.00001 2.54291 R4 2.59038 -0.00001 0.00001 -0.00002 -0.00002 2.59036 R5 1.82627 0.00001 -0.00000 0.00001 0.00001 1.82628 R6 2.65846 -0.00001 0.00003 -0.00003 0.00000 2.65846 R7 2.56711 -0.00000 0.00001 -0.00001 -0.00000 2.56711 R8 2.49388 0.00001 0.00000 0.00001 0.00001 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 0.00000 2.55196 R10 2.49416 0.00000 -0.00000 0.00000 -0.00000 2.49416 R11 2.54375 -0.00000 -0.00000 -0.00001 -0.00001 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00001 2.72154 R13 2.53388 0.00001 -0.00000 0.00001 0.00001 2.53389 R14 2.52817 -0.00000 0.00000 -0.00000 -0.00000 2.52817 R15 2.19585 -0.00001 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92449 0.00001 0.00001 0.00001 0.00003 2.92452 R19 2.05584 0.00000 0.00000 0.00000 0.00001 2.05584 R20 2.06507 0.00000 -0.00000 0.00001 0.00000 2.06507 R21 2.95474 -0.00000 -0.00005 0.00001 -0.00004 2.95470 R22 2.79062 -0.00000 0.00001 -0.00001 -0.00000 2.79062 R23 2.64220 0.00000 -0.00001 0.00000 -0.00000 2.64220 R24 2.63719 -0.00000 0.00001 -0.00001 -0.00000 2.63719 R25 2.62027 0.00000 0.00000 0.00000 0.00001 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63891 -0.00001 -0.00000 -0.00001 -0.00002 2.63889 R28 2.61293 -0.00000 0.00001 -0.00000 0.00000 2.61294 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58548 0.00001 -0.00001 0.00001 0.00001 2.58548 R31 2.61202 0.00000 -0.00001 0.00000 -0.00001 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05092 R33 2.65228 0.00001 0.00001 0.00001 0.00002 2.65230 R34 2.04415 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77936 -0.00000 -0.00000 -0.00000 -0.00001 2.77935 R36 2.64733 -0.00000 -0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00001 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61830 R39 2.04948 0.00000 -0.00000 0.00000 0.00000 2.04948 R40 2.64713 -0.00000 -0.00000 -0.00000 -0.00001 2.64712 R41 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R42 2.64843 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70168 0.00001 0.00000 0.00001 0.00001 2.70169 R44 2.61661 0.00000 0.00000 0.00000 0.00001 2.61661 R45 2.04946 0.00000 -0.00000 0.00000 -0.00000 2.04946 R46 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 A1 1.55451 0.00000 -0.00000 0.00001 0.00001 1.55452 A2 1.90585 -0.00000 -0.00002 -0.00001 -0.00003 1.90582 A3 1.78727 0.00000 -0.00000 0.00001 0.00000 1.78727 A4 1.78552 -0.00000 0.00001 0.00000 0.00001 1.78553 A5 1.91605 0.00000 -0.00000 0.00000 0.00000 1.91605 A6 2.11229 0.00000 0.00000 0.00001 0.00001 2.11230 A7 2.25406 -0.00000 -0.00000 -0.00001 -0.00001 2.25405 A8 1.95747 -0.00000 0.00000 0.00000 0.00001 1.95748 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00001 2.01062 A10 2.15133 -0.00000 -0.00000 0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00001 0.00000 0.00001 2.12121 A12 1.92528 -0.00000 0.00000 -0.00001 -0.00000 1.92528 A13 2.21671 -0.00000 0.00001 -0.00001 0.00000 2.21671 A14 2.14119 0.00000 -0.00001 0.00001 0.00000 2.14120 A15 1.95503 -0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87854 0.00000 -0.00000 -0.00000 -0.00001 1.87853 A17 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A18 1.92217 -0.00000 0.00000 -0.00001 -0.00001 1.92216 A19 1.88439 0.00000 0.00000 0.00001 0.00002 1.88441 A20 1.91433 0.00000 -0.00001 0.00000 -0.00000 1.91432 A21 1.83730 0.00000 -0.00002 0.00002 0.00000 1.83730 A22 1.95487 -0.00000 -0.00001 0.00000 -0.00001 1.95487 A23 1.95737 0.00000 -0.00002 0.00001 -0.00002 1.95736 A24 1.93361 -0.00000 -0.00001 -0.00003 -0.00004 1.93357 A25 1.94040 -0.00001 -0.00004 -0.00003 -0.00007 1.94034 A26 1.84262 0.00001 0.00009 0.00003 0.00012 1.84274 A27 2.09319 -0.00000 0.00001 -0.00001 0.00000 2.09319 A28 2.12648 -0.00000 -0.00000 0.00000 0.00000 2.12648 A29 2.06212 0.00000 -0.00001 0.00001 -0.00000 2.06212 A30 2.07442 -0.00000 0.00001 -0.00000 0.00001 2.07443 A31 2.13813 0.00000 -0.00003 0.00002 -0.00001 2.13812 A32 2.06899 -0.00000 0.00002 -0.00002 -0.00000 2.06899 A33 2.06461 -0.00000 -0.00000 -0.00000 -0.00001 2.06460 A34 2.09015 -0.00000 0.00001 -0.00000 0.00000 2.09015 A35 2.12709 0.00000 -0.00000 0.00001 0.00000 2.12710 A36 2.07419 -0.00000 -0.00000 -0.00001 -0.00001 2.07418 A37 2.06314 0.00000 -0.00000 0.00002 0.00001 2.06316 A38 2.14430 -0.00000 0.00001 -0.00001 0.00000 2.14430 A39 2.08174 0.00001 -0.00000 0.00002 0.00002 2.08176 A40 2.04925 0.00000 -0.00001 0.00001 0.00000 2.04925 A41 2.09089 0.00000 0.00000 0.00001 0.00001 2.09090 A42 2.14238 -0.00001 0.00001 -0.00002 -0.00001 2.14236 A43 2.22888 0.00000 0.00000 -0.00000 -0.00000 2.22888 A44 2.04238 0.00000 0.00000 0.00002 0.00002 2.04240 A45 2.01188 -0.00000 -0.00000 -0.00001 -0.00002 2.01186 A46 1.96753 0.00000 -0.00000 -0.00000 -0.00000 1.96752 A47 2.19024 0.00000 0.00000 0.00001 0.00001 2.19025 A48 2.12413 -0.00000 0.00000 -0.00001 -0.00001 2.12413 A49 1.94901 -0.00000 0.00001 -0.00001 0.00000 1.94901 A50 2.09925 0.00000 -0.00001 -0.00000 -0.00001 2.09924 A51 2.23490 0.00000 -0.00000 0.00001 0.00001 2.23491 A52 1.99622 0.00000 -0.00001 -0.00000 -0.00001 1.99621 A53 2.09851 -0.00000 0.00000 -0.00001 -0.00001 2.09851 A54 2.18841 0.00000 0.00001 0.00001 0.00002 2.18842 A55 2.12249 0.00000 -0.00000 0.00000 0.00000 2.12249 A56 2.08002 0.00000 -0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10493 0.00000 -0.00000 0.00000 0.00000 2.10493 A59 2.10890 -0.00000 0.00000 -0.00000 0.00000 2.10891 A60 2.06934 0.00000 -0.00000 -0.00000 -0.00000 2.06934 A61 2.08925 0.00000 -0.00000 0.00000 0.00000 2.08925 A62 2.09965 0.00000 -0.00000 0.00000 -0.00000 2.09965 A63 2.09428 -0.00000 0.00000 -0.00000 0.00000 2.09428 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09210 0.00000 -0.00000 0.00000 0.00000 2.09211 A66 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A67 2.08853 0.00000 -0.00000 0.00000 0.00000 2.08853 A68 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A69 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09862 0.00000 -0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 A74 3.14134 0.00000 0.00000 0.00002 0.00002 3.14136 D1 -0.00570 0.00000 -0.00003 0.00006 0.00003 -0.00567 D2 3.08188 0.00000 -0.00002 0.00007 0.00006 3.08194 D3 0.00077 -0.00000 0.00003 -0.00005 -0.00002 0.00075 D4 3.13605 -0.00000 0.00002 -0.00001 0.00001 3.13606 D5 -2.86529 0.00000 -0.00014 0.00012 -0.00002 -2.86531 D6 -0.76264 -0.00000 -0.00017 0.00010 -0.00007 -0.76271 D7 1.30559 0.00000 -0.00007 0.00014 0.00007 1.30566 D8 0.00232 0.00000 -0.00004 0.00008 0.00005 0.00236 D9 3.13654 0.00000 -0.00001 0.00003 0.00001 3.13656 D10 -0.00516 -0.00000 0.00006 -0.00013 -0.00007 -0.00523 D11 3.13749 -0.00000 0.00000 -0.00001 -0.00001 3.13748 D12 -0.00459 -0.00000 0.00003 -0.00008 -0.00005 -0.00464 D13 -3.10728 0.00000 0.00002 -0.00001 0.00001 -3.10727 D14 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00139 D15 -3.13297 0.00000 -0.00002 0.00005 0.00003 -3.13294 D16 0.00647 0.00000 -0.00006 0.00014 0.00008 0.00655 D17 -3.13612 0.00000 -0.00001 0.00002 0.00002 -3.13610 D18 3.10507 0.00000 -0.00005 0.00006 0.00001 3.10509 D19 -0.03752 -0.00000 0.00000 -0.00005 -0.00005 -0.03757 D20 1.78199 -0.00000 0.00000 -0.00004 -0.00003 1.78196 D21 -0.33340 0.00000 -0.00000 -0.00002 -0.00002 -0.33342 D22 -2.41240 0.00000 0.00001 -0.00002 -0.00001 -2.41241 D23 -1.31239 0.00000 -0.00001 0.00005 0.00004 -1.31235 D24 2.85540 0.00000 -0.00001 0.00007 0.00005 2.85546 D25 0.77641 0.00000 -0.00000 0.00007 0.00006 0.77647 D26 0.00921 -0.00000 0.00003 -0.00005 -0.00002 0.00919 D27 -3.08069 -0.00000 0.00001 -0.00007 -0.00006 -3.08075 D28 -0.00876 0.00000 -0.00000 0.00001 0.00001 -0.00876 D29 -3.14082 0.00000 -0.00003 0.00002 -0.00001 -3.14082 D30 1.14721 -0.00000 -0.00003 0.00005 0.00002 1.14723 D31 -0.96938 0.00000 -0.00001 0.00005 0.00004 -0.96933 D32 -3.01260 -0.00000 -0.00009 0.00005 -0.00004 -3.01264 D33 -3.04594 -0.00000 -0.00003 0.00004 0.00000 -3.04594 D34 1.12066 0.00000 -0.00001 0.00004 0.00003 1.12069 D35 -0.92257 -0.00000 -0.00009 0.00004 -0.00005 -0.92262 D36 -0.95615 0.00000 -0.00004 0.00004 0.00001 -0.95615 D37 -3.07274 0.00000 -0.00001 0.00004 0.00003 -3.07271 D38 1.16722 -0.00000 -0.00009 0.00005 -0.00005 1.16717 D39 -0.04317 0.00000 -0.00006 -0.00006 -0.00012 -0.04329 D40 -3.12690 -0.00000 -0.00007 -0.00008 -0.00014 -3.12705 D41 2.00253 0.00000 -0.00010 -0.00006 -0.00015 2.00238 D42 -1.08120 0.00000 -0.00010 -0.00007 -0.00017 -1.08137 D43 -2.17823 -0.00000 -0.00009 -0.00009 -0.00018 -2.17841 D44 1.02123 -0.00000 -0.00010 -0.00010 -0.00020 1.02103 D45 0.09606 -0.00000 0.00023 -0.00006 0.00017 0.09623 D46 -3.03513 -0.00000 0.00015 -0.00005 0.00011 -3.03502 D47 -1.95570 -0.00000 0.00029 -0.00007 0.00022 -1.95548 D48 1.19629 -0.00000 0.00022 -0.00006 0.00016 1.19645 D49 2.22951 0.00000 0.00027 -0.00004 0.00023 2.22974 D50 -0.90168 0.00000 0.00019 -0.00002 0.00017 -0.90151 D51 -3.10820 -0.00000 -0.00003 -0.00001 -0.00004 -3.10824 D52 -0.02923 -0.00000 0.00003 -0.00003 -0.00000 -0.02923 D53 -0.02235 0.00000 -0.00002 -0.00000 -0.00002 -0.02237 D54 3.05662 -0.00000 0.00003 -0.00002 0.00001 3.05663 D55 0.05664 0.00000 0.00001 0.00008 0.00008 0.05672 D56 -3.12450 -0.00000 0.00004 0.00000 0.00004 -3.12446 D57 -3.02808 0.00000 0.00000 0.00006 0.00007 -3.02802 D58 0.07396 -0.00000 0.00003 -0.00001 0.00002 0.07398 D59 3.13882 -0.00000 -0.00000 -0.00002 -0.00002 3.13880 D60 -0.05845 0.00000 0.00001 0.00002 0.00003 -0.05842 D61 0.05735 -0.00000 -0.00005 -0.00000 -0.00006 0.05729 D62 -3.13992 0.00000 -0.00004 0.00004 -0.00001 -3.13993 D63 -3.10800 0.00000 0.00001 0.00001 0.00002 -3.10798 D64 0.09162 0.00000 -0.00001 0.00002 0.00001 0.09164 D65 0.09007 -0.00000 -0.00000 -0.00003 -0.00003 0.09003 D66 -2.99350 -0.00000 -0.00002 -0.00002 -0.00004 -2.99353 D67 -0.03874 0.00000 0.00001 0.00002 0.00003 -0.03871 D68 3.04197 0.00000 0.00003 0.00001 0.00003 3.04201 D69 3.05821 -0.00000 0.00000 -0.00007 -0.00007 3.05814 D70 -0.04293 0.00000 -0.00003 0.00000 -0.00002 -0.04295 D71 0.08466 -0.00000 -0.00013 -0.00002 -0.00015 0.08451 D72 -3.11549 -0.00000 -0.00012 0.00000 -0.00011 -3.11561 D73 -3.06718 -0.00000 -0.00006 -0.00003 -0.00009 -3.06727 D74 0.01585 -0.00000 -0.00004 -0.00001 -0.00005 0.01580 D75 0.00434 0.00000 -0.00002 0.00003 0.00001 0.00435 D76 3.13582 0.00000 0.00000 0.00002 0.00003 3.13585 D77 -3.13032 0.00000 -0.00002 -0.00001 -0.00002 -3.13034 D78 0.00116 0.00000 0.00001 -0.00002 -0.00001 0.00115 D79 -3.08932 -0.00000 -0.00021 -0.00015 -0.00036 -3.08967 D80 0.05286 -0.00000 -0.00021 -0.00014 -0.00035 0.05251 D81 0.06294 -0.00000 -0.00023 -0.00014 -0.00037 0.06257 D82 -3.07807 -0.00000 -0.00023 -0.00013 -0.00037 -3.07844 D83 -3.13870 -0.00000 -0.00001 -0.00000 -0.00001 -3.13871 D84 0.00747 -0.00000 -0.00002 -0.00001 -0.00004 0.00744 D85 0.00231 -0.00000 -0.00001 -0.00001 -0.00001 0.00229 D86 -3.13470 -0.00000 -0.00002 -0.00002 -0.00004 -3.13474 D87 3.13898 -0.00000 0.00001 -0.00000 0.00001 3.13899 D88 -0.00142 -0.00000 0.00001 -0.00000 0.00000 -0.00141 D89 -0.00204 0.00000 0.00001 0.00000 0.00001 -0.00203 D90 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D91 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00081 D92 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13630 0.00000 0.00002 0.00002 0.00004 3.13633 D94 -0.00385 0.00000 0.00001 0.00001 0.00003 -0.00383 D95 -0.00097 -0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 D98 -0.00196 -0.00000 0.00001 0.00000 0.00001 -0.00196 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00001 0.00123 D100 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14080 0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14061 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001502 0.000006 NO RMS Displacement 0.000329 0.000004 NO Predicted change in Energy=-4.284304D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199776 5.353744 7.722885 2 9 0 -0.354015 7.414389 1.484990 3 9 0 2.963844 10.151338 4.811782 4 8 0 2.740441 5.924161 5.047978 5 1 0 1.794998 5.733423 4.986843 6 7 0 5.151555 6.093297 1.618759 7 7 0 4.904618 8.153255 2.518662 8 7 0 4.749178 7.200127 3.462626 9 7 0 1.888398 7.724065 8.746821 10 7 0 -0.113740 9.155302 15.937213 11 6 0 5.144311 7.439222 1.434820 12 6 0 4.894618 5.982068 2.908428 13 6 0 4.423919 7.547629 4.821876 14 6 0 2.926730 7.315689 5.137568 15 6 0 2.019999 8.094274 4.129418 16 6 0 1.196679 7.391024 3.244815 17 6 0 0.431809 8.102736 2.333183 18 6 0 0.409325 9.498940 2.320501 19 6 0 1.253766 10.187394 3.171869 20 6 0 2.052673 9.486107 4.033181 21 6 0 2.575816 7.839540 6.472925 22 6 0 2.212928 7.118827 7.595161 23 6 0 1.762086 5.501684 9.342377 24 6 0 1.641652 6.846411 9.725943 25 6 0 1.267478 7.319231 11.067433 26 6 0 1.062744 6.428629 12.129248 27 6 0 0.707350 6.896711 13.383968 28 6 0 0.552243 8.273098 13.593089 29 6 0 0.756716 9.172985 12.538312 30 6 0 1.111344 8.694495 11.288292 31 6 0 0.184977 8.759870 14.886198 32 1 0 5.326975 7.908160 0.477307 33 1 0 4.806191 5.067992 3.477391 34 1 0 1.175063 6.308311 3.205258 35 1 0 -0.315418 9.996724 1.676367 36 1 0 2.592273 8.917279 6.599729 37 1 0 1.604453 4.619057 9.947556 38 1 0 1.182639 5.359863 11.989282 39 1 0 0.550659 6.202997 14.202536 40 1 0 0.636275 10.238021 12.703808 41 1 0 1.270990 9.382184 10.465510 42 1 0 4.678561 8.595720 4.964004 43 1 0 5.012125 6.930028 5.505082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048365 0.000000 3 F 5.663499 5.437520 0.000000 4 O 2.787978 4.948871 4.239661 0.000000 5 H 2.791760 4.439244 4.573272 0.966427 0.000000 6 N 6.820578 5.663433 5.607957 4.195428 4.768645 7 N 6.499028 5.409955 3.607955 4.006240 4.649434 8 N 5.297017 5.477182 3.703685 2.859450 3.633405 9 N 2.600734 7.606478 4.746869 4.200841 4.255444 10 N 9.342343 14.558684 11.586147 11.711620 11.630268 11 C 7.249776 5.498611 4.849112 4.596619 5.171510 12 C 5.553013 5.623688 4.973275 3.036693 3.740224 13 C 4.263308 5.829340 2.985166 2.349653 3.198403 14 C 3.325891 4.910637 2.854543 1.406798 1.951179 15 C 4.522812 3.618175 2.363890 2.464180 2.521789 16 C 5.020939 2.345673 3.632849 2.790392 2.477961 17 C 6.303297 1.345650 4.092850 4.176851 3.809704 18 C 7.040889 2.371944 3.627351 5.064808 4.817529 19 C 6.706031 3.622165 2.369596 4.889289 4.839930 20 C 5.541839 4.071541 1.370760 3.767002 3.880529 21 C 2.807665 5.800358 2.873042 2.392958 2.693295 22 C 1.769747 6.634060 4.184160 2.862453 2.982840 23 C 1.684106 8.359118 6.602256 4.424649 4.361818 24 C 2.559648 8.498152 6.067924 4.892978 4.870454 25 C 3.989776 9.719131 7.073305 6.352139 6.306079 26 C 4.675923 10.783282 8.427220 7.294761 7.213421 27 C 6.054415 11.957432 9.442813 8.635279 8.546808 28 C 6.759903 12.172295 9.298116 9.128233 9.058800 29 C 6.313269 11.247325 8.094927 8.402091 8.362613 30 C 5.005740 9.994533 6.891975 7.019276 6.995969 31 C 8.183774 13.479363 10.542871 10.552830 10.476105 32 H 8.294746 5.790758 5.422537 5.614040 6.127010 33 H 4.989917 6.008574 5.569134 2.732598 3.433443 34 H 4.729713 2.553588 4.533157 2.448183 1.972020 35 H 8.027692 2.589704 4.539636 6.106702 5.795588 36 H 3.756902 6.090965 2.204024 3.374706 3.657046 37 H 2.417300 9.124939 7.670088 5.196117 5.087906 38 H 4.385972 10.813073 8.811777 7.136307 7.039082 39 H 6.739933 12.807103 10.468960 9.416944 9.311169 40 H 7.149146 11.611006 8.228558 9.035964 9.010305 41 H 4.961146 9.336091 5.951637 6.592940 6.603319 42 H 4.926074 6.231044 2.320210 3.301604 4.063028 43 H 3.913135 6.722440 3.879814 2.526115 3.471360 6 7 8 9 10 6 N 0.000000 7 N 2.261467 0.000000 8 N 2.187882 1.350437 0.000000 9 N 8.007300 6.933379 6.031690 0.000000 10 N 15.560120 14.361250 13.530927 7.599917 0.000000 11 C 1.358455 1.319852 2.079734 8.009211 15.521322 12 C 1.319710 2.205917 1.346090 6.794022 14.314409 13 C 3.592283 2.429536 1.440177 4.676023 12.113038 14 C 4.338907 3.387068 2.477923 3.777778 11.369299 15 C 4.484859 3.304397 2.948309 4.634089 12.045856 16 C 4.468691 3.854491 3.564286 5.555310 12.881260 17 C 5.179214 4.476938 4.553023 6.587852 13.655590 18 C 5.880442 4.696572 5.042154 6.829014 13.631087 19 C 5.862298 4.230026 4.607191 6.127874 12.879802 20 C 5.190729 3.493401 3.580834 5.034896 12.104080 21 C 5.765997 4.599775 3.767526 2.378335 9.926615 22 C 6.738295 5.838328 4.849435 1.340877 8.896653 23 C 8.455340 7.966769 6.810205 2.304261 7.769139 24 C 8.866399 8.018708 7.000783 1.337849 6.855090 25 C 10.289140 9.327693 8.364777 2.436118 5.384578 26 C 11.282783 10.492744 9.449621 3.714925 4.829023 27 C 12.602245 11.715410 10.717344 4.856184 3.506349 28 C 13.011141 11.899599 11.017795 5.056982 2.591666 29 C 12.166994 10.892122 10.109401 4.213725 3.508637 30 C 10.797658 9.570176 8.758311 2.829245 4.829662 31 C 14.415355 13.251375 12.400110 6.454959 1.161994 32 H 2.151143 2.098949 3.122065 8.957821 16.436710 33 H 2.150590 3.232289 2.132949 6.582943 14.005677 34 H 4.286689 4.217204 3.692678 5.763864 13.109883 35 H 6.717727 5.599698 6.054899 7.746812 14.287070 36 H 6.271751 4.752450 4.176393 2.555230 9.724596 37 H 9.171923 8.863978 7.655425 3.341177 7.707509 38 H 11.128251 10.552194 9.423940 4.074445 5.627798 39 H 13.398945 12.620356 11.574433 5.819624 3.488070 40 H 12.666681 11.238425 10.561449 4.852375 3.491376 41 H 10.204928 8.824166 8.117853 2.466667 5.648760 42 H 4.204344 2.495311 2.051049 4.780637 11.987101 43 H 3.977822 3.229016 2.076950 4.571327 11.834513 11 12 13 14 15 11 C 0.000000 12 C 2.087382 0.000000 13 C 3.464515 2.516709 0.000000 14 C 4.317785 3.258864 1.547590 0.000000 15 C 4.177473 3.770367 2.560693 1.563561 0.000000 16 C 4.343064 3.971532 3.595376 2.565398 1.398192 17 C 4.843035 4.974416 4.736948 3.835186 2.397682 18 C 5.238985 5.729913 5.116782 4.363460 2.799918 19 C 5.070121 5.568660 4.443056 3.861279 2.425936 20 C 4.527631 4.649733 3.162679 2.587347 1.395539 21 C 5.669208 4.640332 2.495328 1.476732 2.421951 22 C 6.829748 5.518075 3.572599 2.566716 3.605564 23 C 8.816062 7.172114 5.630823 4.725190 5.827776 24 C 9.020130 7.603116 5.681777 4.787987 5.746425 25 C 10.384192 9.028483 7.001590 6.157631 7.021611 26 C 11.491356 9.995308 8.120797 7.290055 8.227271 27 C 12.757863 11.318424 9.356602 8.550105 9.423582 28 C 13.023285 11.758700 9.615111 8.834628 9.578484 29 C 12.064181 10.956224 8.696755 7.932813 8.571406 30 C 10.720608 9.586060 7.355474 6.559583 7.241229 31 C 14.397176 13.166772 10.987663 10.229303 10.932458 32 H 1.081712 3.131631 4.452052 5.275437 4.930380 33 H 3.147880 1.080311 2.846467 3.367597 4.164900 34 H 4.490918 3.745616 3.834635 2.795885 2.181205 35 H 6.033888 6.691780 6.193029 5.447879 3.884707 36 H 5.947591 5.248043 2.896831 2.194280 2.665947 37 H 9.641089 7.888746 6.542058 5.670646 6.789738 38 H 11.463649 9.829946 8.164798 7.335740 8.363949 39 H 13.625141 12.102713 10.237528 9.437025 10.353917 40 H 12.455752 11.497656 9.149279 8.428178 8.945977 41 H 10.016540 9.044388 6.719908 5.949692 6.508900 42 H 3.742933 3.332154 1.087905 2.176584 2.831243 43 H 4.104118 2.766776 1.092789 2.152365 3.492955 16 17 18 19 20 16 C 0.000000 17 C 1.386590 0.000000 18 C 2.432610 1.396442 0.000000 19 C 2.797904 2.392656 1.382707 0.000000 20 C 2.396586 2.725969 2.373612 1.368179 0.000000 21 C 3.538910 4.669422 4.968895 4.261128 2.989517 22 C 4.475754 5.641709 6.061350 5.468237 4.279883 23 C 6.408553 7.593675 8.192360 7.764627 6.644368 24 C 6.519174 7.595720 7.962105 7.366716 6.288439 25 C 7.823268 8.809048 9.055185 8.400385 7.402201 26 C 8.937410 9.958092 10.298800 9.715937 8.710593 27 C 10.162983 11.119814 11.369289 10.743097 9.795513 28 C 10.405774 11.261838 11.339946 10.618780 9.752668 29 C 9.473017 10.266238 10.228910 9.434317 8.608996 30 C 8.148856 9.000329 9.031127 8.253809 7.358627 31 C 11.765164 12.572626 12.589413 11.849289 11.036471 32 H 4.998587 5.238778 5.487370 5.389490 5.084802 33 H 4.298738 5.445559 6.348553 6.238698 5.235505 34 H 1.083651 2.129062 3.398421 3.880025 3.399125 35 H 3.396489 2.139379 1.089931 2.176056 3.379816 36 H 3.941141 4.851237 4.838945 3.892945 2.683636 37 H 7.264766 8.455164 9.133103 8.777203 7.672608 38 H 8.977278 10.066148 10.545867 10.052705 9.004576 39 H 11.040852 12.021010 12.331504 11.749272 10.791230 40 H 9.894039 10.590142 10.412052 9.552053 8.817672 41 H 7.490573 8.275019 8.191292 7.337973 6.480485 42 H 4.065761 5.019876 5.101990 4.180239 2.924809 43 H 4.458582 5.693460 6.158460 5.493594 4.178323 21 22 23 24 25 21 C 0.000000 22 C 1.382218 0.000000 23 C 3.789654 2.423050 0.000000 24 C 3.527193 2.222790 1.403537 0.000000 25 C 4.805410 3.604262 2.554199 1.470769 0.000000 26 C 6.022793 4.728344 3.019099 2.507100 1.400906 27 C 7.220984 5.985515 4.403752 3.775791 2.420455 28 C 7.414820 6.329720 5.216609 4.263458 2.792913 29 C 6.471176 5.547509 4.970234 3.755727 2.420903 30 C 5.105231 4.163584 3.795273 2.477414 1.401609 31 C 8.794673 7.743696 6.620952 5.693107 4.222585 32 H 6.597046 7.809237 9.853376 10.012301 11.356809 33 H 4.650729 5.280812 6.622139 7.226443 8.671753 34 H 3.870971 4.583160 6.217674 6.559465 7.927439 35 H 6.001637 7.050316 9.126287 8.862858 9.892757 36 H 1.085298 2.090267 4.458432 3.868512 4.926379 37 H 4.836126 3.486094 1.081721 2.238660 2.942552 38 H 6.206443 4.843939 2.713297 2.746493 2.167054 39 H 8.156373 6.874539 5.057722 4.652326 3.404216 40 H 6.952585 6.189789 5.916043 4.624012 3.405214 41 H 4.474713 3.774776 4.069507 2.667302 2.148977 42 H 2.696329 3.896607 6.103198 5.912610 7.107514 43 H 2.774803 3.498511 5.227595 5.402105 6.716666 26 27 28 29 30 26 C 0.000000 27 C 1.385543 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791501 2.428784 1.401485 0.000000 30 C 2.417378 2.790537 2.408788 1.384653 0.000000 31 C 3.715634 2.449679 1.429672 2.451554 3.715825 32 H 12.495615 13.745758 13.962628 12.959741 11.630446 33 H 9.524671 10.875890 11.432241 10.740089 9.370891 34 H 8.925507 10.206425 10.590341 9.771759 8.428130 35 H 11.130739 12.154178 12.071950 10.945769 9.804109 36 H 6.253672 7.325403 7.313260 6.221047 4.921931 37 H 2.885789 4.219174 5.267738 5.307441 4.318556 38 H 1.084539 2.129072 3.384750 3.875918 3.408260 39 H 2.147479 1.084364 2.157950 3.410708 3.874887 40 H 3.876011 3.410575 2.158427 1.084526 2.147522 41 H 3.396304 3.874618 3.395353 2.145869 1.084147 42 H 8.313310 9.463241 9.570355 8.548933 7.261640 43 H 7.728427 8.978254 9.333287 8.520897 7.195482 31 32 33 34 35 31 C 0.000000 32 H 15.322588 0.000000 33 H 12.850933 4.163925 0.000000 34 H 11.976426 5.219158 3.846757 0.000000 35 H 13.277042 6.134855 7.332596 4.261858 0.000000 36 H 8.630494 6.780927 5.428392 4.509727 5.818880 37 H 6.599350 10.693970 7.232960 6.963946 10.050760 38 H 4.576843 12.497796 9.255680 8.835083 11.406177 39 H 2.671838 14.632248 11.594246 11.015494 13.116683 40 H 2.674215 13.301062 11.368561 10.293462 11.071061 41 H 4.594473 10.880623 8.941125 7.884742 8.952283 42 H 10.893538 4.585153 3.830297 4.538715 6.140945 43 H 10.707708 5.131705 2.760637 4.516499 7.241988 36 37 38 39 40 36 H 0.000000 37 H 5.537007 0.000000 38 H 6.609807 2.212547 0.000000 39 H 8.326956 4.660923 2.451278 0.000000 40 H 6.544469 6.333013 4.960392 4.305222 0.000000 41 H 4.111713 4.802797 4.302180 4.958980 2.478972 42 H 2.670504 7.078120 8.488037 10.397845 8.884920 43 H 3.317092 6.057094 7.692544 9.801988 9.050555 41 42 43 41 H 0.000000 42 H 6.518944 0.000000 43 H 6.679446 1.782851 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166824 0.0585136 0.0554104 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5970921568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000278 -0.000154 0.000066 Rot= 1.000000 0.000003 -0.000001 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2534 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2501 1712. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987798 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000667 0.000004571 -0.000004210 2 9 -0.000003061 -0.000001426 -0.000000631 3 9 -0.000006898 -0.000001683 -0.000004075 4 8 0.000008534 0.000011702 0.000001069 5 1 -0.000006994 -0.000000819 0.000000045 6 7 -0.000004410 0.000002476 -0.000002246 7 7 0.000000248 0.000004335 0.000003766 8 7 -0.000001308 0.000003137 -0.000005772 9 7 -0.000002621 0.000002936 0.000010196 10 7 0.000003062 -0.000000581 -0.000003083 11 6 -0.000001902 -0.000008349 0.000002554 12 6 0.000002823 0.000000446 0.000002718 13 6 0.000001829 0.000003407 -0.000003451 14 6 -0.000009520 -0.000018726 0.000004567 15 6 -0.000003132 0.000009865 -0.000008316 16 6 -0.000000246 -0.000006189 0.000003783 17 6 0.000001228 0.000006600 0.000005409 18 6 -0.000003247 -0.000005480 -0.000001651 19 6 -0.000007371 -0.000004834 -0.000005652 20 6 0.000010658 -0.000001208 0.000010335 21 6 0.000003772 0.000004027 0.000000861 22 6 0.000003989 -0.000010242 -0.000005372 23 6 0.000002047 -0.000003102 0.000005072 24 6 0.000000815 0.000005378 -0.000005650 25 6 0.000002007 0.000000119 -0.000001175 26 6 0.000000684 0.000003414 0.000002827 27 6 0.000002924 0.000001241 -0.000003956 28 6 0.000001997 0.000000779 -0.000000991 29 6 0.000001371 -0.000003315 0.000000971 30 6 0.000001085 -0.000000047 -0.000000105 31 6 0.000000219 0.000003131 0.000006376 32 1 -0.000001845 0.000000366 -0.000000869 33 1 0.000000008 -0.000002055 -0.000002029 34 1 -0.000000807 -0.000001367 -0.000002905 35 1 -0.000000751 0.000000612 0.000000096 36 1 -0.000000878 -0.000000199 0.000001264 37 1 0.000001643 0.000000120 0.000000988 38 1 0.000002170 -0.000001158 -0.000000387 39 1 0.000002137 0.000000267 0.000001909 40 1 0.000000610 0.000001447 0.000000660 41 1 0.000000766 0.000000344 -0.000000621 42 1 -0.000002631 0.000001581 -0.000000900 43 1 0.000001663 -0.000001521 -0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018726 RMS 0.000004276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011499 RMS 0.000002005 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.36D-09 DEPred=-4.28D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.02D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00062 0.00252 0.00288 0.00643 0.01135 Eigenvalues --- 0.01216 0.01469 0.01545 0.01714 0.01795 Eigenvalues --- 0.01807 0.01851 0.01997 0.02033 0.02074 Eigenvalues --- 0.02076 0.02104 0.02138 0.02142 0.02176 Eigenvalues --- 0.02180 0.02181 0.02209 0.02215 0.02235 Eigenvalues --- 0.02267 0.02316 0.02362 0.02430 0.02492 Eigenvalues --- 0.02531 0.02627 0.03880 0.04349 0.05227 Eigenvalues --- 0.05541 0.06208 0.06506 0.06995 0.07359 Eigenvalues --- 0.07744 0.08442 0.09449 0.12172 0.12967 Eigenvalues --- 0.15477 0.15687 0.15896 0.15990 0.15999 Eigenvalues --- 0.16004 0.16006 0.16015 0.16095 0.16140 Eigenvalues --- 0.16338 0.16600 0.19176 0.22040 0.22341 Eigenvalues --- 0.22526 0.23032 0.23637 0.23762 0.23838 Eigenvalues --- 0.24094 0.24190 0.24340 0.24989 0.25023 Eigenvalues --- 0.25080 0.25146 0.25507 0.25862 0.26355 Eigenvalues --- 0.27742 0.28248 0.32030 0.33092 0.34386 Eigenvalues --- 0.34661 0.34945 0.35019 0.35207 0.35327 Eigenvalues --- 0.35373 0.35447 0.35484 0.35530 0.35765 Eigenvalues --- 0.35829 0.35915 0.36503 0.37263 0.39100 Eigenvalues --- 0.40176 0.41199 0.41776 0.42110 0.42476 Eigenvalues --- 0.43388 0.44766 0.44892 0.45664 0.46259 Eigenvalues --- 0.46604 0.46685 0.47136 0.47335 0.48558 Eigenvalues --- 0.49308 0.50790 0.51781 0.52371 0.52564 Eigenvalues --- 0.54146 0.54783 0.55415 0.56059 0.57849 Eigenvalues --- 0.60929 0.68309 1.27148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.77584433D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78823 -0.78823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029959 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34434 -0.00000 -0.00001 -0.00001 -0.00002 3.34432 R2 3.18250 0.00000 -0.00001 0.00001 -0.00000 3.18250 R3 2.54291 0.00000 0.00001 0.00000 0.00001 2.54292 R4 2.59036 -0.00001 -0.00001 -0.00001 -0.00002 2.59034 R5 1.82628 0.00001 0.00001 0.00000 0.00001 1.82629 R6 2.65846 -0.00001 0.00000 -0.00002 -0.00002 2.65844 R7 2.56711 -0.00000 -0.00000 -0.00001 -0.00001 2.56710 R8 2.49389 -0.00000 0.00001 -0.00000 0.00001 2.49390 R9 2.55196 -0.00000 0.00000 -0.00001 -0.00000 2.55195 R10 2.49416 0.00000 -0.00000 0.00000 0.00000 2.49416 R11 2.54374 0.00000 -0.00001 0.00000 -0.00000 2.54374 R12 2.72154 -0.00000 0.00001 -0.00001 0.00000 2.72154 R13 2.53389 0.00001 0.00001 0.00000 0.00001 2.53390 R14 2.52817 -0.00001 -0.00000 -0.00001 -0.00001 2.52816 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92452 0.00000 0.00002 0.00000 0.00003 2.92455 R19 2.05584 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06507 0.00000 0.00000 0.00000 0.00001 2.06508 R21 2.95470 0.00000 -0.00003 0.00003 -0.00000 2.95470 R22 2.79062 0.00000 -0.00000 -0.00000 -0.00001 2.79061 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63719 -0.00000 -0.00000 -0.00001 -0.00001 2.63718 R25 2.62028 0.00000 0.00001 0.00000 0.00001 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63889 -0.00001 -0.00001 -0.00000 -0.00002 2.63888 R28 2.61294 -0.00000 0.00000 -0.00001 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 0.00000 2.05967 R30 2.58548 0.00000 0.00001 0.00000 0.00001 2.58549 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05092 -0.00000 0.00000 -0.00000 0.00000 2.05092 R33 2.65230 0.00000 0.00001 -0.00000 0.00001 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00001 -0.00000 -0.00001 2.77934 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64865 R38 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R39 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R40 2.64712 -0.00000 -0.00000 0.00000 -0.00000 2.64712 R41 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R42 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R43 2.70169 0.00000 0.00001 0.00000 0.00001 2.70170 R44 2.61661 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00001 -0.00000 0.00000 1.55452 A2 1.90582 -0.00000 -0.00002 0.00000 -0.00002 1.90580 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78553 -0.00000 0.00000 -0.00001 -0.00001 1.78552 A5 1.91605 0.00000 0.00000 0.00001 0.00001 1.91606 A6 2.11230 -0.00000 0.00001 -0.00001 0.00000 2.11230 A7 2.25405 -0.00000 -0.00001 -0.00000 -0.00001 2.25403 A8 1.95748 -0.00000 0.00000 -0.00001 -0.00000 1.95747 A9 2.01062 0.00000 -0.00001 0.00001 0.00001 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12121 -0.00000 0.00001 -0.00001 -0.00000 2.12120 A12 1.92528 -0.00000 -0.00000 -0.00000 -0.00001 1.92528 A13 2.21671 -0.00000 0.00000 -0.00001 -0.00001 2.21670 A14 2.14120 0.00000 0.00000 0.00001 0.00001 2.14121 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 0.00000 -0.00001 0.00000 -0.00001 1.87853 A17 1.90936 -0.00000 -0.00000 -0.00001 -0.00001 1.90935 A18 1.92216 -0.00000 -0.00001 -0.00001 -0.00001 1.92215 A19 1.88441 0.00000 0.00001 0.00001 0.00002 1.88443 A20 1.91432 0.00000 -0.00000 0.00001 0.00001 1.91433 A21 1.83730 0.00000 0.00000 0.00001 0.00001 1.83731 A22 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 -0.00001 0.00000 -0.00001 1.95735 A24 1.93357 -0.00000 -0.00003 -0.00001 -0.00004 1.93353 A25 1.94034 -0.00000 -0.00005 0.00000 -0.00005 1.94028 A26 1.84274 0.00000 0.00009 -0.00000 0.00009 1.84283 A27 2.09319 -0.00000 0.00000 -0.00002 -0.00001 2.09318 A28 2.12648 0.00000 0.00000 0.00001 0.00001 2.12648 A29 2.06212 0.00000 -0.00000 0.00001 0.00001 2.06213 A30 2.07443 -0.00000 0.00001 -0.00001 -0.00000 2.07443 A31 2.13812 0.00000 -0.00000 0.00001 0.00001 2.13813 A32 2.06899 -0.00000 -0.00000 -0.00001 -0.00001 2.06898 A33 2.06460 -0.00000 -0.00000 0.00000 -0.00000 2.06460 A34 2.09015 -0.00000 0.00000 -0.00001 -0.00000 2.09015 A35 2.12710 0.00000 0.00000 0.00000 0.00001 2.12710 A36 2.07418 -0.00000 -0.00001 -0.00001 -0.00002 2.07416 A37 2.06316 0.00000 0.00001 0.00001 0.00002 2.06318 A38 2.14430 -0.00000 0.00000 -0.00000 -0.00000 2.14430 A39 2.08176 0.00000 0.00001 0.00001 0.00003 2.08179 A40 2.04925 0.00000 0.00000 0.00002 0.00002 2.04927 A41 2.09090 0.00000 0.00001 0.00000 0.00001 2.09091 A42 2.14236 -0.00000 -0.00001 -0.00002 -0.00003 2.14234 A43 2.22888 -0.00000 -0.00000 -0.00001 -0.00001 2.22887 A44 2.04240 0.00000 0.00001 0.00001 0.00003 2.04243 A45 2.01186 -0.00000 -0.00001 0.00000 -0.00001 2.01185 A46 1.96752 0.00000 -0.00000 0.00001 0.00000 1.96753 A47 2.19025 0.00000 0.00001 -0.00000 0.00001 2.19026 A48 2.12413 -0.00000 -0.00000 -0.00001 -0.00001 2.12412 A49 1.94901 -0.00000 0.00000 -0.00001 -0.00000 1.94901 A50 2.09924 0.00000 -0.00001 -0.00000 -0.00001 2.09923 A51 2.23491 0.00000 0.00001 0.00001 0.00001 2.23492 A52 1.99621 0.00000 -0.00001 0.00001 0.00000 1.99621 A53 2.09851 -0.00000 -0.00000 -0.00001 -0.00001 2.09850 A54 2.18842 -0.00000 0.00001 -0.00000 0.00001 2.18843 A55 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A58 2.10493 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10891 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 -0.00000 0.00000 -0.00000 2.06934 A61 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A62 2.09965 0.00000 -0.00000 0.00000 0.00000 2.09965 A63 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A64 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A67 2.08853 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 -0.00000 0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 0.00000 2.07876 A72 2.09861 0.00000 -0.00000 0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 A74 3.14136 -0.00000 0.00002 -0.00001 0.00001 3.14137 D1 -0.00567 -0.00000 0.00002 -0.00007 -0.00005 -0.00572 D2 3.08194 -0.00000 0.00005 -0.00003 0.00001 3.08195 D3 0.00075 0.00000 -0.00002 0.00007 0.00006 0.00081 D4 3.13606 0.00000 0.00001 0.00004 0.00005 3.13611 D5 -2.86531 -0.00000 -0.00002 -0.00001 -0.00002 -2.86533 D6 -0.76271 -0.00000 -0.00006 -0.00002 -0.00007 -0.76278 D7 1.30566 0.00000 0.00005 -0.00002 0.00004 1.30569 D8 0.00236 -0.00000 0.00004 -0.00007 -0.00003 0.00233 D9 3.13656 -0.00000 0.00001 -0.00003 -0.00002 3.13654 D10 -0.00523 0.00000 -0.00006 0.00010 0.00004 -0.00519 D11 3.13748 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D12 -0.00464 0.00000 -0.00004 0.00005 0.00001 -0.00463 D13 -3.10727 0.00000 0.00001 0.00003 0.00004 -3.10722 D14 0.00139 -0.00000 0.00000 0.00001 0.00001 0.00140 D15 -3.13294 -0.00000 0.00003 -0.00003 -0.00000 -3.13294 D16 0.00655 -0.00000 0.00006 -0.00010 -0.00004 0.00652 D17 -3.13610 -0.00000 0.00001 -0.00001 0.00000 -3.13610 D18 3.10509 -0.00000 0.00001 -0.00008 -0.00007 3.10502 D19 -0.03757 -0.00000 -0.00004 0.00001 -0.00003 -0.03760 D20 1.78196 -0.00000 -0.00003 0.00002 -0.00000 1.78196 D21 -0.33342 0.00000 -0.00002 0.00003 0.00002 -0.33340 D22 -2.41241 0.00000 -0.00001 0.00003 0.00002 -2.41239 D23 -1.31235 -0.00000 0.00003 -0.00000 0.00003 -1.31231 D24 2.85546 0.00000 0.00004 0.00001 0.00005 2.85551 D25 0.77647 0.00000 0.00005 0.00000 0.00005 0.77652 D26 0.00919 0.00000 -0.00002 0.00005 0.00003 0.00922 D27 -3.08075 -0.00000 -0.00004 0.00001 -0.00003 -3.08078 D28 -0.00876 0.00000 0.00001 0.00001 0.00001 -0.00874 D29 -3.14082 -0.00000 -0.00000 -0.00002 -0.00002 -3.14084 D30 1.14723 -0.00000 0.00001 0.00005 0.00006 1.14729 D31 -0.96933 0.00000 0.00003 0.00005 0.00009 -0.96925 D32 -3.01264 -0.00000 -0.00003 0.00006 0.00003 -3.01261 D33 -3.04594 -0.00000 0.00000 0.00004 0.00005 -3.04589 D34 1.12069 0.00000 0.00002 0.00005 0.00007 1.12076 D35 -0.92262 -0.00000 -0.00004 0.00006 0.00002 -0.92260 D36 -0.95615 0.00000 0.00001 0.00005 0.00006 -0.95609 D37 -3.07271 0.00000 0.00003 0.00006 0.00008 -3.07262 D38 1.16717 0.00000 -0.00004 0.00007 0.00003 1.16720 D39 -0.04329 -0.00000 -0.00010 0.00001 -0.00009 -0.04338 D40 -3.12705 -0.00000 -0.00011 0.00002 -0.00009 -3.12714 D41 2.00238 0.00000 -0.00012 0.00001 -0.00011 2.00228 D42 -1.08137 0.00000 -0.00013 0.00002 -0.00011 -1.08148 D43 -2.17841 -0.00000 -0.00014 0.00001 -0.00014 -2.17854 D44 1.02103 -0.00000 -0.00016 0.00002 -0.00014 1.02089 D45 0.09623 -0.00000 0.00013 -0.00009 0.00004 0.09627 D46 -3.03502 -0.00000 0.00008 -0.00006 0.00002 -3.03500 D47 -1.95548 -0.00000 0.00017 -0.00010 0.00007 -1.95541 D48 1.19645 -0.00000 0.00012 -0.00008 0.00005 1.19650 D49 2.22974 0.00000 0.00018 -0.00009 0.00009 2.22984 D50 -0.90151 0.00000 0.00013 -0.00006 0.00007 -0.90144 D51 -3.10824 -0.00000 -0.00003 0.00000 -0.00003 -3.10827 D52 -0.02923 -0.00000 -0.00000 -0.00003 -0.00003 -0.02927 D53 -0.02237 -0.00000 -0.00002 -0.00001 -0.00003 -0.02240 D54 3.05663 -0.00000 0.00001 -0.00004 -0.00003 3.05660 D55 0.05672 -0.00000 0.00007 -0.00007 -0.00000 0.05672 D56 -3.12446 -0.00000 0.00003 0.00000 0.00003 -3.12443 D57 -3.02802 -0.00000 0.00005 -0.00006 -0.00001 -3.02803 D58 0.07398 -0.00000 0.00002 0.00002 0.00003 0.07401 D59 3.13880 -0.00000 -0.00002 -0.00001 -0.00002 3.13877 D60 -0.05842 0.00000 0.00002 -0.00000 0.00002 -0.05840 D61 0.05729 0.00000 -0.00004 0.00002 -0.00002 0.05727 D62 -3.13993 0.00000 -0.00000 0.00003 0.00002 -3.13991 D63 -3.10798 -0.00000 0.00001 0.00001 0.00002 -3.10796 D64 0.09164 -0.00000 0.00001 -0.00001 -0.00000 0.09163 D65 0.09003 -0.00000 -0.00003 0.00001 -0.00002 0.09001 D66 -2.99353 -0.00000 -0.00003 -0.00002 -0.00005 -2.99358 D67 -0.03871 0.00000 0.00002 0.00000 0.00002 -0.03869 D68 3.04201 0.00000 0.00003 0.00003 0.00005 3.04206 D69 3.05814 0.00000 -0.00006 0.00007 0.00001 3.05815 D70 -0.04295 0.00000 -0.00002 -0.00001 -0.00003 -0.04298 D71 0.08451 -0.00000 -0.00012 -0.00000 -0.00012 0.08439 D72 -3.11561 0.00000 -0.00009 0.00004 -0.00005 -3.11566 D73 -3.06727 -0.00000 -0.00007 -0.00003 -0.00010 -3.06737 D74 0.01580 -0.00000 -0.00004 0.00001 -0.00003 0.01577 D75 0.00435 -0.00000 0.00001 -0.00006 -0.00005 0.00430 D76 3.13585 -0.00000 0.00002 -0.00004 -0.00002 3.13583 D77 -3.13034 -0.00000 -0.00002 -0.00002 -0.00004 -3.13039 D78 0.00115 0.00000 -0.00001 0.00000 -0.00001 0.00115 D79 -3.08967 -0.00000 -0.00028 -0.00009 -0.00037 -3.09004 D80 0.05251 -0.00000 -0.00028 -0.00009 -0.00036 0.05214 D81 0.06257 -0.00000 -0.00029 -0.00012 -0.00041 0.06215 D82 -3.07844 -0.00000 -0.00029 -0.00011 -0.00040 -3.07884 D83 -3.13871 0.00000 -0.00001 0.00000 -0.00000 -3.13871 D84 0.00744 -0.00000 -0.00003 -0.00001 -0.00003 0.00740 D85 0.00229 -0.00000 -0.00001 -0.00000 -0.00001 0.00228 D86 -3.13474 -0.00000 -0.00003 -0.00001 -0.00004 -3.13479 D87 3.13899 -0.00000 0.00000 -0.00000 0.00000 3.13899 D88 -0.00141 -0.00000 0.00000 -0.00000 0.00000 -0.00141 D89 -0.00203 0.00000 0.00001 0.00000 0.00001 -0.00202 D90 3.14075 0.00000 0.00001 0.00000 0.00001 3.14076 D91 -0.00081 0.00000 0.00001 0.00000 0.00001 -0.00080 D92 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D93 3.13633 0.00000 0.00003 0.00001 0.00004 3.13637 D94 -0.00383 0.00000 0.00002 0.00001 0.00003 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13919 0.00000 0.00001 0.00000 0.00001 3.13920 D98 -0.00196 -0.00000 0.00001 0.00000 0.00001 -0.00195 D99 0.00123 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D102 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001667 0.000006 NO RMS Displacement 0.000300 0.000004 NO Predicted change in Energy=-2.610109D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353753 7.722887 2 9 0 -0.353627 7.414091 1.484533 3 9 0 2.963444 10.151381 4.811833 4 8 0 2.740352 5.924177 5.048032 5 1 0 1.794909 5.733418 4.986869 6 7 0 5.151536 6.093499 1.618840 7 7 0 4.904584 8.153430 2.518809 8 7 0 4.749132 7.200268 3.462734 9 7 0 1.888328 7.724062 8.746861 10 7 0 -0.113458 9.155323 15.937334 11 6 0 5.144302 7.439428 1.434951 12 6 0 4.894608 5.982226 2.908510 13 6 0 4.423791 7.547711 4.821980 14 6 0 2.926581 7.315705 5.137592 15 6 0 2.019930 8.094216 4.129317 16 6 0 1.196815 7.390884 3.244589 17 6 0 0.431979 8.102524 2.332867 18 6 0 0.409339 9.498715 2.320186 19 6 0 1.253586 10.187239 3.171686 20 6 0 2.052478 9.486050 4.033099 21 6 0 2.575645 7.839558 6.472939 22 6 0 2.212837 7.118827 7.595186 23 6 0 1.762088 5.501673 9.342410 24 6 0 1.641624 6.846401 9.725982 25 6 0 1.267506 7.319223 11.067484 26 6 0 1.062382 6.428595 12.129201 27 6 0 0.707053 6.896682 13.383938 28 6 0 0.552397 8.273099 13.593177 29 6 0 0.757251 9.173010 12.538498 30 6 0 1.111814 8.694516 11.288458 31 6 0 0.185196 8.759882 14.886305 32 1 0 5.326978 7.908397 0.477454 33 1 0 4.806178 5.068125 3.477434 34 1 0 1.175332 6.308169 3.205001 35 1 0 -0.315342 9.996441 1.675938 36 1 0 2.592028 8.917297 6.599751 37 1 0 1.604527 4.619033 9.947592 38 1 0 1.181890 5.359798 11.989139 39 1 0 0.550056 6.202944 14.202430 40 1 0 0.637157 10.238072 12.704083 41 1 0 1.271751 9.382230 10.465751 42 1 0 4.678371 8.595813 4.964147 43 1 0 5.012004 6.930115 5.505189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048502 0.000000 3 F 5.663463 5.437521 0.000000 4 O 2.787933 4.948845 4.239671 0.000000 5 H 2.791733 4.439282 4.573238 0.966433 0.000000 6 N 6.820566 5.662934 5.607973 4.195454 4.768671 7 N 6.499013 5.409725 3.608017 4.006300 4.649501 8 N 5.297006 5.476965 3.703757 2.859506 3.633465 9 N 2.600734 7.606829 4.746809 4.200817 4.255458 10 N 9.342356 14.559293 11.586036 11.711593 11.630303 11 C 7.249761 5.498211 4.849141 4.596664 5.171560 12 C 5.553007 5.623336 4.973317 3.036732 3.740269 13 C 4.263265 5.829247 2.985266 2.349666 3.198416 14 C 3.325869 4.910629 2.854564 1.406788 1.951162 15 C 4.522852 3.618179 2.363889 2.464166 2.521785 16 C 5.021034 2.345677 3.632847 2.790366 2.477994 17 C 6.303395 1.345655 4.092847 4.176829 3.809720 18 C 7.040964 2.371938 3.627358 5.064789 4.817517 19 C 6.706049 3.622150 2.369595 4.889258 4.839881 20 C 5.541848 4.071553 1.370748 3.766988 3.880499 21 C 2.807659 5.800504 2.873010 2.392942 2.693283 22 C 1.769736 6.634305 4.184119 2.862421 2.982840 23 C 1.684105 8.359414 6.602209 4.424612 4.361824 24 C 2.559649 8.498516 6.067863 4.892946 4.870464 25 C 3.989778 9.719568 7.073224 6.352104 6.306092 26 C 4.675929 10.783563 8.427161 7.294723 7.213374 27 C 6.054422 11.957784 9.442741 8.635242 8.546776 28 C 6.759911 12.172840 9.298016 9.128203 9.058827 29 C 6.313271 11.248021 8.094803 8.402064 8.362692 30 C 5.005739 9.995196 6.891855 7.019247 6.996052 31 C 8.183788 13.479947 10.542767 10.552804 10.476139 32 H 8.294731 5.790321 5.422556 5.614085 6.127061 33 H 4.989923 6.008227 5.569181 2.732625 3.433475 34 H 4.729849 2.553583 4.533159 2.448162 1.972123 35 H 8.027792 2.589717 4.539634 6.106686 5.795584 36 H 3.756890 6.091138 2.203988 3.374700 3.657031 37 H 2.417296 9.125243 7.670042 5.196074 5.087913 38 H 4.385979 10.813171 8.811749 7.136266 7.038974 39 H 6.739942 12.807357 10.468901 9.416905 9.311104 40 H 7.149149 11.611840 8.228411 9.035942 9.010421 41 H 4.961145 9.336900 5.951488 6.592920 6.603459 42 H 4.926009 6.230985 2.320337 3.301606 4.063026 43 H 3.913096 6.722343 3.879935 2.526126 3.471375 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187878 1.350436 0.000000 9 N 8.007243 6.933310 6.031630 0.000000 10 N 15.560019 14.361104 13.530804 7.599905 0.000000 11 C 1.358452 1.319853 2.079726 8.009146 15.521193 12 C 1.319713 2.205922 1.346087 6.793971 14.314311 13 C 3.592276 2.429537 1.440178 4.675935 12.112891 14 C 4.338874 3.387079 2.477936 3.777770 11.369276 15 C 4.484677 3.304311 2.948224 4.634226 12.046018 16 C 4.468343 3.854320 3.564110 5.555556 12.881608 17 C 5.178826 4.476757 4.552853 6.588133 13.656039 18 C 5.880121 4.696431 5.042031 6.829272 13.631506 19 C 5.862086 4.229942 4.607119 6.128027 12.880040 20 C 5.190589 3.493344 3.580790 5.034988 12.104192 21 C 5.765953 4.599741 3.767502 2.378332 9.926594 22 C 6.738246 5.838279 4.849390 1.340884 8.896650 23 C 8.455303 7.966719 6.810157 2.304263 7.769160 24 C 8.866347 8.018639 7.000722 1.337845 6.855094 25 C 10.289070 9.327597 8.364693 2.436104 5.384586 26 C 11.282782 10.492721 9.449617 3.714922 4.829029 27 C 12.602225 11.715362 10.717316 4.856177 3.506355 28 C 13.011052 11.899474 11.017687 5.056969 2.591669 29 C 12.166842 10.891926 10.109219 4.213703 3.508637 30 C 10.797507 9.569985 8.758129 2.829217 4.829666 31 C 14.415262 13.251240 12.399996 6.454949 1.161993 32 H 2.151139 2.098950 3.122059 8.957756 16.436576 33 H 2.150590 3.232298 2.132956 6.582910 14.005609 34 H 4.286279 4.217009 3.692467 5.764141 13.110284 35 H 6.717364 5.599531 6.054761 7.747117 14.287605 36 H 6.271714 4.752420 4.176382 2.555208 9.724544 37 H 9.171882 8.863923 7.655370 3.341182 7.707555 38 H 11.128320 10.552249 9.424018 4.074452 5.627804 39 H 13.398967 12.620352 11.574452 5.819622 3.488077 40 H 12.666480 11.238170 10.561209 4.852349 3.491372 41 H 10.204721 8.823905 8.117597 2.466632 5.648761 42 H 4.204348 2.495305 2.051047 4.780504 11.986889 43 H 3.977827 3.229009 2.076947 4.571230 11.834337 11 12 13 14 15 11 C 0.000000 12 C 2.087381 0.000000 13 C 3.464509 2.516699 0.000000 14 C 4.317771 3.258850 1.547603 0.000000 15 C 4.177327 3.770231 2.560664 1.563559 0.000000 16 C 4.342788 3.971264 3.595293 2.565386 1.398191 17 C 4.842720 4.974141 4.736883 3.835180 2.397684 18 C 5.238720 5.729699 5.116758 4.363464 2.799924 19 C 5.069949 5.568521 4.443059 3.861270 2.425919 20 C 4.527517 4.649643 3.162691 2.587346 1.395536 21 C 5.669165 4.640304 2.495293 1.476729 2.422031 22 C 6.829698 5.518033 3.572525 2.566702 3.605669 23 C 8.816018 7.172076 5.630739 4.725172 5.827873 24 C 9.020069 7.603067 5.681684 4.787973 5.746549 25 C 10.384107 9.028415 7.001476 6.157610 7.021746 26 C 11.491338 9.995316 8.120774 7.290048 8.227353 27 C 12.757823 11.318411 9.356554 8.550094 9.423680 28 C 13.023174 11.758614 9.614977 8.834606 9.578638 29 C 12.064007 10.956070 8.696537 7.932778 8.571609 30 C 10.720439 9.585905 7.355250 6.559546 7.241432 31 C 14.397058 13.166682 10.987525 10.229284 10.932619 32 H 1.081713 3.131631 4.452049 5.275422 4.930233 33 H 3.147879 1.080313 2.846465 3.367584 4.164775 34 H 4.490607 3.745284 3.834523 2.795874 2.181208 35 H 6.033582 6.691542 6.192999 5.447886 3.884716 36 H 5.947551 5.248026 2.896825 2.194295 2.666046 37 H 9.641042 7.888700 6.541964 5.670623 6.789829 38 H 11.463701 9.830030 8.164867 7.335749 8.363980 39 H 13.625142 12.102746 10.237532 9.437022 10.353987 40 H 12.455525 11.497450 9.149000 8.428136 8.946217 41 H 10.016311 9.044170 6.719596 5.949644 6.509159 42 H 3.742932 3.332152 1.087907 2.176587 2.831228 43 H 4.104113 2.766770 1.092792 2.152393 3.492945 16 17 18 19 20 16 C 0.000000 17 C 1.386593 0.000000 18 C 2.432610 1.396433 0.000000 19 C 2.797881 2.392633 1.382704 0.000000 20 C 2.396587 2.725977 2.373634 1.368184 0.000000 21 C 3.539029 4.669545 4.969008 4.261188 2.989559 22 C 4.475937 5.641907 6.061526 5.468334 4.279945 23 C 6.408750 7.593899 8.192551 7.764724 6.644424 24 C 6.519415 7.596001 7.962356 7.366856 6.288519 25 C 7.823543 8.809381 9.055487 8.400556 7.402290 26 C 8.937584 9.958293 10.298975 9.716020 8.710637 27 C 10.163194 11.120067 11.369513 10.743210 9.795570 28 C 10.406097 11.262246 11.340323 10.618996 9.752774 29 C 9.473433 10.266773 10.229419 9.434626 8.609147 30 C 8.149265 9.000847 9.031617 8.254109 7.358778 31 C 11.765505 12.573060 12.589816 11.849520 11.036583 32 H 4.998310 5.238441 5.487071 5.389298 5.084678 33 H 4.298480 5.445293 6.348349 6.238567 5.235426 34 H 1.083652 2.129061 3.398416 3.880003 3.399127 35 H 3.396500 2.139385 1.089931 2.176052 3.379834 36 H 3.941278 4.851387 4.839096 3.893046 2.683709 37 H 7.264959 8.455389 9.133295 8.777299 7.672662 38 H 8.977343 10.066205 10.545905 10.052702 9.004580 39 H 11.041004 12.021184 12.331651 11.749335 10.791263 40 H 9.894531 10.590788 10.412678 9.552443 8.817859 41 H 7.491079 8.275667 8.191920 7.338376 6.480689 42 H 4.065707 5.019842 5.101999 4.180276 2.924839 43 H 4.458508 5.693399 6.158447 5.493614 4.178355 21 22 23 24 25 21 C 0.000000 22 C 1.382216 0.000000 23 C 3.789649 2.423046 0.000000 24 C 3.527186 2.222789 1.403544 0.000000 25 C 4.805394 3.604256 2.554208 1.470765 0.000000 26 C 6.022797 4.728346 3.019102 2.507099 1.400906 27 C 7.220980 5.985514 4.403760 3.775790 2.420456 28 C 7.414801 6.329716 5.216625 4.263458 2.792918 29 C 6.471140 5.547497 4.970251 3.755724 2.420903 30 C 5.105191 4.163569 3.795288 2.477409 1.401607 31 C 8.794656 7.743695 6.620974 5.693112 4.222593 32 H 6.597001 7.809187 9.853335 10.012240 11.356724 33 H 4.650716 5.280783 6.622113 7.226411 8.671706 34 H 3.871104 4.583373 6.217917 6.559749 7.927758 35 H 6.001764 7.050522 9.126524 8.863164 9.893131 36 H 1.085298 2.090257 4.458416 3.868488 4.926341 37 H 4.836120 3.486089 1.081722 2.238673 2.942578 38 H 6.206466 4.843950 2.713288 2.746493 2.167054 39 H 8.156380 6.874543 5.057726 4.652326 3.404218 40 H 6.952537 6.189773 5.916063 4.624010 3.405214 41 H 4.474654 3.774756 4.069527 2.667300 2.148976 42 H 2.696264 3.896501 6.103082 5.912475 7.107349 43 H 2.774792 3.498433 5.227491 5.401996 6.716531 26 27 28 29 30 26 C 0.000000 27 C 1.385543 0.000000 28 C 2.409462 1.400794 0.000000 29 C 2.791495 2.428777 1.401483 0.000000 30 C 2.417373 2.790533 2.408790 1.384655 0.000000 31 C 3.715640 2.449685 1.429677 2.451556 3.715831 32 H 12.495591 13.745712 13.962515 12.959569 11.630279 33 H 9.524702 10.875903 11.432181 10.739960 9.370759 34 H 8.925727 10.206683 10.590713 9.772219 8.428580 35 H 11.130964 12.154467 12.072426 10.946401 9.804709 36 H 6.253661 7.325381 7.313214 6.220973 4.921853 37 H 2.885802 4.219197 5.267777 5.307483 4.318594 38 H 1.084540 2.129072 3.384749 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410703 3.874885 40 H 3.876006 3.410569 2.158424 1.084527 2.147524 41 H 3.396301 3.874616 3.395355 2.145871 1.084148 42 H 8.313256 9.463155 9.570161 8.548633 7.261335 43 H 7.728426 8.978218 9.333126 8.520617 7.195192 31 32 33 34 35 31 C 0.000000 32 H 15.322466 0.000000 33 H 12.850871 4.163923 0.000000 34 H 11.976816 5.218851 3.846423 0.000000 35 H 13.277554 6.134498 7.332370 4.261866 0.000000 36 H 8.630447 6.780881 5.428393 4.509867 5.819045 37 H 6.599396 10.693926 7.232924 6.964188 10.051003 38 H 4.576849 12.497840 9.255790 8.835186 11.406239 39 H 2.671842 14.632242 11.594305 11.015692 13.116880 40 H 2.674212 13.300837 11.368383 10.293995 11.071839 41 H 4.594477 10.880401 8.940931 7.885280 8.953041 42 H 10.893337 4.585155 3.830304 4.538633 6.140948 43 H 10.707542 5.131702 2.760645 4.516385 7.241971 36 37 38 39 40 36 H 0.000000 37 H 5.536991 0.000000 38 H 6.609826 2.212525 0.000000 39 H 8.326949 4.660937 2.451279 0.000000 40 H 6.544375 6.333060 4.960388 4.305217 0.000000 41 H 4.111600 4.802840 4.302179 4.958978 2.478973 42 H 2.670465 7.077996 8.488091 10.397821 8.884540 43 H 3.317114 6.056974 7.692676 9.802028 9.050190 41 42 43 41 H 0.000000 42 H 6.518525 0.000000 43 H 6.679037 1.782860 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166998 0.0585121 0.0554101 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6006443340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000310 -0.000187 0.000092 Rot= 1.000000 0.000003 -0.000001 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3400 2696. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1693. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987798 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004640 0.000000881 -0.000001238 2 9 -0.000002479 -0.000000749 0.000001886 3 9 -0.000001345 0.000001134 -0.000001170 4 8 0.000001800 0.000005161 -0.000000790 5 1 -0.000002638 -0.000001328 -0.000000715 6 7 0.000001334 0.000001500 0.000001342 7 7 0.000000111 0.000001114 0.000002434 8 7 -0.000000308 0.000002659 0.000000720 9 7 -0.000000572 0.000000840 0.000005789 10 7 0.000001907 0.000000342 -0.000000640 11 6 -0.000004195 -0.000005569 -0.000001348 12 6 -0.000002562 -0.000000365 -0.000003495 13 6 0.000002505 0.000003704 -0.000004314 14 6 0.000001021 -0.000012029 0.000003547 15 6 -0.000005114 0.000009366 -0.000006599 16 6 -0.000001519 -0.000005001 0.000002459 17 6 0.000000642 -0.000000048 0.000001233 18 6 -0.000002226 -0.000001163 -0.000000899 19 6 -0.000003204 -0.000002303 -0.000002917 20 6 0.000000058 -0.000003823 0.000005052 21 6 -0.000000215 0.000003752 0.000003162 22 6 -0.000000833 -0.000003444 -0.000005323 23 6 -0.000003074 -0.000000780 0.000005358 24 6 0.000004090 0.000001668 -0.000005717 25 6 0.000001444 -0.000001545 0.000001038 26 6 0.000000845 0.000001807 0.000003299 27 6 0.000002869 -0.000001286 -0.000002619 28 6 0.000000810 0.000002267 0.000001652 29 6 0.000001660 -0.000001441 -0.000001338 30 6 0.000000188 0.000002952 0.000001649 31 6 0.000002618 0.000000774 0.000000984 32 1 -0.000001896 0.000000289 -0.000000414 33 1 -0.000000070 -0.000000603 -0.000001447 34 1 0.000000101 -0.000000736 -0.000001178 35 1 -0.000000915 -0.000000505 0.000000354 36 1 0.000000175 -0.000000628 -0.000000240 37 1 0.000001503 0.000000900 0.000000729 38 1 0.000002130 0.000000094 0.000000215 39 1 0.000002252 0.000000526 0.000001096 40 1 0.000000790 0.000000967 0.000000270 41 1 0.000000657 -0.000000030 -0.000000075 42 1 -0.000002205 0.000000652 -0.000000724 43 1 -0.000000778 0.000000027 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012029 RMS 0.000002686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005755 RMS 0.000001152 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.51D-09 DEPred=-2.61D-09 R= 9.62D-01 Trust test= 9.62D-01 RLast= 9.23D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00065 0.00225 0.00323 0.00595 0.01120 Eigenvalues --- 0.01197 0.01513 0.01552 0.01725 0.01796 Eigenvalues --- 0.01810 0.01851 0.02027 0.02050 0.02074 Eigenvalues --- 0.02076 0.02138 0.02142 0.02154 0.02178 Eigenvalues --- 0.02181 0.02202 0.02209 0.02215 0.02227 Eigenvalues --- 0.02279 0.02318 0.02425 0.02469 0.02525 Eigenvalues --- 0.02575 0.02656 0.04112 0.04502 0.05202 Eigenvalues --- 0.05519 0.06289 0.06514 0.07063 0.07288 Eigenvalues --- 0.07501 0.08441 0.09509 0.11804 0.12757 Eigenvalues --- 0.15175 0.15702 0.15901 0.15985 0.15992 Eigenvalues --- 0.16001 0.16005 0.16015 0.16028 0.16095 Eigenvalues --- 0.16227 0.16569 0.19186 0.21621 0.22043 Eigenvalues --- 0.22533 0.23006 0.23472 0.23653 0.23851 Eigenvalues --- 0.23990 0.24137 0.24385 0.24933 0.25019 Eigenvalues --- 0.25088 0.25164 0.25516 0.25872 0.26480 Eigenvalues --- 0.27922 0.28278 0.32088 0.32962 0.34379 Eigenvalues --- 0.34676 0.34816 0.34964 0.35197 0.35323 Eigenvalues --- 0.35371 0.35404 0.35449 0.35532 0.35772 Eigenvalues --- 0.35857 0.35898 0.36590 0.37085 0.39521 Eigenvalues --- 0.40467 0.40981 0.41344 0.41816 0.42482 Eigenvalues --- 0.43278 0.44421 0.44931 0.45603 0.46377 Eigenvalues --- 0.46563 0.46695 0.46993 0.47517 0.49108 Eigenvalues --- 0.49310 0.50983 0.51608 0.52355 0.52758 Eigenvalues --- 0.54214 0.54725 0.55242 0.55918 0.57443 Eigenvalues --- 0.60889 0.67564 1.27001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.14427041D-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: 0.92033 0.07967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34432 -0.00000 0.00000 -0.00001 -0.00001 3.34431 R2 3.18250 0.00000 0.00000 0.00001 0.00001 3.18251 R3 2.54292 -0.00000 -0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00001 -0.00001 2.59033 R5 1.82629 0.00000 -0.00000 0.00001 0.00001 1.82630 R6 2.65844 -0.00000 0.00000 -0.00002 -0.00002 2.65843 R7 2.56710 -0.00000 0.00000 -0.00001 -0.00001 2.56710 R8 2.49390 -0.00000 -0.00000 0.00000 -0.00000 2.49390 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49416 0.00000 -0.00000 0.00000 0.00000 2.49416 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 -0.00000 -0.00000 -0.00000 2.72154 R13 2.53390 0.00000 -0.00000 0.00001 0.00001 2.53391 R14 2.52816 -0.00000 0.00000 -0.00001 -0.00001 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 -0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92455 0.00000 -0.00000 0.00001 0.00001 2.92456 R19 2.05585 -0.00000 -0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95470 0.00001 0.00000 0.00002 0.00002 2.95472 R22 2.79061 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63718 -0.00000 0.00000 -0.00001 -0.00001 2.63717 R25 2.62028 0.00000 -0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63888 -0.00000 0.00000 -0.00001 -0.00001 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 -0.00000 -0.00000 -0.00000 2.05967 R30 2.58549 0.00000 -0.00000 0.00001 0.00001 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R35 2.77934 0.00000 0.00000 -0.00000 -0.00000 2.77934 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64865 0.00000 0.00000 -0.00000 -0.00000 2.64865 R38 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04948 0.00000 -0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 -0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 -0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 0.00000 1.55452 A2 1.90580 0.00000 0.00000 -0.00000 -0.00000 1.90580 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 0.00000 1.91606 A6 2.11230 -0.00000 -0.00000 0.00000 0.00000 2.11230 A7 2.25403 0.00000 0.00000 -0.00000 -0.00000 2.25403 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 -0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21670 -0.00000 0.00000 -0.00001 -0.00001 2.21669 A14 2.14121 0.00000 -0.00000 0.00001 0.00001 2.14122 A15 1.95504 0.00000 -0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00001 0.00001 1.87853 A17 1.90935 -0.00000 0.00000 -0.00001 -0.00001 1.90934 A18 1.92215 -0.00000 0.00000 -0.00001 -0.00001 1.92214 A19 1.88443 -0.00000 -0.00000 0.00000 -0.00000 1.88443 A20 1.91433 0.00000 -0.00000 0.00001 0.00001 1.91434 A21 1.83731 0.00000 -0.00000 0.00001 0.00001 1.83732 A22 1.95486 -0.00000 0.00000 -0.00001 -0.00001 1.95485 A23 1.95735 0.00000 0.00000 0.00002 0.00002 1.95737 A24 1.93353 -0.00000 0.00000 -0.00003 -0.00003 1.93350 A25 1.94028 -0.00000 0.00000 -0.00002 -0.00002 1.94027 A26 1.84283 0.00000 -0.00001 0.00003 0.00003 1.84286 A27 2.09318 -0.00000 0.00000 -0.00002 -0.00002 2.09316 A28 2.12648 0.00000 -0.00000 0.00001 0.00001 2.12649 A29 2.06213 0.00000 -0.00000 0.00001 0.00001 2.06214 A30 2.07443 -0.00000 0.00000 -0.00001 -0.00001 2.07443 A31 2.13813 0.00000 -0.00000 0.00001 0.00001 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12710 0.00000 -0.00000 0.00001 0.00001 2.12711 A36 2.07416 -0.00000 0.00000 -0.00001 -0.00001 2.07415 A37 2.06318 0.00000 -0.00000 0.00001 0.00001 2.06319 A38 2.14430 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08179 0.00000 -0.00000 0.00002 0.00002 2.08181 A40 2.04927 0.00000 -0.00000 0.00002 0.00001 2.04928 A41 2.09091 -0.00000 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2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08925 0.00000 -0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 -0.00000 0.00000 0.00000 2.09965 A63 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 -0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 -0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 -0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 -0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 A74 3.14137 -0.00000 -0.00000 -0.00001 -0.00001 3.14136 D1 -0.00572 0.00000 0.00000 0.00005 0.00005 -0.00567 D2 3.08195 0.00000 -0.00000 0.00003 0.00003 3.08198 D3 0.00081 -0.00000 -0.00000 -0.00005 -0.00005 0.00076 D4 3.13611 -0.00000 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0.00002 -2.41237 D23 -1.31231 0.00000 -0.00000 0.00004 0.00004 -1.31228 D24 2.85551 0.00000 -0.00000 0.00004 0.00004 2.85555 D25 0.77652 -0.00000 -0.00000 0.00003 0.00003 0.77655 D26 0.00922 -0.00000 -0.00000 -0.00003 -0.00004 0.00918 D27 -3.08078 -0.00000 0.00000 -0.00002 -0.00002 -3.08079 D28 -0.00874 -0.00000 -0.00000 -0.00000 -0.00001 -0.00875 D29 -3.14084 0.00000 0.00000 0.00001 0.00001 -3.14083 D30 1.14729 -0.00000 -0.00001 -0.00012 -0.00012 1.14717 D31 -0.96925 -0.00000 -0.00001 -0.00009 -0.00010 -0.96935 D32 -3.01261 -0.00000 -0.00000 -0.00010 -0.00011 -3.01271 D33 -3.04589 -0.00000 -0.00000 -0.00011 -0.00011 -3.04600 D34 1.12076 0.00000 -0.00001 -0.00009 -0.00009 1.12067 D35 -0.92260 0.00000 -0.00000 -0.00010 -0.00010 -0.92270 D36 -0.95609 -0.00000 -0.00000 -0.00011 -0.00011 -0.95620 D37 -3.07262 0.00000 -0.00001 -0.00008 -0.00009 -3.07271 D38 1.16720 0.00000 -0.00000 -0.00009 -0.00009 1.16711 D39 -0.04338 0.00000 0.00001 -0.00003 -0.00002 -0.04341 D40 -3.12714 0.00000 0.00001 -0.00003 -0.00002 -3.12716 D41 2.00228 0.00000 0.00001 -0.00005 -0.00004 2.00224 D42 -1.08148 0.00000 0.00001 -0.00004 -0.00003 -1.08151 D43 -2.17854 -0.00000 0.00001 -0.00007 -0.00006 -2.17860 D44 1.02089 -0.00000 0.00001 -0.00006 -0.00005 1.02084 D45 0.09627 0.00000 -0.00000 0.00005 0.00004 0.09632 D46 -3.03500 0.00000 -0.00000 0.00003 0.00003 -3.03497 D47 -1.95541 -0.00000 -0.00001 0.00004 0.00003 -1.95538 D48 1.19650 -0.00000 -0.00000 0.00002 0.00002 1.19652 D49 2.22984 0.00000 -0.00001 0.00007 0.00006 2.22990 D50 -0.90144 0.00000 -0.00001 0.00005 0.00004 -0.90140 D51 -3.10827 0.00000 0.00000 0.00001 0.00001 -3.10826 D52 -0.02927 -0.00000 0.00000 -0.00002 -0.00001 -0.02928 D53 -0.02240 0.00000 0.00000 0.00000 0.00000 -0.02239 D54 3.05660 -0.00000 0.00000 -0.00002 -0.00002 3.05658 D55 0.05672 -0.00000 0.00000 -0.00002 -0.00002 0.05670 D56 -3.12443 -0.00000 -0.00000 -0.00002 -0.00003 -3.12445 D57 -3.02803 0.00000 0.00000 -0.00001 -0.00001 -3.02804 D58 0.07401 -0.00000 -0.00000 -0.00002 -0.00002 0.07399 D59 3.13877 0.00000 0.00000 0.00001 0.00001 3.13878 D60 -0.05840 0.00000 -0.00000 0.00002 0.00002 -0.05839 D61 0.05727 0.00000 0.00000 0.00003 0.00003 0.05730 D62 -3.13991 0.00000 -0.00000 0.00004 0.00004 -3.13987 D63 -3.10796 -0.00000 -0.00000 -0.00002 -0.00002 -3.10797 D64 0.09163 -0.00000 0.00000 -0.00003 -0.00003 0.09161 D65 0.09001 -0.00000 0.00000 -0.00003 -0.00003 0.08999 D66 -2.99358 -0.00000 0.00000 -0.00004 -0.00003 -2.99361 D67 -0.03869 0.00000 -0.00000 0.00001 0.00001 -0.03868 D68 3.04206 0.00000 -0.00000 0.00002 0.00002 3.04208 D69 3.05815 -0.00000 -0.00000 0.00000 0.00000 3.05815 D70 -0.04298 0.00000 0.00000 0.00001 0.00001 -0.04297 D71 0.08439 0.00000 0.00001 -0.00000 0.00001 0.08440 D72 -3.11566 0.00000 0.00000 -0.00002 -0.00001 -3.11567 D73 -3.06737 0.00000 0.00001 0.00001 0.00002 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 0.00000 0.01577 D75 0.00430 0.00000 0.00000 0.00004 0.00005 0.00434 D76 3.13583 0.00000 0.00000 0.00003 0.00003 3.13586 D77 -3.13039 0.00000 0.00000 0.00000 0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.09004 -0.00000 0.00003 0.00000 0.00003 -3.09001 D80 0.05214 -0.00000 0.00003 0.00001 0.00003 0.05218 D81 0.06215 0.00000 0.00003 0.00001 0.00005 0.06220 D82 -3.07884 0.00000 0.00003 0.00002 0.00005 -3.07879 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00740 0.00000 0.00000 0.00000 0.00001 0.00741 D85 0.00228 -0.00000 0.00000 -0.00000 0.00000 0.00228 D86 -3.13479 0.00000 0.00000 -0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D88 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13637 0.00000 -0.00000 0.00000 -0.00000 3.13637 D94 -0.00380 -0.00000 -0.00000 0.00000 -0.00000 -0.00380 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00000 0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000488 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-1.133787D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199719 5.353764 7.722898 2 9 0 -0.353520 7.414150 1.484362 3 9 0 2.963295 10.151464 4.811904 4 8 0 2.740280 5.924238 5.047973 5 1 0 1.794834 5.733481 4.986795 6 7 0 5.151579 6.093331 1.618985 7 7 0 4.904588 8.153332 2.518787 8 7 0 4.749114 7.200243 3.462780 9 7 0 1.888319 7.724064 8.746875 10 7 0 -0.113418 9.155269 15.937371 11 6 0 5.144324 7.439242 1.434988 12 6 0 4.894609 5.982158 2.908655 13 6 0 4.423722 7.547787 4.821986 14 6 0 2.926507 7.315755 5.137580 15 6 0 2.019882 8.094286 4.129280 16 6 0 1.196835 7.390945 3.244496 17 6 0 0.432032 8.102585 2.332746 18 6 0 0.409370 9.498773 2.320074 19 6 0 1.253547 10.187294 3.171642 20 6 0 2.052404 9.486119 4.033103 21 6 0 2.575574 7.839585 6.472938 22 6 0 2.212813 7.118834 7.595188 23 6 0 1.762101 5.501669 9.342417 24 6 0 1.641641 6.846397 9.725993 25 6 0 1.267534 7.319208 11.067501 26 6 0 1.062475 6.428576 12.129227 27 6 0 0.707152 6.896651 13.383969 28 6 0 0.552436 8.273062 13.593207 29 6 0 0.757226 9.172976 12.538519 30 6 0 1.111784 8.694495 11.288473 31 6 0 0.185239 8.759835 14.886342 32 1 0 5.327024 7.908139 0.477460 33 1 0 4.806172 5.068096 3.477642 34 1 0 1.175397 6.308230 3.204871 35 1 0 -0.315263 9.996505 1.675776 36 1 0 2.591932 8.917323 6.599767 37 1 0 1.604551 4.619027 9.947599 38 1 0 1.182033 5.359783 11.989163 39 1 0 0.550206 6.202910 14.202468 40 1 0 0.637083 10.238034 12.704104 41 1 0 1.271672 9.382212 10.465759 42 1 0 4.678258 8.595911 4.964081 43 1 0 5.011938 6.930258 5.505255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048656 0.000000 3 F 5.663467 5.437526 0.000000 4 O 2.787987 4.948814 4.239682 0.000000 5 H 2.791841 4.439270 4.573233 0.966436 0.000000 6 N 6.820425 5.662933 5.608188 4.195345 4.768582 7 N 6.498975 5.409633 3.608260 4.006229 4.649442 8 N 5.296934 5.476930 3.703915 2.859448 3.633426 9 N 2.600734 7.606969 4.746772 4.200843 4.255509 10 N 9.342355 14.559485 11.585964 11.711624 11.630355 11 C 7.249671 5.498123 4.849392 4.596556 5.171464 12 C 5.552860 5.623351 4.973474 3.036638 3.740202 13 C 4.263241 5.829205 2.985312 2.349672 3.198425 14 C 3.325883 4.910627 2.854587 1.406779 1.951156 15 C 4.522929 3.618179 2.363892 2.464159 2.521781 16 C 5.021152 2.345679 3.632852 2.790338 2.477983 17 C 6.303528 1.345656 4.092850 4.176801 3.809706 18 C 7.041090 2.371933 3.627363 5.064768 4.817503 19 C 6.706130 3.622141 2.369596 4.889237 4.839858 20 C 5.541899 4.071561 1.370743 3.766979 3.880485 21 C 2.807664 5.800559 2.873003 2.392950 2.693297 22 C 1.769732 6.634416 4.184105 2.862443 2.982887 23 C 1.684110 8.359573 6.602197 4.424663 4.361908 24 C 2.559647 8.498676 6.067825 4.892980 4.870528 25 C 3.989775 9.719742 7.073172 6.352136 6.306152 26 C 4.675925 10.783763 8.427112 7.294761 7.213448 27 C 6.054418 11.957988 9.442683 8.635277 8.546843 28 C 6.759909 12.173029 9.297952 9.128234 9.058882 29 C 6.313269 11.248183 8.094736 8.402088 8.362732 30 C 5.005737 9.995349 6.891791 7.019270 6.996092 31 C 8.183787 13.480141 10.542699 10.552835 10.476193 32 H 8.294652 5.790204 5.422835 5.613974 6.126958 33 H 4.989731 6.008291 5.569299 2.732550 3.433430 34 H 4.729991 2.553585 4.533165 2.448129 1.972130 35 H 8.027942 2.589721 4.539631 6.106669 5.795578 36 H 3.756888 6.091189 2.203966 3.374704 3.657033 37 H 2.417303 9.125411 7.670032 5.196132 5.088004 38 H 4.385970 10.813380 8.811705 7.136306 7.039057 39 H 6.739938 12.807578 10.468847 9.416945 9.311181 40 H 7.149149 11.611986 8.228339 9.035962 9.010451 41 H 4.961144 9.337024 5.951421 6.592935 6.603482 42 H 4.926027 6.230874 2.320345 3.301610 4.063022 43 H 3.913036 6.722341 3.879928 2.526185 3.471431 6 7 8 9 10 6 N 0.000000 7 N 2.261471 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007183 6.933342 6.031600 0.000000 10 N 15.559943 14.361151 13.530771 7.599903 0.000000 11 C 1.358449 1.319855 2.079724 8.009144 15.521202 12 C 1.319713 2.205922 1.346088 6.793881 14.314202 13 C 3.592274 2.429536 1.440176 4.675906 12.112862 14 C 4.338869 3.387097 2.477942 3.777771 11.369275 15 C 4.484744 3.304346 2.948260 4.634280 12.046064 16 C 4.468343 3.854260 3.564085 5.555654 12.881719 17 C 5.178870 4.476712 4.552844 6.588254 13.656187 18 C 5.880231 4.696455 5.042062 6.829396 13.631657 19 C 5.862246 4.230050 4.607192 6.128104 12.880121 20 C 5.190748 3.493484 3.580885 5.035018 12.104207 21 C 5.765941 4.599789 3.767504 2.378330 9.926590 22 C 6.738175 5.838295 4.849355 1.340889 8.896653 23 C 8.455178 7.966710 6.810105 2.304265 7.769156 24 C 8.866248 8.018649 7.000674 1.337842 6.855096 25 C 10.288976 9.327617 8.364648 2.436101 5.384587 26 C 11.282657 10.492720 9.449555 3.714917 4.829030 27 C 12.602107 11.715370 10.717258 4.856172 3.506359 28 C 13.010970 11.899511 11.017650 5.056967 2.591670 29 C 12.166790 10.891984 10.109198 4.213702 3.508636 30 C 10.797453 9.570038 8.758107 2.829216 4.829667 31 C 14.415184 13.251284 12.399962 6.454948 1.161992 32 H 2.151136 2.098949 3.122056 8.957779 16.436624 33 H 2.150585 3.232301 2.132963 6.582769 14.005435 34 H 4.286169 4.216869 3.692378 5.764256 13.110424 35 H 6.717466 5.599536 6.054780 7.747270 14.287809 36 H 6.271755 4.752521 4.176420 2.555194 9.724525 37 H 9.171738 8.863904 7.655314 3.341184 7.707547 38 H 11.128162 10.552221 9.423936 4.074444 5.627810 39 H 13.398832 12.620349 11.574386 5.819618 3.488080 40 H 12.666456 11.238250 10.561204 4.852350 3.491368 41 H 10.204696 8.823979 8.117592 2.466632 5.648762 42 H 4.204356 2.495309 2.051052 4.780523 11.986914 43 H 3.977819 3.228998 2.076939 4.571129 11.834229 11 12 13 14 15 11 C 0.000000 12 C 2.087378 0.000000 13 C 3.464506 2.516696 0.000000 14 C 4.317772 3.258836 1.547609 0.000000 15 C 4.177371 3.770287 2.560654 1.563569 0.000000 16 C 4.342732 3.971273 3.595257 2.565382 1.398191 17 C 4.842695 4.974182 4.736846 3.835179 2.397681 18 C 5.238782 5.729780 5.116731 4.363472 2.799922 19 C 5.070098 5.568632 4.443044 3.861275 2.425907 20 C 4.527679 4.649759 3.162691 2.587355 1.395531 21 C 5.669188 4.640266 2.495284 1.476730 2.422065 22 C 6.829676 5.517939 3.572502 2.566704 3.605724 23 C 8.815955 7.171943 5.630730 4.725188 5.827942 24 C 9.020034 7.602947 5.681656 4.787975 5.746607 25 C 10.384085 9.028296 7.001445 6.157610 7.021800 26 C 11.491288 9.995173 8.120738 7.290050 8.227415 27 C 12.757784 11.318272 9.356517 8.550094 9.423738 28 C 13.023171 11.758501 9.614947 8.834607 9.578688 29 C 12.064032 10.955981 8.696512 7.932776 8.571649 30 C 10.720457 9.585817 7.355225 6.559544 7.241473 31 C 14.397063 13.166572 10.987496 10.229285 10.932668 32 H 1.081713 3.131628 4.452046 5.275427 4.930277 33 H 3.147875 1.080313 2.846471 3.367567 4.164837 34 H 4.490441 3.745212 3.834473 2.795864 2.181212 35 H 6.033627 6.691617 6.192966 5.447896 3.884716 36 H 5.947636 5.248030 2.896824 2.194299 2.666071 37 H 9.640962 7.888557 6.541962 5.670642 6.789901 38 H 11.463617 9.829862 8.164823 7.335748 8.364045 39 H 13.625087 12.102594 10.237493 9.437024 10.354051 40 H 12.455578 11.497383 9.148981 8.428134 8.946250 41 H 10.016356 9.044106 6.719577 5.949639 6.509188 42 H 3.742941 3.332159 1.087908 2.176587 2.831162 43 H 4.104104 2.766765 1.092793 2.152398 3.492945 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432611 1.396429 0.000000 19 C 2.797872 2.392623 1.382702 0.000000 20 C 2.396592 2.725984 2.373645 1.368187 0.000000 21 C 3.539074 4.669597 4.969067 4.261226 2.989578 22 C 4.476022 5.642006 6.061629 5.468400 4.279978 23 C 6.408863 7.594032 8.192681 7.764803 6.644466 24 C 6.519524 7.596134 7.962489 7.366935 6.288549 25 C 7.823653 8.809522 9.055629 8.400637 7.402315 26 C 8.937710 9.958453 10.299133 9.716110 8.710668 27 C 10.163318 11.120228 11.369673 10.743300 9.795597 28 C 10.406210 11.262395 11.340475 10.619080 9.752794 29 C 9.473529 10.266902 10.229553 9.434700 8.609160 30 C 8.149359 9.000970 9.031745 8.254180 7.358792 31 C 11.765618 12.573211 12.589970 11.849604 11.036601 32 H 4.998244 5.238402 5.487137 5.389469 5.084856 33 H 4.298523 5.445367 6.348443 6.238667 5.235523 34 H 1.083652 2.129061 3.398415 3.879993 3.399131 35 H 3.396507 2.139390 1.089931 2.176047 3.379842 36 H 3.941316 4.851436 4.839156 3.893089 2.683725 37 H 7.265077 8.455528 9.133428 8.777379 7.672705 38 H 8.977474 10.066372 10.546067 10.052793 9.004614 39 H 11.041138 12.021357 12.331822 11.749431 10.791295 40 H 9.894616 10.590904 10.412801 9.552509 8.817866 41 H 7.491154 8.275768 8.192029 7.338435 6.480694 42 H 4.065614 5.019734 5.101896 4.180189 2.924773 43 H 4.458506 5.693391 6.158432 5.493590 4.178336 21 22 23 24 25 21 C 0.000000 22 C 1.382216 0.000000 23 C 3.789657 2.423050 0.000000 24 C 3.527183 2.222789 1.403543 0.000000 25 C 4.805389 3.604256 2.554204 1.470765 0.000000 26 C 6.022792 4.728345 3.019097 2.507098 1.400906 27 C 7.220974 5.985513 4.403752 3.775789 2.420456 28 C 7.414797 6.329718 5.216620 4.263460 2.792919 29 C 6.471135 5.547500 4.970245 3.755724 2.420902 30 C 5.105186 4.163572 3.795285 2.477410 1.401607 31 C 8.794653 7.743699 6.620970 5.693114 4.222596 32 H 6.597040 7.809185 9.853286 10.012228 11.356728 33 H 4.650648 5.280646 6.621929 7.226237 8.671530 34 H 3.871151 4.583470 6.218057 6.559881 7.927895 35 H 6.001833 7.050645 9.126684 8.863331 9.893313 36 H 1.085298 2.090253 4.458413 3.868472 4.926322 37 H 4.836129 3.486094 1.081722 2.238674 2.942573 38 H 6.206457 4.843943 2.713278 2.746488 2.167052 39 H 8.156375 6.874543 5.057720 4.652326 3.404218 40 H 6.952534 6.189779 5.916059 4.624012 3.405214 41 H 4.474648 3.774759 4.069525 2.667300 2.148976 42 H 2.696285 3.896523 6.103124 5.912499 7.107372 43 H 2.774735 3.498354 5.227439 5.401904 6.716429 26 27 28 29 30 26 C 0.000000 27 C 1.385541 0.000000 28 C 2.409462 1.400794 0.000000 29 C 2.791492 2.428775 1.401482 0.000000 30 C 2.417372 2.790532 2.408791 1.384655 0.000000 31 C 3.715641 2.449688 1.429678 2.451556 3.715833 32 H 12.495566 13.745701 13.962546 12.959630 11.630332 33 H 9.524500 10.875702 11.432005 10.739809 9.370612 34 H 8.925882 10.206837 10.590854 9.772340 8.428697 35 H 11.131168 12.154678 12.072627 10.946580 9.804878 36 H 6.253641 7.325360 7.313195 6.220955 4.921835 37 H 2.885796 4.219187 5.267768 5.307474 4.318588 38 H 1.084541 2.129074 3.384752 3.875912 3.408255 39 H 2.147481 1.084366 2.157946 3.410700 3.874885 40 H 3.876004 3.410567 2.158422 1.084528 2.147525 41 H 3.396300 3.874615 3.395357 2.145872 1.084148 42 H 8.313275 9.463174 9.570185 8.548661 7.261362 43 H 7.728321 8.978109 9.333019 8.520514 7.195092 31 32 33 34 35 31 C 0.000000 32 H 15.322507 0.000000 33 H 12.850696 4.163919 0.000000 34 H 11.976959 5.218667 3.846410 0.000000 35 H 13.277759 6.134545 7.332464 4.261873 0.000000 36 H 8.630429 6.780990 5.428358 4.509906 5.819115 37 H 6.599388 10.693858 7.232730 6.964335 10.051169 38 H 4.576854 12.497775 9.255564 8.835349 11.406446 39 H 2.671843 14.632213 11.594092 11.015857 13.117104 40 H 2.674210 13.300932 11.368253 10.294103 11.072006 41 H 4.594479 10.880482 8.940810 7.885374 8.953184 42 H 10.893362 4.585161 3.830319 4.538539 6.140835 43 H 10.707435 5.131691 2.760653 4.516385 7.241950 36 37 38 39 40 36 H 0.000000 37 H 5.536989 0.000000 38 H 6.609803 2.212516 0.000000 39 H 8.326929 4.660928 2.451283 0.000000 40 H 6.544360 6.333052 4.960387 4.305214 0.000000 41 H 4.111582 4.802835 4.302177 4.958979 2.478976 42 H 2.670492 7.078045 8.488102 10.397839 8.884571 43 H 3.317049 6.056937 7.692570 9.801918 9.050092 41 42 43 41 H 0.000000 42 H 6.518554 0.000000 43 H 6.678942 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166980 0.0585120 0.0554096 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5956476153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000036 0.000033 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2684 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2867. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2493 1757. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000792 -0.000000240 -0.000002586 2 9 -0.000001661 -0.000000927 0.000001905 3 9 0.000000179 0.000001706 0.000000166 4 8 -0.000001586 0.000000447 0.000002484 5 1 0.000001146 -0.000000811 0.000000961 6 7 -0.000002287 0.000000270 0.000001180 7 7 -0.000002992 0.000000324 -0.000000366 8 7 -0.000001134 0.000001623 0.000001330 9 7 -0.000000714 0.000000021 0.000001379 10 7 0.000001842 0.000000817 0.000000790 11 6 0.000000686 -0.000001277 -0.000001336 12 6 -0.000000676 -0.000001209 -0.000003160 13 6 0.000002273 0.000000948 -0.000002059 14 6 0.000001295 -0.000003827 -0.000000277 15 6 -0.000003420 0.000004284 -0.000003363 16 6 -0.000001133 -0.000002115 0.000001050 17 6 -0.000001208 -0.000002902 -0.000000194 18 6 -0.000002140 0.000000642 -0.000000005 19 6 -0.000000467 -0.000000853 -0.000000277 20 6 -0.000003932 -0.000003082 -0.000000209 21 6 -0.000000146 0.000000694 0.000002781 22 6 0.000001926 -0.000000172 -0.000002409 23 6 0.000002355 0.000000158 0.000003468 24 6 0.000001186 0.000000596 -0.000003630 25 6 0.000000753 -0.000001003 0.000001435 26 6 0.000001282 0.000000336 0.000002258 27 6 0.000002314 -0.000001495 -0.000000520 28 6 0.000001043 0.000001789 0.000001812 29 6 0.000001674 0.000000354 -0.000001530 30 6 0.000000325 0.000002889 0.000001611 31 6 0.000002630 -0.000000051 -0.000001154 32 1 -0.000002046 0.000000158 -0.000000484 33 1 -0.000000108 0.000000552 -0.000001005 34 1 -0.000000135 -0.000000353 -0.000000227 35 1 -0.000001386 -0.000001233 0.000000210 36 1 -0.000000136 -0.000000525 -0.000000838 37 1 0.000001693 0.000000707 0.000000526 38 1 0.000001971 0.000000854 0.000000791 39 1 0.000002345 0.000000639 0.000000562 40 1 0.000000966 0.000000508 -0.000000001 41 1 0.000000532 -0.000000030 0.000000242 42 1 -0.000001704 -0.000000087 -0.000000574 43 1 -0.000000612 0.000000877 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004284 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004304 RMS 0.000000771 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -9.29D-10 DEPred=-1.13D-09 R= 8.19D-01 Trust test= 8.19D-01 RLast= 3.99D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00067 0.00235 0.00334 0.00603 0.01137 Eigenvalues --- 0.01172 0.01508 0.01562 0.01720 0.01796 Eigenvalues --- 0.01817 0.01867 0.01961 0.02037 0.02074 Eigenvalues --- 0.02075 0.02133 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02201 0.02209 0.02215 0.02238 Eigenvalues --- 0.02305 0.02368 0.02434 0.02491 0.02525 Eigenvalues --- 0.02564 0.03132 0.04156 0.04891 0.05288 Eigenvalues --- 0.05526 0.06318 0.06507 0.06976 0.07306 Eigenvalues --- 0.07657 0.08442 0.09463 0.11404 0.12710 Eigenvalues --- 0.14993 0.15708 0.15878 0.15914 0.15992 Eigenvalues --- 0.16002 0.16006 0.16015 0.16021 0.16102 Eigenvalues --- 0.16222 0.16567 0.19202 0.21170 0.22042 Eigenvalues --- 0.22540 0.22996 0.23344 0.23655 0.23858 Eigenvalues --- 0.23948 0.24161 0.24371 0.24882 0.25031 Eigenvalues --- 0.25110 0.25214 0.25469 0.25869 0.26753 Eigenvalues --- 0.27777 0.28297 0.32212 0.32893 0.34384 Eigenvalues --- 0.34544 0.34742 0.34968 0.35205 0.35323 Eigenvalues --- 0.35367 0.35389 0.35449 0.35533 0.35779 Eigenvalues --- 0.35854 0.35908 0.36588 0.37041 0.40039 Eigenvalues --- 0.40202 0.41079 0.41541 0.41908 0.42483 Eigenvalues --- 0.43282 0.44494 0.44994 0.45586 0.46433 Eigenvalues --- 0.46565 0.46719 0.46938 0.47858 0.49104 Eigenvalues --- 0.49357 0.51063 0.51760 0.52387 0.53426 Eigenvalues --- 0.54015 0.54483 0.55584 0.57154 0.57992 Eigenvalues --- 0.60566 0.65876 1.27175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.34724294D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85457 0.15610 -0.01067 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 -0.00000 0.00001 0.00001 3.18251 R3 2.54292 -0.00000 -0.00000 -0.00000 -0.00000 2.54292 R4 2.59033 0.00000 0.00000 0.00000 0.00000 2.59033 R5 1.82630 -0.00000 -0.00000 0.00000 0.00000 1.82630 R6 2.65843 -0.00000 0.00000 -0.00001 -0.00001 2.65842 R7 2.56710 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49390 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49416 0.00000 -0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 -0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72154 R13 2.53391 0.00000 -0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 -0.00000 -0.00000 -0.00000 2.04414 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92456 0.00000 -0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.95472 0.00000 -0.00000 0.00002 0.00002 2.95473 R22 2.79062 -0.00000 -0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 -0.00000 0.00000 0.00000 2.64220 R24 2.63717 -0.00000 0.00000 -0.00001 -0.00000 2.63717 R25 2.62028 -0.00000 -0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 -0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 -0.00000 -0.00000 2.61201 R32 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77934 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64865 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 -0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 -0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 -0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 -0.00000 0.00000 0.00000 1.55452 A2 1.90580 0.00000 -0.00000 0.00001 0.00001 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 -0.00000 -0.00000 1.91606 A6 2.11230 -0.00000 -0.00000 -0.00000 -0.00000 2.11230 A7 2.25403 0.00000 0.00000 0.00000 0.00000 2.25403 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 -0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21669 -0.00000 0.00000 -0.00001 -0.00000 2.21669 A14 2.14122 0.00000 -0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 -0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 -0.00000 0.00000 0.00000 1.87854 A17 1.90934 0.00000 0.00000 0.00000 0.00000 1.90934 A18 1.92214 -0.00000 0.00000 -0.00001 -0.00001 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 -0.00000 0.00000 0.00000 1.91434 A21 1.83732 0.00000 -0.00000 0.00001 0.00001 1.83733 A22 1.95485 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95737 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A24 1.93350 -0.00000 0.00000 -0.00001 -0.00001 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 0.00000 1.94027 A26 1.84286 0.00000 -0.00000 0.00000 -0.00000 1.84286 A27 2.09316 -0.00000 0.00000 -0.00001 -0.00001 2.09316 A28 2.12649 0.00000 -0.00000 0.00000 0.00000 2.12649 A29 2.06214 0.00000 -0.00000 0.00001 0.00001 2.06214 A30 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 -0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 -0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 -0.00000 0.00000 0.00000 2.12711 A36 2.07415 -0.00000 0.00000 -0.00000 -0.00000 2.07415 A37 2.06319 0.00000 -0.00000 0.00001 0.00000 2.06320 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 -0.00000 0.00001 0.00000 2.08181 A40 2.04928 0.00000 -0.00000 0.00001 0.00001 2.04929 A41 2.09091 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3.13609 0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 -0.00000 -0.00000 -0.00001 -0.00001 -2.86534 D6 -0.76281 -0.00000 0.00000 -0.00002 -0.00001 -0.76282 D7 1.30570 -0.00000 -0.00000 -0.00001 -0.00001 1.30569 D8 0.00236 -0.00000 -0.00000 -0.00000 -0.00001 0.00235 D9 3.13654 0.00000 0.00000 0.00001 0.00001 3.13654 D10 -0.00521 0.00000 0.00000 -0.00001 -0.00000 -0.00521 D11 3.13747 0.00000 0.00000 0.00000 0.00001 3.13748 D12 -0.00461 -0.00000 -0.00000 -0.00001 -0.00002 -0.00463 D13 -3.10720 -0.00000 -0.00000 -0.00001 -0.00001 -3.10721 D14 0.00138 0.00000 0.00000 0.00001 0.00002 0.00139 D15 -3.13294 -0.00000 -0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 -0.00000 0.00001 0.00001 0.00653 D17 -3.13610 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10501 0.00000 0.00000 0.00001 0.00001 3.10502 D19 -0.03761 0.00000 0.00000 -0.00000 0.00000 -0.03761 D20 1.78198 -0.00000 -0.00000 0.00002 0.00001 1.78199 D21 -0.33338 0.00000 -0.00000 0.00002 0.00002 -0.33336 D22 -2.41237 -0.00000 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-0.00000 -3.12716 D41 2.00224 0.00000 0.00000 -0.00001 -0.00000 2.00224 D42 -1.08151 0.00000 0.00000 -0.00000 0.00000 -1.08151 D43 -2.17860 0.00000 0.00001 -0.00001 -0.00001 -2.17861 D44 1.02084 0.00000 0.00001 -0.00001 -0.00000 1.02083 D45 0.09632 -0.00000 -0.00001 -0.00002 -0.00003 0.09629 D46 -3.03497 -0.00000 -0.00000 -0.00002 -0.00002 -3.03499 D47 -1.95538 -0.00000 -0.00000 -0.00003 -0.00004 -1.95541 D48 1.19652 -0.00000 -0.00000 -0.00002 -0.00003 1.19649 D49 2.22990 0.00000 -0.00001 -0.00002 -0.00003 2.22987 D50 -0.90140 0.00000 -0.00001 -0.00001 -0.00002 -0.90141 D51 -3.10826 0.00000 -0.00000 0.00002 0.00001 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02239 0.00000 -0.00000 0.00001 0.00001 -0.02239 D54 3.05658 -0.00000 0.00000 -0.00001 -0.00001 3.05657 D55 0.05670 0.00000 0.00000 -0.00001 -0.00001 0.05670 D56 -3.12445 -0.00000 0.00000 -0.00004 -0.00004 -3.12449 D57 -3.02804 0.00000 0.00000 -0.00000 0.00000 -3.02804 D58 0.07399 -0.00000 0.00000 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-0.00001 -0.00002 3.13584 D77 -3.13038 -0.00000 -0.00000 -0.00000 -0.00000 -3.13039 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.09001 0.00000 -0.00001 0.00001 -0.00000 -3.09001 D80 0.05218 0.00000 -0.00001 0.00001 -0.00000 0.05218 D81 0.06220 -0.00000 -0.00001 0.00000 -0.00001 0.06219 D82 -3.07879 -0.00000 -0.00001 0.00000 -0.00001 -3.07880 D83 -3.13871 0.00000 -0.00000 0.00000 0.00000 -3.13871 D84 0.00741 0.00000 -0.00000 0.00000 0.00000 0.00741 D85 0.00228 0.00000 -0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 -0.00000 0.00000 0.00000 -3.13478 D87 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D93 3.13637 -0.00000 0.00000 -0.00000 -0.00000 3.13637 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.997111D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199683 5.353763 7.722896 2 9 0 -0.353527 7.414120 1.484390 3 9 0 2.963303 10.151461 4.811900 4 8 0 2.740290 5.924228 5.048002 5 1 0 1.794842 5.733468 4.986847 6 7 0 5.151543 6.093379 1.618940 7 7 0 4.904581 8.153361 2.518789 8 7 0 4.749105 7.200255 3.462763 9 7 0 1.888323 7.724065 8.746881 10 7 0 -0.113429 9.155273 15.937374 11 6 0 5.144311 7.439292 1.434973 12 6 0 4.894575 5.982180 2.908607 13 6 0 4.423734 7.547775 4.821979 14 6 0 2.926521 7.315741 5.137593 15 6 0 2.019886 8.094276 4.129291 16 6 0 1.196838 7.390925 3.244515 17 6 0 0.432041 8.102559 2.332755 18 6 0 0.409399 9.498747 2.320052 19 6 0 1.253574 10.187272 3.171618 20 6 0 2.052411 9.486107 4.033107 21 6 0 2.575602 7.839582 6.472951 22 6 0 2.212819 7.118832 7.595194 23 6 0 1.762093 5.501670 9.342425 24 6 0 1.641636 6.846399 9.725997 25 6 0 1.267529 7.319211 11.067507 26 6 0 1.062460 6.428579 12.129232 27 6 0 0.707136 6.896654 13.383972 28 6 0 0.552429 8.273066 13.593213 29 6 0 0.757230 9.172980 12.538527 30 6 0 1.111788 8.694500 11.288482 31 6 0 0.185230 8.759839 14.886346 32 1 0 5.327012 7.908210 0.477456 33 1 0 4.806129 5.068103 3.477569 34 1 0 1.175404 6.308211 3.204892 35 1 0 -0.315216 9.996479 1.675736 36 1 0 2.591982 8.917319 6.599779 37 1 0 1.604541 4.619031 9.947609 38 1 0 1.182011 5.359786 11.989166 39 1 0 0.550182 6.202913 14.202470 40 1 0 0.637095 10.238039 12.704114 41 1 0 1.271685 9.382216 10.465769 42 1 0 4.678267 8.595898 4.964089 43 1 0 5.011958 6.930235 5.505231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048610 0.000000 3 F 5.663472 5.437529 0.000000 4 O 2.787964 4.948819 4.239691 0.000000 5 H 2.791779 4.439290 4.573245 0.966437 0.000000 6 N 6.820468 5.662884 5.608157 4.195381 4.768624 7 N 6.498996 5.409636 3.608230 4.006259 4.649481 8 N 5.296963 5.476911 3.703900 2.859470 3.633451 9 N 2.600734 7.606953 4.746779 4.200829 4.255475 10 N 9.342356 14.559465 11.585977 11.711609 11.630318 11 C 7.249706 5.498118 4.849360 4.596598 5.171517 12 C 5.552902 5.623293 4.973454 3.036661 3.740225 13 C 4.263263 5.829202 2.985321 2.349677 3.198432 14 C 3.325874 4.910631 2.854599 1.406776 1.951157 15 C 4.522912 3.618178 2.363895 2.464167 2.521798 16 C 5.021118 2.345679 3.632857 2.790343 2.478003 17 C 6.303495 1.345656 4.092853 4.176806 3.809728 18 C 7.041074 2.371932 3.627363 5.064775 4.817528 19 C 6.706121 3.622138 2.369595 4.889242 4.839876 20 C 5.541885 4.071563 1.370744 3.766984 3.880497 21 C 2.807663 5.800566 2.873010 2.392944 2.693289 22 C 1.769731 6.634399 4.184111 2.862427 2.982853 23 C 1.684113 8.359548 6.602206 4.424646 4.361865 24 C 2.559647 8.498651 6.067832 4.892962 4.870485 25 C 3.989777 9.719720 7.073182 6.352121 6.306113 26 C 4.675928 10.783736 8.427123 7.294745 7.213406 27 C 6.054419 11.957961 9.442694 8.635260 8.546801 28 C 6.759911 12.173009 9.297964 9.128220 9.058845 29 C 6.313271 11.248169 8.094748 8.402076 8.362700 30 C 5.005740 9.995336 6.891803 7.019260 6.996061 31 C 8.183788 13.480121 10.542712 10.552821 10.476156 32 H 8.294684 5.790213 5.422795 5.614019 6.127017 33 H 4.989786 6.008212 5.569289 2.732563 3.433435 34 H 4.729955 2.553584 4.533170 2.448135 1.972156 35 H 8.027930 2.589722 4.539629 6.106679 5.795608 36 H 3.756889 6.091210 2.203973 3.374700 3.657032 37 H 2.417308 9.125384 7.670041 5.196115 5.087960 38 H 4.385973 10.813348 8.811714 7.136287 7.039011 39 H 6.739940 12.807548 10.468859 9.416928 9.311137 40 H 7.149151 11.611979 8.228352 9.035953 9.010424 41 H 4.961146 9.337017 5.951432 6.592927 6.603457 42 H 4.926036 6.230880 2.320354 3.301609 4.063024 43 H 3.913080 6.722332 3.879948 2.526180 3.471428 6 7 8 9 10 6 N 0.000000 7 N 2.261469 0.000000 8 N 2.187879 1.350433 0.000000 9 N 8.007203 6.933343 6.031613 0.000000 10 N 15.559971 14.361152 13.530789 7.599905 0.000000 11 C 1.358448 1.319856 2.079726 8.009154 15.521213 12 C 1.319712 2.205921 1.346090 6.793906 14.314237 13 C 3.592274 2.429533 1.440175 4.675922 12.112882 14 C 4.338872 3.387102 2.477944 3.777770 11.369277 15 C 4.484722 3.304341 2.948248 4.634275 12.046061 16 C 4.468312 3.854263 3.564069 5.555643 12.881708 17 C 5.178806 4.476695 4.552814 6.588249 13.656186 18 C 5.880138 4.696405 5.042014 6.829410 13.631683 19 C 5.862161 4.229992 4.607143 6.128120 12.880150 20 C 5.190706 3.493458 3.580862 5.035015 12.104210 21 C 5.765945 4.599782 3.767504 2.378331 9.926593 22 C 6.738195 5.838298 4.849367 1.340891 8.896657 23 C 8.455218 7.966725 6.810129 2.304266 7.769154 24 C 8.866276 8.018653 7.000691 1.337841 6.855098 25 C 10.289006 9.327622 8.364667 2.436102 5.384587 26 C 11.282695 10.492730 9.449578 3.714920 4.829029 27 C 12.602142 11.715377 10.717279 4.856173 3.506359 28 C 13.010999 11.899514 11.017669 5.056970 2.591669 29 C 12.166812 10.891983 10.109214 4.213704 3.508636 30 C 10.797476 9.570038 8.758123 2.829219 4.829666 31 C 14.415212 13.251285 12.399980 6.454950 1.161992 32 H 2.151137 2.098949 3.122056 8.957784 16.436625 33 H 2.150582 3.232300 2.132966 6.582809 14.005490 34 H 4.286150 4.216880 3.692368 5.764247 13.110414 35 H 6.717356 5.599473 6.054724 7.747293 14.287851 36 H 6.271742 4.752497 4.176405 2.555199 9.724534 37 H 9.171786 8.863923 7.655340 3.341184 7.707541 38 H 11.128205 10.552234 9.423961 4.074445 5.627809 39 H 13.398872 12.620359 11.574410 5.819620 3.488080 40 H 12.666473 11.238246 10.561218 4.852353 3.491367 41 H 10.204712 8.823974 8.117605 2.466635 5.648762 42 H 4.204357 2.495306 2.051052 4.780523 11.986920 43 H 3.977822 3.228994 2.076939 4.571167 11.834273 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464507 2.516698 0.000000 14 C 4.317783 3.258834 1.547611 0.000000 15 C 4.177365 3.770259 2.560657 1.563578 0.000000 16 C 4.342732 3.971229 3.595255 2.565386 1.398192 17 C 4.842667 4.974115 4.736838 3.835184 2.397679 18 C 5.238713 5.729699 5.116719 4.363480 2.799920 19 C 5.070025 5.568560 4.443034 3.861282 2.425902 20 C 4.527648 4.649721 3.162692 2.587362 1.395529 21 C 5.669190 4.640272 2.495286 1.476731 2.422072 22 C 6.829689 5.517960 3.572515 2.566699 3.605717 23 C 8.815984 7.171983 5.630747 4.725184 5.827936 24 C 9.020051 7.602978 5.681671 4.787970 5.746598 25 C 10.384101 9.028331 7.001464 6.157609 7.021795 26 C 11.491311 9.995213 8.120758 7.290048 8.227409 27 C 12.757803 11.318311 9.356537 8.550092 9.423732 28 C 13.023185 11.758537 9.614968 8.834608 9.578685 29 C 12.064040 10.956011 8.696531 7.932779 8.571648 30 C 10.720467 9.585846 7.355245 6.559547 7.241472 31 C 14.397075 13.166607 10.987516 10.229285 10.932665 32 H 1.081713 3.131628 4.452045 5.275439 4.930274 33 H 3.147873 1.080313 2.846478 3.367563 4.164806 34 H 4.490454 3.745172 3.834468 2.795866 2.181214 35 H 6.033540 6.691524 6.192951 5.447905 3.884715 36 H 5.947618 5.248021 2.896815 2.194300 2.666083 37 H 9.640997 7.888602 6.541979 5.670638 6.789894 38 H 11.463645 9.829906 8.164842 7.335744 8.364037 39 H 13.625111 12.102637 10.237514 9.437021 10.354044 40 H 12.455581 11.497409 9.149000 8.428139 8.946251 41 H 10.016360 9.044129 6.719595 5.949644 6.509190 42 H 3.742939 3.332164 1.087908 2.176584 2.831166 43 H 4.104102 2.766774 1.092793 2.152398 3.492949 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432612 1.396429 0.000000 19 C 2.797872 2.392621 1.382701 0.000000 20 C 2.396595 2.725986 2.373648 1.368187 0.000000 21 C 3.539080 4.669608 4.969088 4.261245 2.989583 22 C 4.476009 5.641999 6.061636 5.468409 4.279974 23 C 6.408847 7.594020 8.192687 7.764813 6.644462 24 C 6.519506 7.596123 7.962498 7.366947 6.288544 25 C 7.823640 8.809516 9.055646 8.400657 7.402314 26 C 8.937694 9.958444 10.299147 9.716128 8.710666 27 C 10.163302 11.120220 11.369690 10.743321 9.795596 28 C 10.406200 11.262392 11.340498 10.619107 9.752796 29 C 9.473523 10.266904 10.229581 9.434730 8.609164 30 C 8.149352 9.000972 9.031771 8.254208 7.358795 31 C 11.765607 12.573209 12.589995 11.849632 11.036604 32 H 4.998254 5.238382 5.487066 5.389390 5.084823 33 H 4.298465 5.445288 6.348361 6.238601 5.235488 34 H 1.083651 2.129060 3.398415 3.879991 3.399133 35 H 3.396510 2.139392 1.089930 2.176044 3.379843 36 H 3.941332 4.851461 4.839192 3.893123 2.683740 37 H 7.265060 8.455515 9.133434 8.777388 7.672701 38 H 8.977454 10.066357 10.546075 10.052806 9.004610 39 H 11.041120 12.021346 12.331837 11.749450 10.791293 40 H 9.894614 10.590911 10.412835 9.552544 8.817872 41 H 7.491152 8.275775 8.192058 7.338466 6.480699 42 H 4.065618 5.019735 5.101892 4.180185 2.924777 43 H 4.458499 5.693381 6.158422 5.493586 4.178343 21 22 23 24 25 21 C 0.000000 22 C 1.382216 0.000000 23 C 3.789659 2.423053 0.000000 24 C 3.527182 2.222789 1.403543 0.000000 25 C 4.805391 3.604259 2.554203 1.470767 0.000000 26 C 6.022794 4.728348 3.019095 2.507102 1.400906 27 C 7.220976 5.985515 4.403750 3.775791 2.420455 28 C 7.414801 6.329722 5.216619 4.263463 2.792920 29 C 6.471139 5.547504 4.970245 3.755726 2.420902 30 C 5.105191 4.163577 3.795285 2.477413 1.401608 31 C 8.794656 7.743702 6.620968 5.693117 4.222596 32 H 6.597039 7.809194 9.853312 10.012240 11.356738 33 H 4.650662 5.280680 6.621984 7.226285 8.671582 34 H 3.871158 4.583458 6.218041 6.559865 7.927883 35 H 6.001859 7.050659 9.126700 8.863350 9.893342 36 H 1.085297 2.090256 4.458417 3.868476 4.926329 37 H 4.836131 3.486096 1.081722 2.238673 2.942570 38 H 6.206458 4.843945 2.713276 2.746491 2.167052 39 H 8.156377 6.874545 5.057718 4.652329 3.404219 40 H 6.952539 6.189783 5.916059 4.624014 3.405215 41 H 4.474653 3.774764 4.069526 2.667301 2.148976 42 H 2.696271 3.896521 6.103126 5.912499 7.107375 43 H 2.774747 3.498385 5.227474 5.401941 6.716470 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400795 0.000000 29 C 2.791492 2.428775 1.401482 0.000000 30 C 2.417373 2.790533 2.408791 1.384654 0.000000 31 C 3.715640 2.449688 1.429677 2.451556 3.715832 32 H 12.495583 13.745714 13.962552 12.959629 11.630333 33 H 9.524559 10.875760 11.432060 10.739858 9.370659 34 H 8.925866 10.206822 10.590844 9.772334 8.428692 35 H 11.131194 12.154707 12.072664 10.946621 9.804916 36 H 6.253648 7.325367 7.313204 6.220965 4.921845 37 H 2.885792 4.219181 5.267764 5.307470 4.318586 38 H 1.084541 2.129073 3.384752 3.875911 3.408256 39 H 2.147480 1.084367 2.157947 3.410700 3.874885 40 H 3.876004 3.410567 2.158422 1.084528 2.147525 41 H 3.396300 3.874615 3.395357 2.145872 1.084148 42 H 8.313279 9.463178 9.570191 8.548665 7.261366 43 H 7.728363 8.978150 9.333063 8.520556 7.195134 31 32 33 34 35 31 C 0.000000 32 H 15.322510 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976949 5.218693 3.846347 0.000000 35 H 13.277799 6.134450 7.332371 4.261876 0.000000 36 H 8.630438 6.780968 5.428361 4.509922 5.819157 37 H 6.599383 10.693891 7.232790 6.964318 10.051184 38 H 4.576853 12.497799 9.255625 8.835329 11.406466 39 H 2.671843 14.632230 11.594153 11.015840 13.117131 40 H 2.674209 13.300924 11.368298 10.294102 11.072053 41 H 4.594479 10.880477 8.940851 7.885374 8.953226 42 H 10.893367 4.585156 3.830330 4.538539 6.140828 43 H 10.707478 5.131687 2.760673 4.516373 7.241938 36 37 38 39 40 36 H 0.000000 37 H 5.536992 0.000000 38 H 6.609808 2.212511 0.000000 39 H 8.326936 4.660922 2.451283 0.000000 40 H 6.544371 6.333050 4.960387 4.305214 0.000000 41 H 4.111593 4.802834 4.302177 4.958979 2.478976 42 H 2.670465 7.078046 8.488106 10.397844 8.884576 43 H 3.317050 6.056970 7.692609 9.801960 9.050133 41 42 43 41 H 0.000000 42 H 6.518557 0.000000 43 H 6.678982 1.782867 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167008 0.0585118 0.0554096 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961556834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000005 -0.000008 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2847 1376. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001543 -0.000000616 0.000000477 2 9 -0.000001163 -0.000001262 0.000001151 3 9 -0.000000482 0.000000697 0.000000566 4 8 -0.000001922 -0.000001022 0.000000636 5 1 0.000001410 -0.000000331 0.000000135 6 7 -0.000001753 -0.000000523 0.000000523 7 7 -0.000000361 0.000000798 -0.000000671 8 7 -0.000002217 0.000000319 -0.000000696 9 7 0.000000609 0.000000088 -0.000000088 10 7 0.000001781 0.000000929 0.000001094 11 6 -0.000001666 0.000000225 -0.000000644 12 6 0.000000349 -0.000000934 -0.000001809 13 6 -0.000000212 0.000000187 -0.000001228 14 6 0.000000681 0.000000248 0.000000264 15 6 -0.000001927 0.000000646 -0.000001190 16 6 -0.000000751 -0.000000838 0.000000577 17 6 -0.000001939 -0.000002605 -0.000000203 18 6 -0.000002336 0.000000300 0.000000693 19 6 -0.000000523 -0.000000558 0.000000659 20 6 -0.000002335 -0.000001608 -0.000002255 21 6 -0.000000589 -0.000000232 0.000001109 22 6 -0.000000190 0.000000878 -0.000000738 23 6 0.000000395 0.000000488 0.000000632 24 6 0.000001848 0.000000125 -0.000000866 25 6 0.000000984 -0.000000116 0.000000933 26 6 0.000001701 -0.000000027 0.000000722 27 6 0.000001950 -0.000000356 0.000000785 28 6 0.000001340 0.000001007 0.000001124 29 6 0.000001259 0.000000932 -0.000000574 30 6 0.000000731 0.000001255 0.000000652 31 6 0.000002569 -0.000000023 -0.000001096 32 1 -0.000001966 0.000000004 -0.000000596 33 1 -0.000000234 0.000000549 -0.000000436 34 1 -0.000000397 -0.000000509 0.000000724 35 1 -0.000001704 -0.000001503 0.000000138 36 1 -0.000000249 -0.000000113 -0.000000645 37 1 0.000001574 0.000000446 0.000000406 38 1 0.000001905 0.000000846 0.000000807 39 1 0.000002385 0.000000691 0.000000409 40 1 0.000001003 0.000000281 -0.000000056 41 1 0.000000511 0.000000139 0.000000148 42 1 -0.000001147 0.000000078 -0.000000856 43 1 -0.000000461 0.000001016 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000001060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001512 RMS 0.000000352 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.88D-10 DEPred=-4.00D-10 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.60D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00069 0.00253 0.00336 0.00623 0.01072 Eigenvalues --- 0.01204 0.01516 0.01564 0.01727 0.01782 Eigenvalues --- 0.01799 0.01817 0.01874 0.02033 0.02074 Eigenvalues --- 0.02075 0.02137 0.02142 0.02144 0.02179 Eigenvalues --- 0.02181 0.02191 0.02209 0.02215 0.02225 Eigenvalues --- 0.02302 0.02418 0.02435 0.02486 0.02512 Eigenvalues --- 0.02559 0.03804 0.04199 0.04899 0.05351 Eigenvalues --- 0.05536 0.06315 0.06511 0.07119 0.07312 Eigenvalues --- 0.07666 0.08443 0.09394 0.11609 0.12725 Eigenvalues --- 0.15225 0.15711 0.15786 0.15919 0.15993 Eigenvalues --- 0.16002 0.16006 0.16014 0.16047 0.16105 Eigenvalues --- 0.16209 0.16575 0.19154 0.21108 0.22046 Eigenvalues --- 0.22584 0.23014 0.23279 0.23665 0.23876 Eigenvalues --- 0.23905 0.24264 0.24347 0.24786 0.25047 Eigenvalues --- 0.25115 0.25230 0.25377 0.25862 0.26583 Eigenvalues --- 0.27573 0.28431 0.32159 0.32979 0.34405 Eigenvalues --- 0.34469 0.34826 0.34967 0.35206 0.35325 Eigenvalues --- 0.35367 0.35395 0.35449 0.35534 0.35768 Eigenvalues --- 0.35841 0.35927 0.36294 0.36942 0.40036 Eigenvalues --- 0.40218 0.41140 0.41464 0.41857 0.42481 Eigenvalues --- 0.43338 0.44709 0.45114 0.45584 0.46365 Eigenvalues --- 0.46595 0.46763 0.46791 0.47556 0.48778 Eigenvalues --- 0.49340 0.50953 0.51754 0.52393 0.52814 Eigenvalues --- 0.54089 0.54431 0.55404 0.56485 0.57960 Eigenvalues --- 0.60186 0.65769 1.27259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.56466493D-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= 6.89321203D-04 Quartic linear search produced a step of -0.01163. Iteration 1 RMS(Cart)= 0.00004905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 -0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59033 0.00000 -0.00000 0.00000 0.00000 2.59033 R5 1.82630 -0.00000 -0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 -0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 -0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 -0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95473 0.00000 -0.00000 0.00001 0.00001 2.95474 R22 2.79062 -0.00000 -0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R24 2.63717 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 -0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 -0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 -0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 -0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 -0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 -0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 -0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 -0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 -0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 -0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 -0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 -0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 -0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11230 -0.00000 0.00000 -0.00000 -0.00000 2.11230 A7 2.25403 0.00000 -0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 -0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 -0.00000 0.00000 0.00000 1.95504 A16 1.87854 -0.00000 -0.00000 -0.00000 -0.00000 1.87853 A17 1.90934 0.00000 -0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00001 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 -0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 -0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 -0.00000 -0.00000 -0.00000 2.12649 A29 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 -0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 -0.00000 -0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 -0.00000 -0.00000 -0.00000 2.12711 A36 2.07415 -0.00000 0.00000 0.00000 0.00000 2.07415 A37 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 -0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 -0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14231 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 A45 2.01185 0.00000 -0.00000 0.00000 0.00000 2.01185 A46 1.96753 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 -0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 -0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 -0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 -0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 -0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 0.00000 -0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 -0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 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0.00001 0.00001 0.05734 D62 -3.13984 0.00000 -0.00000 0.00001 0.00001 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09159 -0.00000 0.00000 -0.00001 -0.00001 0.09158 D65 0.08997 0.00000 0.00000 -0.00001 -0.00001 0.08996 D66 -2.99363 -0.00000 0.00000 -0.00002 -0.00002 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04208 0.00000 0.00000 0.00001 0.00001 3.04209 D69 3.05815 0.00000 0.00000 0.00001 0.00001 3.05816 D70 -0.04294 0.00000 -0.00000 0.00001 0.00001 -0.04293 D71 0.08440 0.00000 -0.00000 0.00000 0.00000 0.08441 D72 -3.11566 -0.00000 -0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06735 0.00000 0.00000 0.00001 0.00001 -3.06734 D74 0.01577 -0.00000 -0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00001 0.00001 0.00433 D76 3.13584 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13039 0.00000 0.00000 0.00001 0.00001 -3.13038 D78 0.00114 -0.00000 -0.00000 0.00000 0.00000 0.00114 D79 -3.09001 -0.00000 0.00000 0.00006 0.00006 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-0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.305224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199665 5.353754 7.722905 2 9 0 -0.353514 7.414136 1.484371 3 9 0 2.963329 10.151441 4.811902 4 8 0 2.740259 5.924211 5.048011 5 1 0 1.794811 5.733460 4.986850 6 7 0 5.151509 6.093417 1.618915 7 7 0 4.904598 8.153379 2.518824 8 7 0 4.749091 7.200249 3.462768 9 7 0 1.888315 7.724061 8.746886 10 7 0 -0.113415 9.155281 15.937384 11 6 0 5.144307 7.439336 1.434987 12 6 0 4.894541 5.982185 2.908578 13 6 0 4.423724 7.547740 4.821991 14 6 0 2.926507 7.315722 5.137598 15 6 0 2.019890 8.094269 4.129285 16 6 0 1.196836 7.390925 3.244508 17 6 0 0.432062 8.102567 2.332736 18 6 0 0.409454 9.498756 2.320016 19 6 0 1.253635 10.187272 3.171584 20 6 0 2.052441 9.486096 4.033093 21 6 0 2.575589 7.839570 6.472954 22 6 0 2.212802 7.118824 7.595197 23 6 0 1.762071 5.501668 9.342434 24 6 0 1.641629 6.846398 9.726003 25 6 0 1.267527 7.319212 11.067515 26 6 0 1.062531 6.428586 12.129261 27 6 0 0.707212 6.896663 13.384001 28 6 0 0.552436 8.273071 13.593222 29 6 0 0.757165 9.172979 12.538516 30 6 0 1.111719 8.694497 11.288471 31 6 0 0.185242 8.759846 14.886355 32 1 0 5.327020 7.908279 0.477484 33 1 0 4.806075 5.068095 3.477513 34 1 0 1.175387 6.308211 3.204893 35 1 0 -0.315134 9.996498 1.675677 36 1 0 2.591977 8.917307 6.599777 37 1 0 1.604507 4.619033 9.947620 38 1 0 1.182142 5.359798 11.989212 39 1 0 0.550315 6.202928 14.202515 40 1 0 0.636978 10.238035 12.704088 41 1 0 1.271561 9.382208 10.465743 42 1 0 4.678268 8.595857 4.964124 43 1 0 5.011938 6.930179 5.505231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663473 5.437532 0.000000 4 O 2.787960 4.948823 4.239692 0.000000 5 H 2.791788 4.439295 4.573249 0.966436 0.000000 6 N 6.820497 5.662834 5.608107 4.195410 4.768646 7 N 6.499002 5.409650 3.608183 4.006288 4.649510 8 N 5.296969 5.476895 3.703869 2.859489 3.633465 9 N 2.600736 7.606968 4.746781 4.200826 4.255479 10 N 9.342355 14.559492 11.585984 11.711605 11.630321 11 C 7.249723 5.498101 4.849302 4.596629 5.171544 12 C 5.552930 5.623250 4.973421 3.036687 3.740241 13 C 4.263252 5.829199 2.985316 2.349678 3.198434 14 C 3.325872 4.910631 2.854599 1.406776 1.951158 15 C 4.522924 3.618176 2.363896 2.464172 2.521804 16 C 5.021132 2.345679 3.632860 2.790346 2.478008 17 C 6.303516 1.345655 4.092856 4.176809 3.809735 18 C 7.041101 2.371932 3.627364 5.064779 4.817538 19 C 6.706145 3.622140 2.369595 4.889245 4.839887 20 C 5.541899 4.071563 1.370746 3.766986 3.880504 21 C 2.807663 5.800569 2.873010 2.392944 2.693292 22 C 1.769733 6.634409 4.184112 2.862424 2.982855 23 C 1.684114 8.359569 6.602207 4.424642 4.361870 24 C 2.559647 8.498672 6.067833 4.892957 4.870489 25 C 3.989777 9.719745 7.073187 6.352118 6.306118 26 C 4.675929 10.783792 8.427124 7.294742 7.213422 27 C 6.054419 11.958014 9.442697 8.635257 8.546815 28 C 6.759911 12.173035 9.297971 9.128217 9.058850 29 C 6.313271 11.248167 8.094758 8.402072 8.362695 30 C 5.005742 9.995329 6.891814 7.019257 6.996055 31 C 8.183787 13.480147 10.542718 10.552817 10.476160 32 H 8.294701 5.790205 5.422728 5.614052 6.127048 33 H 4.989823 6.008152 5.569266 2.732580 3.433442 34 H 4.729965 2.553587 4.533171 2.448136 1.972156 35 H 8.027967 2.589722 4.539629 6.106684 5.795622 36 H 3.756891 6.091208 2.203971 3.374698 3.657033 37 H 2.417309 9.125406 7.670042 5.196113 5.087966 38 H 4.385973 10.813428 8.811711 7.136285 7.039038 39 H 6.739940 12.807620 10.468859 9.416925 9.311157 40 H 7.149151 11.611956 8.228366 9.035949 9.010412 41 H 4.961146 9.336981 5.951447 6.592923 6.603440 42 H 4.926010 6.230888 2.320351 3.301606 4.063023 43 H 3.913065 6.722322 3.879953 2.526173 3.471421 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187878 1.350433 0.000000 9 N 8.007210 6.933328 6.031610 0.000000 10 N 15.559980 14.361129 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079724 8.009146 15.521199 12 C 1.319711 2.205922 1.346091 6.793921 14.314256 13 C 3.592273 2.429530 1.440174 4.675916 12.112877 14 C 4.338871 3.387107 2.477943 3.777769 11.369277 15 C 4.484686 3.304334 2.948230 4.634285 12.046075 16 C 4.468279 3.854277 3.564058 5.555653 12.881723 17 C 5.178746 4.476694 4.552789 6.588267 13.656215 18 C 5.880048 4.696369 5.041970 6.829438 13.631730 19 C 5.862069 4.229934 4.607093 6.128149 12.880197 20 C 5.190641 3.493414 3.580822 5.035032 12.104235 21 C 5.765945 4.599773 3.767501 2.378330 9.926594 22 C 6.738206 5.838291 4.849368 1.340891 8.896657 23 C 8.455247 7.966725 6.810135 2.304267 7.769150 24 C 8.866292 8.018641 7.000689 1.337840 6.855098 25 C 10.289021 9.327607 8.364666 2.436104 5.384586 26 C 11.282706 10.492707 9.449566 3.714920 4.829028 27 C 12.602152 11.715352 10.717267 4.856174 3.506358 28 C 13.011011 11.899493 11.017666 5.056972 2.591668 29 C 12.166826 10.891970 10.109221 4.213707 3.508636 30 C 10.797493 9.570029 8.758133 2.829223 4.829665 31 C 14.415222 13.251262 12.399976 6.454951 1.161992 32 H 2.151137 2.098947 3.122055 8.957769 16.436600 33 H 2.150581 3.232302 2.132967 6.582839 14.005529 34 H 4.286142 4.216912 3.692369 5.764250 13.110421 35 H 6.717250 5.599427 6.054674 7.747332 14.287919 36 H 6.271726 4.752471 4.176393 2.555201 9.724539 37 H 9.171824 8.863928 7.655350 3.341184 7.707534 38 H 11.128214 10.552205 9.423939 4.074444 5.627808 39 H 13.398880 12.620328 11.574392 5.819620 3.488079 40 H 12.666488 11.238237 10.561232 4.852356 3.491368 41 H 10.204730 8.823974 8.117624 2.466639 5.648761 42 H 4.204353 2.495297 2.051050 4.780497 11.986893 43 H 3.977827 3.228989 2.076941 4.571170 11.834278 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516700 0.000000 14 C 4.317783 3.258836 1.547611 0.000000 15 C 4.177340 3.770231 2.560655 1.563581 0.000000 16 C 4.342722 3.971199 3.595253 2.565386 1.398192 17 C 4.842632 4.974066 4.736834 3.835184 2.397677 18 C 5.238637 5.729632 5.116708 4.363481 2.799918 19 C 5.069936 5.568493 4.443020 3.861283 2.425902 20 C 4.527584 4.649673 3.162683 2.587363 1.395527 21 C 5.669181 4.640279 2.495285 1.476731 2.422077 22 C 6.829688 5.517977 3.572509 2.566697 3.605725 23 C 8.815997 7.172013 5.630739 4.725182 5.827947 24 C 9.020049 7.602998 5.681661 4.787968 5.746609 25 C 10.384097 9.028352 7.001456 6.157609 7.021809 26 C 11.491301 9.995227 8.120734 7.290045 8.227432 27 C 12.757791 11.318325 9.356516 8.550090 9.423754 28 C 13.023175 11.758556 9.614961 8.834608 9.578700 29 C 12.064033 10.956037 8.696541 7.932782 8.571654 30 C 10.720464 9.585874 7.355257 6.559551 7.241477 31 C 14.397061 13.166626 10.987509 10.229285 10.932679 32 H 1.081713 3.131628 4.452041 5.275438 4.930249 33 H 3.147872 1.080312 2.846482 3.367564 4.164777 34 H 4.490472 3.745157 3.834467 2.795864 2.181213 35 H 6.033449 6.691447 6.192938 5.447908 3.884714 36 H 5.947592 5.248018 2.896815 2.194299 2.666084 37 H 9.641017 7.888638 6.541971 5.670637 6.789906 38 H 11.463634 9.829912 8.164803 7.335738 8.364066 39 H 13.625096 12.102646 10.237483 9.437018 10.354070 40 H 12.455576 11.497439 9.149021 8.428144 8.946251 41 H 10.016360 9.044163 6.719624 5.949650 6.509184 42 H 3.742932 3.332164 1.087907 2.176580 2.831169 43 H 4.104102 2.766782 1.092792 2.152399 3.492948 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396430 0.000000 19 C 2.797874 2.392623 1.382701 0.000000 20 C 2.396595 2.725986 2.373647 1.368187 0.000000 21 C 3.539082 4.669613 4.969098 4.261257 2.989591 22 C 4.476016 5.642011 6.061656 5.468430 4.279986 23 C 6.408860 7.594042 8.192718 7.764842 6.644478 24 C 6.519519 7.596145 7.962531 7.366979 6.288561 25 C 7.823655 8.809542 9.055686 8.400696 7.402336 26 C 8.937727 9.958494 10.299210 9.716183 8.710696 27 C 10.163333 11.120268 11.369754 10.743376 9.795626 28 C 10.406215 11.262420 11.340543 10.619152 9.752821 29 C 9.473521 10.266909 10.229602 9.434759 8.609181 30 C 8.149349 9.000973 9.031788 8.254234 7.358811 31 C 11.765622 12.573237 12.590041 11.849678 11.036629 32 H 4.998249 5.238351 5.486984 5.389290 5.084754 33 H 4.298423 5.445230 6.348294 6.238541 5.235447 34 H 1.083651 2.129061 3.398417 3.879993 3.399132 35 H 3.396512 2.139393 1.089930 2.176044 3.379842 36 H 3.941331 4.851462 4.839199 3.893132 2.683746 37 H 7.265073 8.455537 9.133465 8.777417 7.672717 38 H 8.977502 10.066426 10.546154 10.052869 9.004643 39 H 11.041161 12.021409 12.331914 11.749515 10.791327 40 H 9.894601 10.590900 10.412840 9.552564 8.817885 41 H 7.491130 8.275751 8.192050 7.338475 6.480707 42 H 4.065624 5.019741 5.101892 4.180180 2.924775 43 H 4.458493 5.693372 6.158412 5.493578 4.178340 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789658 2.423054 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019096 2.507104 1.400907 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471142 5.547507 4.970242 3.755727 2.420902 30 C 5.105195 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743703 6.620965 5.693116 4.222594 32 H 6.597026 7.809189 9.853323 10.012232 11.356727 33 H 4.650679 5.280709 6.622027 7.226321 8.671620 34 H 3.871156 4.583459 6.218048 6.559871 7.927891 35 H 6.001874 7.050687 9.126743 8.863396 9.893397 36 H 1.085297 2.090257 4.458418 3.868476 4.926333 37 H 4.836131 3.486097 1.081722 2.238672 2.942565 38 H 6.206453 4.843945 2.713278 2.746493 2.167053 39 H 8.156374 6.874546 5.057718 4.652330 3.404218 40 H 6.952544 6.189787 5.916056 4.624014 3.405215 41 H 4.474660 3.774768 4.069522 2.667301 2.148976 42 H 2.696256 3.896498 6.103098 5.912468 7.107346 43 H 2.774757 3.498387 5.227467 5.401937 6.716470 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409461 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449688 1.429676 2.451555 3.715831 32 H 12.495569 13.745696 13.962532 12.959611 11.630320 33 H 9.524590 10.875792 11.432099 10.739904 9.370706 34 H 8.925893 10.206846 10.590851 9.772325 8.428681 35 H 11.131279 12.154794 12.072728 10.946656 9.804944 36 H 6.253648 7.325369 7.313210 6.220974 4.921855 37 H 2.885789 4.219177 5.267758 5.307463 4.318580 38 H 1.084541 2.129073 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876005 3.410569 2.158422 1.084528 2.147524 41 H 3.396301 3.874616 3.395357 2.145872 1.084148 42 H 8.313230 9.463132 9.570163 8.548657 7.261361 43 H 7.728336 8.978129 9.333066 8.520584 7.195165 31 32 33 34 35 31 C 0.000000 32 H 15.322487 0.000000 33 H 12.850790 4.163917 0.000000 34 H 11.976955 5.218719 3.846311 0.000000 35 H 13.277865 6.134348 7.332295 4.261879 0.000000 36 H 8.630442 6.780934 5.428370 4.509917 5.819168 37 H 6.599375 10.693910 7.232840 6.964326 10.051229 38 H 4.576852 12.497785 9.255647 8.835372 11.406570 39 H 2.671843 14.632211 11.594180 11.015875 13.117235 40 H 2.674210 13.300906 11.368348 10.294081 11.072069 41 H 4.594478 10.880466 8.940902 7.885345 8.953224 42 H 10.893339 4.585147 3.830333 4.538545 6.140825 43 H 10.707482 5.131685 2.760685 4.516362 7.241926 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212515 0.000000 39 H 8.326935 4.660920 2.451282 0.000000 40 H 6.544383 6.333041 4.960388 4.305215 0.000000 41 H 4.111608 4.802826 4.302178 4.958979 2.478976 42 H 2.670450 7.078020 8.488040 10.397787 8.884583 43 H 3.317065 6.056963 7.692558 9.801924 9.050178 41 42 43 41 H 0.000000 42 H 6.518575 0.000000 43 H 6.679038 1.782867 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5966390374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000041 0.000021 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3007 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2442 2008. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000000160 0.000000566 2 9 -0.000001417 -0.000001461 0.000000793 3 9 -0.000000994 0.000000027 -0.000000270 4 8 -0.000000896 -0.000000918 -0.000000018 5 1 0.000000691 -0.000000298 0.000000229 6 7 -0.000001113 -0.000000346 -0.000000718 7 7 -0.000002149 -0.000000268 -0.000001114 8 7 -0.000000201 -0.000000099 -0.000000175 9 7 0.000000443 0.000000111 -0.000000416 10 7 0.000001938 0.000000807 0.000000775 11 6 -0.000000676 0.000000483 -0.000000730 12 6 -0.000001424 0.000000246 -0.000001008 13 6 -0.000000743 0.000000397 -0.000000706 14 6 -0.000000140 0.000000841 0.000000376 15 6 -0.000001093 -0.000000434 -0.000000230 16 6 -0.000000638 -0.000000376 0.000000408 17 6 -0.000001602 -0.000001472 -0.000000141 18 6 -0.000001871 -0.000000775 0.000000413 19 6 -0.000001224 -0.000000466 0.000000390 20 6 -0.000001606 -0.000000771 -0.000000911 21 6 -0.000000092 -0.000000479 -0.000000148 22 6 0.000000543 0.000000514 0.000000434 23 6 0.000001587 0.000000519 0.000000066 24 6 0.000000727 0.000000104 0.000000411 25 6 0.000001162 0.000000324 0.000000452 26 6 0.000001862 0.000000209 0.000000038 27 6 0.000001814 0.000000539 0.000000964 28 6 0.000001591 0.000000522 0.000000500 29 6 0.000001120 0.000000782 0.000000177 30 6 0.000000996 0.000000263 0.000000109 31 6 0.000002192 0.000000349 -0.000000233 32 1 -0.000001860 -0.000000143 -0.000000890 33 1 -0.000000349 0.000000349 -0.000000166 34 1 -0.000000720 -0.000000697 0.000000728 35 1 -0.000002036 -0.000001485 0.000000299 36 1 -0.000000425 0.000000086 -0.000000415 37 1 0.000001622 0.000000251 0.000000502 38 1 0.000001892 0.000000576 0.000000655 39 1 0.000002358 0.000000650 0.000000492 40 1 0.000000979 0.000000298 0.000000002 41 1 0.000000514 0.000000256 0.000000039 42 1 -0.000000708 0.000000329 -0.000000931 43 1 -0.000000367 0.000000817 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000757 RMS 0.000000163 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -5.23D-11 DEPred=-9.31D-11 R= 5.62D-01 Trust test= 5.62D-01 RLast= 1.69D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00260 0.00362 0.00620 0.00991 Eigenvalues --- 0.01187 0.01502 0.01548 0.01722 0.01797 Eigenvalues --- 0.01816 0.01857 0.01868 0.02034 0.02074 Eigenvalues --- 0.02076 0.02138 0.02142 0.02169 0.02179 Eigenvalues --- 0.02181 0.02190 0.02209 0.02215 0.02227 Eigenvalues --- 0.02302 0.02424 0.02437 0.02494 0.02519 Eigenvalues --- 0.02576 0.03638 0.04274 0.04943 0.05419 Eigenvalues --- 0.05530 0.06305 0.06516 0.07169 0.07330 Eigenvalues --- 0.07694 0.08442 0.09384 0.11723 0.12792 Eigenvalues --- 0.15245 0.15711 0.15836 0.15919 0.15995 Eigenvalues --- 0.16002 0.16006 0.16017 0.16040 0.16108 Eigenvalues --- 0.16216 0.16482 0.19050 0.21094 0.22048 Eigenvalues --- 0.22577 0.23014 0.23436 0.23670 0.23803 Eigenvalues --- 0.23932 0.24206 0.24289 0.24756 0.25019 Eigenvalues --- 0.25154 0.25169 0.25375 0.25853 0.26424 Eigenvalues --- 0.27562 0.28419 0.32274 0.33049 0.34397 Eigenvalues --- 0.34600 0.34788 0.34970 0.35204 0.35324 Eigenvalues --- 0.35370 0.35416 0.35449 0.35535 0.35751 Eigenvalues --- 0.35829 0.35923 0.36194 0.36804 0.39998 Eigenvalues --- 0.40181 0.41032 0.41188 0.41824 0.42482 Eigenvalues --- 0.43354 0.44557 0.44891 0.45592 0.45888 Eigenvalues --- 0.46532 0.46589 0.46831 0.47161 0.48580 Eigenvalues --- 0.49348 0.51047 0.51646 0.52355 0.52414 Eigenvalues --- 0.54112 0.54461 0.55027 0.56097 0.57562 Eigenvalues --- 0.60241 0.66058 1.27068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.82179003D-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: 0.47696 0.52304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 -0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59033 0.00000 -0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 -0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 -0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 0.00000 2.52815 R15 2.19585 0.00000 -0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 -0.00000 0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 -0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 -0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 -0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 -0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 -0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 -0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 -0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 -0.00000 1.91606 A6 2.11230 0.00000 0.00000 -0.00000 -0.00000 2.11230 A7 2.25404 -0.00000 -0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 -0.00000 0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 0.00000 1.92527 A13 2.21669 0.00000 -0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 -0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 0.00000 1.87854 A17 1.90935 0.00000 -0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 0.00000 1.92213 A19 1.88443 -0.00000 -0.00000 -0.00000 -0.00000 1.88442 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 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2.10890 0.00000 -0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09966 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 -0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 -0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 -0.00000 0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 -0.00000 -0.00001 0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00001 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-0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D97 3.13920 0.00000 0.00000 -0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 -0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.341274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199675 5.353762 7.722899 2 9 0 -0.353526 7.414127 1.484381 3 9 0 2.963314 10.151454 4.811897 4 8 0 2.740273 5.924223 5.048010 5 1 0 1.794827 5.733464 4.986843 6 7 0 5.151524 6.093389 1.618936 7 7 0 4.904598 8.153366 2.518808 8 7 0 4.749094 7.200251 3.462769 9 7 0 1.888314 7.724065 8.746883 10 7 0 -0.113419 9.155267 15.937383 11 6 0 5.144319 7.439305 1.434986 12 6 0 4.894549 5.982179 2.908600 13 6 0 4.423724 7.547765 4.821985 14 6 0 2.926510 7.315737 5.137596 15 6 0 2.019884 8.094276 4.129285 16 6 0 1.196831 7.390927 3.244512 17 6 0 0.432049 8.102563 2.332741 18 6 0 0.409434 9.498753 2.320021 19 6 0 1.253615 10.187275 3.171584 20 6 0 2.052428 9.486104 4.033090 21 6 0 2.575589 7.839581 6.472953 22 6 0 2.212806 7.118832 7.595194 23 6 0 1.762085 5.501671 9.342429 24 6 0 1.641633 6.846400 9.725999 25 6 0 1.267529 7.319210 11.067513 26 6 0 1.062502 6.428580 12.129248 27 6 0 0.707181 6.896654 13.383989 28 6 0 0.552436 8.273064 13.593221 29 6 0 0.757195 9.172977 12.538524 30 6 0 1.111750 8.694497 11.288479 31 6 0 0.185241 8.759835 14.886354 32 1 0 5.327034 7.908233 0.477476 33 1 0 4.806084 5.068098 3.477551 34 1 0 1.175387 6.308213 3.204900 35 1 0 -0.315160 9.996489 1.675683 36 1 0 2.591971 8.917318 6.599776 37 1 0 1.604531 4.619034 9.947614 38 1 0 1.182087 5.359790 11.989191 39 1 0 0.550260 6.202915 14.202495 40 1 0 0.637031 10.238033 12.704104 41 1 0 1.271616 9.382211 10.465759 42 1 0 4.678257 8.595886 4.964099 43 1 0 5.011943 6.930223 5.505237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663473 5.437532 0.000000 4 O 2.787957 4.948823 4.239691 0.000000 5 H 2.791788 4.439289 4.573249 0.966436 0.000000 6 N 6.820471 5.662865 5.608133 4.195390 4.768622 7 N 6.498996 5.409656 3.608212 4.006275 4.649494 8 N 5.296958 5.476905 3.703884 2.859476 3.633450 9 N 2.600736 7.606960 4.746784 4.200825 4.255483 10 N 9.342355 14.559481 11.585988 11.711604 11.630326 11 C 7.249708 5.498125 4.849336 4.596613 5.171526 12 C 5.552902 5.623270 4.973436 3.036666 3.740217 13 C 4.263255 5.829200 2.985313 2.349677 3.198432 14 C 3.325872 4.910631 2.854598 1.406777 1.951158 15 C 4.522920 3.618176 2.363895 2.464172 2.521803 16 C 5.021124 2.345679 3.632859 2.790347 2.478003 17 C 6.303508 1.345655 4.092856 4.176810 3.809730 18 C 7.041094 2.371933 3.627364 5.064780 4.817535 19 C 6.706142 3.622141 2.369595 4.889246 4.839886 20 C 5.541897 4.071562 1.370746 3.766987 3.880503 21 C 2.807663 5.800567 2.873011 2.392944 2.693295 22 C 1.769733 6.634403 4.184113 2.862423 2.982859 23 C 1.684114 8.359558 6.602208 4.424639 4.361872 24 C 2.559647 8.498662 6.067835 4.892955 4.870493 25 C 3.989778 9.719735 7.073191 6.352116 6.306123 26 C 4.675929 10.783767 8.427129 7.294740 7.213421 27 C 6.054419 11.957991 9.442702 8.635255 8.546815 28 C 6.759912 12.173025 9.297975 9.128215 9.058855 29 C 6.313272 11.248170 8.094761 8.402072 8.362704 30 C 5.005742 9.995335 6.891816 7.019256 6.996065 31 C 8.183787 13.480137 10.542722 10.552815 10.476164 32 H 8.294688 5.790230 5.422769 5.614036 6.127030 33 H 4.989784 6.008174 5.569272 2.732557 3.433415 34 H 4.729953 2.553587 4.533170 2.448136 1.972147 35 H 8.027959 2.589722 4.539630 6.106685 5.795619 36 H 3.756891 6.091207 2.203974 3.374698 3.657037 37 H 2.417308 9.125395 7.670043 5.196109 5.087968 38 H 4.385975 10.813392 8.811718 7.136282 7.039032 39 H 6.739941 12.807587 10.468865 9.416922 9.311154 40 H 7.149152 11.611970 8.228367 9.035949 9.010425 41 H 4.961147 9.337001 5.951448 6.592923 6.603456 42 H 4.926024 6.230878 2.320342 3.301607 4.063022 43 H 3.913068 6.722329 3.879940 2.526179 3.471426 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187878 1.350433 0.000000 9 N 8.007201 6.933339 6.031609 0.000000 10 N 15.559970 14.361144 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079724 8.009151 15.521207 12 C 1.319711 2.205922 1.346091 6.793906 14.314238 13 C 3.592273 2.429530 1.440174 4.675918 12.112878 14 C 4.338870 3.387109 2.477942 3.777769 11.369276 15 C 4.484704 3.304346 2.948239 4.634283 12.046073 16 C 4.468299 3.854282 3.564065 5.555647 12.881717 17 C 5.178778 4.476705 4.552802 6.588261 13.656208 18 C 5.880089 4.696390 5.041987 6.829433 13.631725 19 C 5.862108 4.229962 4.607111 6.128148 12.880196 20 C 5.190670 3.493438 3.580837 5.035033 12.104237 21 C 5.765943 4.599783 3.767502 2.378329 9.926593 22 C 6.738194 5.838296 4.849364 1.340891 8.896657 23 C 8.455221 7.966722 6.810125 2.304266 7.769151 24 C 8.866275 8.018647 7.000685 1.337840 6.855098 25 C 10.289007 9.327617 8.364663 2.436104 5.384586 26 C 11.282691 10.492719 9.449566 3.714921 4.829027 27 C 12.602138 11.715365 10.717268 4.856175 3.506357 28 C 13.010999 11.899507 11.017664 5.056971 2.591668 29 C 12.166815 10.891982 10.109216 4.213706 3.508636 30 C 10.797481 9.570039 8.758127 2.829222 4.829665 31 C 14.415210 13.251277 12.399975 6.454950 1.161992 32 H 2.151138 2.098947 3.122054 8.957779 16.436616 33 H 2.150581 3.232301 2.132966 6.582811 14.005495 34 H 4.286152 4.216909 3.692372 5.764242 13.110411 35 H 6.717294 5.599449 6.054691 7.747327 14.287912 36 H 6.271735 4.752490 4.176400 2.555201 9.724539 37 H 9.171791 8.863921 7.655337 3.341184 7.707536 38 H 11.128198 10.552218 9.423944 4.074447 5.627806 39 H 13.398865 12.620343 11.574395 5.819621 3.488078 40 H 12.666478 11.238248 10.561225 4.852354 3.491368 41 H 10.204720 8.823981 8.117615 2.466637 5.648761 42 H 4.204354 2.495296 2.051051 4.780514 11.986911 43 H 3.977827 3.228988 2.076941 4.571161 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464503 2.516700 0.000000 14 C 4.317785 3.258831 1.547610 0.000000 15 C 4.177359 3.770242 2.560655 1.563581 0.000000 16 C 4.342739 3.971212 3.595254 2.565386 1.398191 17 C 4.842661 4.974087 4.736834 3.835184 2.397677 18 C 5.238678 5.729658 5.116708 4.363480 2.799918 19 C 5.069979 5.568518 4.443019 3.861283 2.425902 20 C 4.527617 4.649690 3.162682 2.587363 1.395527 21 C 5.669189 4.640272 2.495286 1.476731 2.422077 22 C 6.829688 5.517961 3.572511 2.566697 3.605723 23 C 8.815984 7.171985 5.630740 4.725181 5.827944 24 C 9.020047 7.602978 5.681664 4.787967 5.746606 25 C 10.384098 9.028332 7.001459 6.157609 7.021807 26 C 11.491303 9.995209 8.120744 7.290046 8.227426 27 C 12.757795 11.318307 9.356524 8.550090 9.423748 28 C 13.023180 11.758538 9.614963 8.834608 9.578698 29 C 12.064039 10.956018 8.696535 7.932780 8.571656 30 C 10.720468 9.585854 7.355250 6.559550 7.241480 31 C 14.397068 13.166607 10.987510 10.229284 10.932677 32 H 1.081713 3.131628 4.452040 5.275442 4.930270 33 H 3.147872 1.080312 2.846481 3.367555 4.164784 34 H 4.490477 3.745164 3.834468 2.795863 2.181212 35 H 6.033492 6.691474 6.192937 5.447907 3.884714 36 H 5.947610 5.248017 2.896814 2.194299 2.666085 37 H 9.640999 7.888605 6.541971 5.670635 6.789903 38 H 11.463634 9.829897 8.164820 7.335741 8.364057 39 H 13.625099 12.102629 10.237496 9.437019 10.354062 40 H 12.455583 11.497419 9.149010 8.428142 8.946256 41 H 10.016365 9.044142 6.719610 5.949648 6.509192 42 H 3.742931 3.332165 1.087907 2.176581 2.831162 43 H 4.104100 2.766784 1.092792 2.152397 3.492948 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392624 1.382702 0.000000 20 C 2.396595 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669612 4.969097 4.261257 2.989593 22 C 4.476011 5.642006 6.061652 5.468429 4.279987 23 C 6.408852 7.594034 8.192712 7.764840 6.644477 24 C 6.519512 7.596137 7.962525 7.366978 6.288562 25 C 7.823649 8.809535 9.055680 8.400695 7.402338 26 C 8.937712 9.958475 10.299194 9.716175 8.710694 27 C 10.163319 11.120251 11.369739 10.743369 9.795624 28 C 10.406209 11.262414 11.340538 10.619151 9.752822 29 C 9.473523 10.266913 10.229608 9.434765 8.609186 30 C 8.149352 9.000979 9.031795 8.254241 7.358817 31 C 11.765616 12.573230 12.590035 11.849677 11.036630 32 H 4.998266 5.238382 5.487032 5.389341 5.084792 33 H 4.298435 5.445250 6.348315 6.238559 5.235458 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396512 2.139393 1.089930 2.176045 3.379841 36 H 3.941330 4.851461 4.839198 3.893133 2.683748 37 H 7.265066 8.455529 9.133460 8.777415 7.672716 38 H 8.977480 10.066399 10.546130 10.052856 9.004638 39 H 11.041142 12.021385 12.331892 11.749503 10.791322 40 H 9.894608 10.590912 10.412854 9.552575 8.817893 41 H 7.491142 8.275769 8.192068 7.338490 6.480717 42 H 4.065616 5.019731 5.101879 4.180168 2.924764 43 H 4.458498 5.693377 6.158412 5.493574 4.178334 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728350 3.019096 2.507104 1.400906 27 C 7.220975 5.985517 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795284 2.477414 1.401609 31 C 8.794655 7.743702 6.620965 5.693116 4.222594 32 H 6.597037 7.809192 9.853313 10.012235 11.356734 33 H 4.650662 5.280681 6.621986 7.226287 8.671586 34 H 3.871153 4.583452 6.218037 6.559861 7.927881 35 H 6.001872 7.050683 9.126736 8.863390 9.893391 36 H 1.085297 2.090257 4.458418 3.868477 4.926334 37 H 4.836130 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843947 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652331 3.404218 40 H 6.952541 6.189785 5.916057 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667301 2.148976 42 H 2.696266 3.896512 6.103114 5.912486 7.107365 43 H 2.774748 3.498380 5.227463 5.401930 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495575 13.745705 13.962544 12.959625 11.630331 33 H 9.524557 10.875759 11.432065 10.739868 9.370670 34 H 8.925874 10.206828 10.590841 9.772323 8.428681 35 H 11.131259 12.154776 12.072722 10.946663 9.804953 36 H 6.253651 7.325371 7.313210 6.220972 4.921853 37 H 2.885790 4.219178 5.267760 5.307466 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876005 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313258 9.463159 9.570181 8.548665 7.261369 43 H 7.728341 8.978130 9.333054 8.520560 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322501 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976945 5.218724 3.846321 0.000000 35 H 13.277859 6.134400 7.332319 4.261879 0.000000 36 H 8.630442 6.780957 5.428359 4.509914 5.819167 37 H 6.599377 10.693894 7.232794 6.964315 10.051222 38 H 4.576851 12.497789 9.255617 8.835345 11.406541 39 H 2.671842 14.632219 11.594148 11.015851 13.117209 40 H 2.674210 13.300922 11.368312 10.294086 11.072086 41 H 4.594478 10.880479 8.940866 7.885354 8.953246 42 H 10.893357 4.585146 3.830334 4.538539 6.140812 43 H 10.707469 5.131683 2.760688 4.516372 7.241926 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326938 4.660921 2.451281 0.000000 40 H 6.544379 6.333044 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478976 42 H 2.670458 7.078034 8.488077 10.397819 8.884584 43 H 3.317051 6.056960 7.692575 9.801933 9.050146 41 42 43 41 H 0.000000 42 H 6.518571 0.000000 43 H 6.679002 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167020 0.0585117 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962919918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000016 -0.000009 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 0.000000039 0.000000601 2 9 -0.000001423 -0.000001378 0.000000772 3 9 -0.000001076 -0.000000013 -0.000000405 4 8 -0.000000472 -0.000000343 0.000000174 5 1 0.000000183 -0.000000338 0.000000267 6 7 -0.000001096 0.000000031 -0.000000834 7 7 -0.000001118 -0.000000293 -0.000000906 8 7 -0.000001060 0.000000089 -0.000000277 9 7 0.000000536 0.000000143 -0.000000086 10 7 0.000002072 0.000000728 0.000000547 11 6 -0.000001395 0.000000264 -0.000001095 12 6 -0.000000728 0.000000233 -0.000000570 13 6 -0.000000661 0.000000194 -0.000000602 14 6 -0.000000352 0.000000157 0.000000304 15 6 -0.000000949 -0.000000321 -0.000000264 16 6 -0.000000841 -0.000000558 0.000000298 17 6 -0.000001530 -0.000001167 0.000000126 18 6 -0.000001765 -0.000001145 0.000000247 19 6 -0.000001492 -0.000000523 0.000000073 20 6 -0.000001398 -0.000000666 -0.000000399 21 6 -0.000000110 -0.000000285 -0.000000378 22 6 0.000000261 0.000000295 0.000000126 23 6 0.000001146 0.000000384 0.000000137 24 6 0.000000903 0.000000128 0.000000499 25 6 0.000001219 0.000000346 0.000000345 26 6 0.000001805 0.000000371 0.000000183 27 6 0.000001910 0.000000625 0.000000715 28 6 0.000001677 0.000000464 0.000000372 29 6 0.000001117 0.000000573 0.000000204 30 6 0.000000968 0.000000221 0.000000082 31 6 0.000001937 0.000000521 0.000000189 32 1 -0.000001853 -0.000000132 -0.000000939 33 1 -0.000000363 0.000000267 -0.000000270 34 1 -0.000000756 -0.000000744 0.000000573 35 1 -0.000002059 -0.000001383 0.000000315 36 1 -0.000000401 0.000000122 -0.000000349 37 1 0.000001592 0.000000277 0.000000521 38 1 0.000001935 0.000000493 0.000000600 39 1 0.000002360 0.000000622 0.000000587 40 1 0.000000943 0.000000374 0.000000040 41 1 0.000000515 0.000000274 -0.000000001 42 1 -0.000000791 0.000000374 -0.000000880 43 1 -0.000000157 0.000000678 -0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000086 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 DE= -4.59D-11 DEPred=-4.34D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.15D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00258 0.00375 0.00597 0.00807 Eigenvalues --- 0.01185 0.01500 0.01560 0.01717 0.01798 Eigenvalues --- 0.01816 0.01869 0.01922 0.02034 0.02074 Eigenvalues --- 0.02076 0.02138 0.02142 0.02171 0.02172 Eigenvalues --- 0.02180 0.02185 0.02210 0.02216 0.02225 Eigenvalues --- 0.02302 0.02421 0.02434 0.02491 0.02525 Eigenvalues --- 0.02581 0.04084 0.04274 0.04931 0.05434 Eigenvalues --- 0.05521 0.06328 0.06534 0.07110 0.07340 Eigenvalues --- 0.07694 0.08441 0.09449 0.11633 0.12705 Eigenvalues --- 0.15029 0.15714 0.15901 0.15931 0.15967 Eigenvalues --- 0.15999 0.16004 0.16006 0.16054 0.16098 Eigenvalues --- 0.16243 0.16376 0.18753 0.21250 0.22037 Eigenvalues --- 0.22613 0.23006 0.23360 0.23638 0.23757 Eigenvalues --- 0.23889 0.24199 0.24502 0.24761 0.25022 Eigenvalues --- 0.25094 0.25158 0.25446 0.25842 0.26277 Eigenvalues --- 0.27614 0.28527 0.32432 0.33210 0.34366 Eigenvalues --- 0.34770 0.34803 0.34972 0.35207 0.35323 Eigenvalues --- 0.35370 0.35390 0.35450 0.35536 0.35792 Eigenvalues --- 0.35855 0.35930 0.36749 0.36877 0.40023 Eigenvalues --- 0.40580 0.40763 0.41175 0.41871 0.42474 Eigenvalues --- 0.43154 0.44130 0.44819 0.45600 0.46004 Eigenvalues --- 0.46539 0.46619 0.46835 0.47078 0.48831 Eigenvalues --- 0.49387 0.51385 0.51781 0.52397 0.52575 Eigenvalues --- 0.54227 0.54645 0.54872 0.55961 0.57390 Eigenvalues --- 0.60332 0.67397 1.26883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.29669356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51874 0.48126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34431 0.00000 -0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 -0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 -0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 -0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 -0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 -0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 -0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 -0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 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D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 -0.00000 0.00000 0.00000 3.14106 D97 3.13920 0.00000 -0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.072824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353765 7.722895 2 9 0 -0.353523 7.414136 1.484373 3 9 0 2.963317 10.151458 4.811897 4 8 0 2.740265 5.924227 5.048011 5 1 0 1.794820 5.733469 4.986835 6 7 0 5.151519 6.093374 1.618944 7 7 0 4.904609 8.153356 2.518811 8 7 0 4.749091 7.200245 3.462772 9 7 0 1.888310 7.724068 8.746883 10 7 0 -0.113412 9.155257 15.937390 11 6 0 5.144331 7.439291 1.434991 12 6 0 4.894535 5.982170 2.908607 13 6 0 4.423719 7.547767 4.821986 14 6 0 2.926504 7.315741 5.137596 15 6 0 2.019883 8.094282 4.129282 16 6 0 1.196830 7.390935 3.244508 17 6 0 0.432054 8.102571 2.332733 18 6 0 0.409445 9.498761 2.320009 19 6 0 1.253627 10.187282 3.171574 20 6 0 2.052432 9.486109 4.033084 21 6 0 2.575584 7.839585 6.472953 22 6 0 2.212799 7.118836 7.595194 23 6 0 1.762079 5.501674 9.342426 24 6 0 1.641630 6.846403 9.725999 25 6 0 1.267528 7.319210 11.067514 26 6 0 1.062533 6.428580 12.129255 27 6 0 0.707215 6.896652 13.383998 28 6 0 0.552440 8.273060 13.593225 29 6 0 0.757168 9.172972 12.538522 30 6 0 1.111722 8.694494 11.288475 31 6 0 0.185247 8.759828 14.886359 32 1 0 5.327056 7.908215 0.477482 33 1 0 4.806056 5.068092 3.477560 34 1 0 1.175381 6.308220 3.204899 35 1 0 -0.315141 9.996499 1.675665 36 1 0 2.591968 8.917322 6.599776 37 1 0 1.604523 4.619036 9.947611 38 1 0 1.182143 5.359792 11.989203 39 1 0 0.550318 6.202913 14.202509 40 1 0 0.636982 10.238027 12.704098 41 1 0 1.271563 9.382208 10.465750 42 1 0 4.678253 8.595888 4.964095 43 1 0 5.011936 6.930228 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048621 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787953 4.948825 4.239691 0.000000 5 H 2.791791 4.439286 4.573249 0.966435 0.000000 6 N 6.820461 5.662862 5.608138 4.195385 4.768611 7 N 6.498995 5.409664 3.608223 4.006277 4.649493 8 N 5.296953 5.476904 3.703887 2.859473 3.633444 9 N 2.600736 7.606965 4.746786 4.200823 4.255489 10 N 9.342354 14.559493 11.585994 11.711601 11.630332 11 C 7.249704 5.498133 4.849346 4.596614 5.171522 12 C 5.552891 5.623262 4.973437 3.036657 3.740203 13 C 4.263254 5.829199 2.985311 2.349678 3.198431 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363895 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.478001 17 C 6.303509 1.345655 4.092857 4.176811 3.809729 18 C 7.041098 2.371934 3.627365 5.064781 4.817535 19 C 6.706146 3.622142 2.369595 4.889248 4.839887 20 C 5.541899 4.071562 1.370747 3.766987 3.880504 21 C 2.807663 5.800569 2.873012 2.392943 2.693299 22 C 1.769733 6.634405 4.184114 2.862421 2.982864 23 C 1.684113 8.359562 6.602209 4.424636 4.361877 24 C 2.559647 8.498667 6.067837 4.892952 4.870499 25 C 3.989777 9.719743 7.073194 6.352114 6.306129 26 C 4.675928 10.783786 8.427131 7.294736 7.213431 27 C 6.054419 11.958010 9.442705 8.635252 8.546825 28 C 6.759911 12.173036 9.297980 9.128213 9.058861 29 C 6.313271 11.248171 8.094768 8.402070 8.362707 30 C 5.005742 9.995333 6.891823 7.019254 6.996067 31 C 8.183786 13.480148 10.542727 10.552812 10.476170 32 H 8.294685 5.790244 5.422781 5.614039 6.127028 33 H 4.989766 6.008159 5.569269 2.732541 3.433393 34 H 4.729950 2.553587 4.533170 2.448136 1.972141 35 H 8.027964 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091209 2.203974 3.374698 3.657040 37 H 2.417308 9.125399 7.670043 5.196105 5.087973 38 H 4.385974 10.813419 8.811717 7.136279 7.039045 39 H 6.739940 12.807613 10.468866 9.416919 9.311165 40 H 7.149151 11.611963 8.228376 9.035947 9.010426 41 H 4.961147 9.336988 5.951457 6.592922 6.603454 42 H 4.926027 6.230872 2.320338 3.301608 4.063021 43 H 3.913066 6.722330 3.879935 2.526181 3.471428 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350433 0.000000 9 N 8.007198 6.933343 6.031607 0.000000 10 N 15.559965 14.361149 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079724 8.009153 15.521210 12 C 1.319711 2.205922 1.346091 6.793900 14.314230 13 C 3.592273 2.429529 1.440174 4.675917 12.112876 14 C 4.338869 3.387114 2.477942 3.777768 11.369276 15 C 4.484704 3.304354 2.948239 4.634287 12.046079 16 C 4.468297 3.854290 3.564064 5.555651 12.881724 17 C 5.178776 4.476713 4.552800 6.588267 13.656221 18 C 5.880086 4.696396 5.041984 6.829443 13.631743 19 C 5.862107 4.229968 4.607109 6.128158 12.880214 20 C 5.190670 3.493447 3.580837 5.035040 12.104248 21 C 5.765942 4.599788 3.767502 2.378329 9.926594 22 C 6.738190 5.838299 4.849362 1.340891 8.896657 23 C 8.455210 7.966721 6.810118 2.304266 7.769149 24 C 8.866268 8.018649 7.000680 1.337840 6.855097 25 C 10.289000 9.327620 8.364659 2.436105 5.384585 26 C 11.282677 10.492714 9.449556 3.714921 4.829027 27 C 12.602126 11.715363 10.717259 4.856175 3.506357 28 C 13.010993 11.899511 11.017662 5.056972 2.591668 29 C 12.166816 10.891993 10.109220 4.213707 3.508636 30 C 10.797482 9.570050 8.758131 2.829224 4.829664 31 C 14.415205 13.251281 12.399972 6.454950 1.161993 32 H 2.151138 2.098947 3.122054 8.957784 16.436622 33 H 2.150581 3.232301 2.132965 6.582798 14.005479 34 H 4.286150 4.216917 3.692371 5.764242 13.110413 35 H 6.717289 5.599452 6.054687 7.747339 14.287938 36 H 6.271735 4.752498 4.176401 2.555202 9.724542 37 H 9.171779 8.863919 7.655330 3.341183 7.707532 38 H 11.128178 10.552207 9.423927 4.074446 5.627806 39 H 13.398849 12.620336 11.574381 5.819621 3.488078 40 H 12.666484 11.238264 10.561234 4.852356 3.491369 41 H 10.204727 8.823999 8.117627 2.466639 5.648761 42 H 4.204354 2.495293 2.051050 4.780517 11.986915 43 H 3.977830 3.228985 2.076942 4.571154 11.834256 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464503 2.516700 0.000000 14 C 4.317789 3.258826 1.547610 0.000000 15 C 4.177366 3.770237 2.560654 1.563581 0.000000 16 C 4.342747 3.971204 3.595253 2.565387 1.398191 17 C 4.842668 4.974079 4.736832 3.835185 2.397677 18 C 5.238684 5.729650 5.116704 4.363480 2.799917 19 C 5.069985 5.568512 4.443015 3.861283 2.425902 20 C 4.527625 4.649686 3.162679 2.587363 1.395527 21 C 5.669193 4.640268 2.495286 1.476731 2.422079 22 C 6.829690 5.517954 3.572510 2.566696 3.605725 23 C 8.815980 7.171972 5.630737 4.725179 5.827946 24 C 9.020046 7.602968 5.681661 4.787966 5.746609 25 C 10.384099 9.028323 7.001456 6.157608 7.021812 26 C 11.491296 9.995193 8.120735 7.290044 8.227433 27 C 12.757790 11.318292 9.356516 8.550089 9.423756 28 C 13.023182 11.758530 9.614961 8.834607 9.578703 29 C 12.064047 10.956016 8.696540 7.932782 8.571659 30 C 10.720477 9.585853 7.355256 6.559551 7.241482 31 C 14.397070 13.166599 10.987508 10.229284 10.932683 32 H 1.081713 3.131627 4.452040 5.275447 4.930280 33 H 3.147872 1.080312 2.846480 3.367546 4.164773 34 H 4.490485 3.745157 3.834468 2.795863 2.181212 35 H 6.033496 6.691465 6.192933 5.447907 3.884714 36 H 5.947616 5.248015 2.896814 2.194298 2.666086 37 H 9.640994 7.888592 6.541969 5.670634 6.789905 38 H 11.463622 9.829874 8.164805 7.335737 8.364066 39 H 13.625090 12.102610 10.237483 9.437017 10.354071 40 H 12.455596 11.497422 9.149020 8.428144 8.946258 41 H 10.016380 9.044147 6.719623 5.949651 6.509191 42 H 3.742929 3.332166 1.087907 2.176581 2.831158 43 H 4.104099 2.766789 1.092792 2.152397 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539082 4.669614 4.969100 4.261262 2.989596 22 C 4.476013 5.642010 6.061658 5.468435 4.279991 23 C 6.408855 7.594039 8.192720 7.764848 6.644482 24 C 6.519516 7.596145 7.962535 7.366988 6.288568 25 C 7.823654 8.809544 9.055694 8.400709 7.402346 26 C 8.937723 9.958494 10.299216 9.716193 8.710704 27 C 10.163330 11.120270 11.369762 10.743389 9.795636 28 C 10.406215 11.262425 11.340554 10.619167 9.752833 29 C 9.473524 10.266917 10.229616 9.434777 8.609195 30 C 8.149351 9.000980 9.031801 8.254250 7.358824 31 C 11.765622 12.573243 12.590053 11.849695 11.036641 32 H 4.998278 5.238395 5.487043 5.389351 5.084803 33 H 4.298421 5.445236 6.348302 6.238549 5.235449 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139393 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683752 37 H 7.265068 8.455534 9.133467 8.777423 7.672721 38 H 8.977496 10.066423 10.546157 10.052878 9.004650 39 H 11.041157 12.021408 12.331920 11.749526 10.791335 40 H 9.894605 10.590910 10.412857 9.552583 8.817900 41 H 7.491134 8.275761 8.192065 7.338493 6.480721 42 H 4.065611 5.019724 5.101871 4.180159 2.924758 43 H 4.458498 5.693376 6.158409 5.493569 4.178330 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527179 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507104 1.400906 27 C 7.220974 5.985516 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597043 7.809195 9.853311 10.012236 11.356737 33 H 4.650652 5.280667 6.621967 7.226270 8.671570 34 H 3.871152 4.583450 6.218036 6.559860 7.927881 35 H 6.001877 7.050690 9.126747 8.863404 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206454 4.843945 2.713279 2.746494 2.167053 39 H 8.156374 6.874545 5.057717 4.652331 3.404218 40 H 6.952544 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667300 2.148976 42 H 2.696268 3.896514 6.103115 5.912488 7.107368 43 H 2.774744 3.498376 5.227457 5.401923 6.716454 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384653 0.000000 31 C 3.715638 2.449687 1.429675 2.451555 3.715830 32 H 12.495571 13.745703 13.962549 12.959636 11.630342 33 H 9.524533 10.875737 11.432049 10.739859 9.370662 34 H 8.925881 10.206835 10.590843 9.772319 8.428675 35 H 11.131288 12.154806 12.072744 10.946675 9.804962 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147523 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463155 9.570184 8.548677 7.261381 43 H 7.728322 8.978113 9.333046 8.520561 7.195143 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850739 4.163917 0.000000 34 H 11.976947 5.218735 3.846305 0.000000 35 H 13.277883 6.134408 7.332304 4.261879 0.000000 36 H 8.630444 6.780965 5.428351 4.509913 5.819173 37 H 6.599374 10.693890 7.232775 6.964313 10.051233 38 H 4.576850 12.497779 9.255588 8.835358 11.406575 39 H 2.671842 14.632212 11.594122 11.015862 13.117245 40 H 2.674210 13.300938 11.368308 10.294078 11.072091 41 H 4.594478 10.880496 8.940864 7.885342 8.953244 42 H 10.893361 4.585143 3.830335 4.538535 6.140803 43 H 10.707460 5.131681 2.760695 4.516374 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544385 6.333041 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478975 42 H 2.670460 7.078036 8.488065 10.397810 8.884601 43 H 3.317045 6.056955 7.692549 9.801910 9.050153 41 42 43 41 H 0.000000 42 H 6.518592 0.000000 43 H 6.679014 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167022 0.0585117 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961449299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000025 0.000014 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2843. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000919 0.000000203 0.000000563 2 9 -0.000001438 -0.000001359 0.000000680 3 9 -0.000001206 -0.000000146 -0.000000598 4 8 0.000000010 -0.000000008 0.000000104 5 1 -0.000000274 -0.000000361 0.000000331 6 7 -0.000000991 0.000000143 -0.000000789 7 7 -0.000000822 -0.000000120 -0.000000915 8 7 -0.000001156 0.000000014 -0.000000629 9 7 0.000000600 0.000000133 -0.000000039 10 7 0.000002173 0.000000651 0.000000334 11 6 -0.000001756 0.000000216 -0.000001050 12 6 -0.000000577 0.000000189 -0.000000270 13 6 -0.000000773 0.000000110 -0.000000419 14 6 -0.000000574 0.000000021 0.000000016 15 6 -0.000000669 -0.000000659 0.000000022 16 6 -0.000000913 -0.000000632 0.000000236 17 6 -0.000001435 -0.000000756 0.000000381 18 6 -0.000001612 -0.000001407 0.000000183 19 6 -0.000001829 -0.000000663 -0.000000225 20 6 -0.000001190 -0.000000372 -0.000000009 21 6 -0.000000117 -0.000000117 -0.000000629 22 6 0.000000122 0.000000157 0.000000196 23 6 0.000001058 0.000000251 0.000000120 24 6 0.000000913 0.000000188 0.000000713 25 6 0.000001241 0.000000434 0.000000186 26 6 0.000001759 0.000000496 0.000000265 27 6 0.000001923 0.000000757 0.000000558 28 6 0.000001757 0.000000379 0.000000203 29 6 0.000001134 0.000000411 0.000000314 30 6 0.000000981 0.000000110 0.000000015 31 6 0.000001741 0.000000692 0.000000606 32 1 -0.000001829 -0.000000129 -0.000001004 33 1 -0.000000367 0.000000207 -0.000000340 34 1 -0.000000806 -0.000000797 0.000000465 35 1 -0.000002093 -0.000001323 0.000000380 36 1 -0.000000420 0.000000154 -0.000000259 37 1 0.000001560 0.000000249 0.000000564 38 1 0.000001937 0.000000404 0.000000556 39 1 0.000002340 0.000000587 0.000000662 40 1 0.000000939 0.000000433 0.000000074 41 1 0.000000545 0.000000304 -0.000000027 42 1 -0.000000787 0.000000424 -0.000000878 43 1 -0.000000016 0.000000531 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000087 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= -1.77D-11 DEPred=-1.07D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.50D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00256 0.00376 0.00568 0.00779 Eigenvalues --- 0.01187 0.01511 0.01573 0.01712 0.01799 Eigenvalues --- 0.01816 0.01843 0.01907 0.02035 0.02074 Eigenvalues --- 0.02075 0.02131 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02192 0.02209 0.02215 0.02236 Eigenvalues --- 0.02306 0.02422 0.02449 0.02489 0.02528 Eigenvalues --- 0.02582 0.04073 0.04308 0.04934 0.05451 Eigenvalues --- 0.05512 0.06309 0.06539 0.07174 0.07331 Eigenvalues --- 0.07707 0.08442 0.09455 0.11689 0.12685 Eigenvalues --- 0.15105 0.15712 0.15846 0.15916 0.15940 Eigenvalues --- 0.15999 0.16004 0.16006 0.16058 0.16098 Eigenvalues --- 0.16215 0.16417 0.18734 0.21082 0.22029 Eigenvalues --- 0.22621 0.22988 0.23269 0.23640 0.23716 Eigenvalues --- 0.23873 0.24204 0.24479 0.24734 0.25003 Eigenvalues --- 0.25091 0.25178 0.25482 0.25846 0.26321 Eigenvalues --- 0.27614 0.28615 0.32343 0.33231 0.34335 Eigenvalues --- 0.34552 0.34826 0.34970 0.35211 0.35320 Eigenvalues --- 0.35363 0.35378 0.35450 0.35538 0.35791 Eigenvalues --- 0.35862 0.35942 0.36666 0.36911 0.40092 Eigenvalues --- 0.40431 0.40823 0.41177 0.41872 0.42474 Eigenvalues --- 0.43066 0.44233 0.44835 0.45595 0.45991 Eigenvalues --- 0.46561 0.46677 0.46812 0.47109 0.48777 Eigenvalues --- 0.49389 0.51305 0.51847 0.52398 0.52551 Eigenvalues --- 0.54171 0.54460 0.55299 0.55924 0.57368 Eigenvalues --- 0.60316 0.66654 1.26888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.67757478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.93450458D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70169 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11230 0.00000 0.00000 0.00000 0.00000 2.11230 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12119 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88442 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 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0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19649 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90141 0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10824 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05657 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02806 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 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-0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.108679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199676 5.353758 7.722905 2 9 0 -0.353524 7.414113 1.484382 3 9 0 2.963315 10.151447 4.811896 4 8 0 2.740274 5.924216 5.048017 5 1 0 1.794829 5.733456 4.986841 6 7 0 5.151508 6.093414 1.618919 7 7 0 4.904612 8.153382 2.518818 8 7 0 4.749090 7.200258 3.462766 9 7 0 1.888317 7.724063 8.746886 10 7 0 -0.113419 9.155273 15.937385 11 6 0 5.144323 7.439333 1.434986 12 6 0 4.894529 5.982191 2.908581 13 6 0 4.423724 7.547760 4.821986 14 6 0 2.926510 7.315730 5.137600 15 6 0 2.019885 8.094268 4.129286 16 6 0 1.196833 7.390917 3.244514 17 6 0 0.432053 8.102551 2.332739 18 6 0 0.409441 9.498741 2.320014 19 6 0 1.253622 10.187265 3.171577 20 6 0 2.052430 9.486095 4.033087 21 6 0 2.575591 7.839576 6.472955 22 6 0 2.212807 7.118829 7.595198 23 6 0 1.762083 5.501670 9.342433 24 6 0 1.641633 6.846400 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062493 6.428582 12.129250 27 6 0 0.707172 6.896657 13.383990 28 6 0 0.552436 8.273068 13.593223 29 6 0 0.757204 9.172981 12.538528 30 6 0 1.111759 8.694499 11.288483 31 6 0 0.185240 8.759840 14.886356 32 1 0 5.327047 7.908270 0.477483 33 1 0 4.806049 5.068105 3.477520 34 1 0 1.175385 6.308203 3.204906 35 1 0 -0.315148 9.996476 1.675671 36 1 0 2.591974 8.917313 6.599777 37 1 0 1.604526 4.619034 9.947619 38 1 0 1.182071 5.359791 11.989193 39 1 0 0.550244 6.202919 14.202495 40 1 0 0.637047 10.238038 12.704108 41 1 0 1.271631 9.382213 10.465764 42 1 0 4.678257 8.595881 4.964106 43 1 0 5.011946 6.930214 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048621 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791795 4.439284 4.573249 0.966435 0.000000 6 N 6.820488 5.662837 5.608112 4.195401 4.768622 7 N 6.499008 5.409674 3.608200 4.006294 4.649509 8 N 5.296967 5.476898 3.703871 2.859484 3.633452 9 N 2.600736 7.606963 4.746784 4.200824 4.255491 10 N 9.342355 14.559484 11.585989 11.711602 11.630333 11 C 7.249724 5.498127 4.849318 4.596632 5.171538 12 C 5.552916 5.623238 4.973419 3.036670 3.740210 13 C 4.263258 5.829199 2.985311 2.349679 3.198432 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464174 2.521802 16 C 5.021125 2.345679 3.632860 2.790349 2.477999 17 C 6.303510 1.345655 4.092857 4.176812 3.809728 18 C 7.041098 2.371933 3.627365 5.064781 4.817534 19 C 6.706146 3.622142 2.369595 4.889248 4.839887 20 C 5.541899 4.071563 1.370747 3.766988 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693300 22 C 1.769733 6.634404 4.184113 2.862421 2.982866 23 C 1.684113 8.359557 6.602208 4.424638 4.361878 24 C 2.559647 8.498663 6.067835 4.892954 4.870500 25 C 3.989777 9.719736 7.073191 6.352115 6.306130 26 C 4.675928 10.783765 8.427129 7.294738 7.213427 27 C 6.054419 11.957989 9.442702 8.635253 8.546821 28 C 6.759911 12.173027 9.297975 9.128214 9.058862 29 C 6.313272 11.248176 8.094761 8.402071 8.362713 30 C 5.005742 9.995341 6.891816 7.019256 6.996074 31 C 8.183787 13.480139 10.542722 10.552814 10.476171 32 H 8.294705 5.790244 5.422749 5.614058 6.127046 33 H 4.989797 6.008124 5.569255 2.732547 3.433393 34 H 4.729953 2.553587 4.533170 2.448138 1.972140 35 H 8.027964 2.589722 4.539631 6.106687 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657041 37 H 2.417307 9.125393 7.670042 5.196107 5.087973 38 H 4.385974 10.813387 8.811718 7.136280 7.039036 39 H 6.739940 12.807583 10.468865 9.416920 9.311159 40 H 7.149152 11.611978 8.228367 9.035948 9.010434 41 H 4.961147 9.337010 5.951448 6.592923 6.603466 42 H 4.926022 6.230881 2.320341 3.301608 4.063022 43 H 3.913073 6.722326 3.879941 2.526178 3.471426 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007207 6.933339 6.031611 0.000000 10 N 15.559977 14.361141 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521207 12 C 1.319711 2.205921 1.346091 6.793912 14.314249 13 C 3.592274 2.429530 1.440174 4.675919 12.112879 14 C 4.338869 3.387118 2.477943 3.777768 11.369276 15 C 4.484687 3.304354 2.948231 4.634285 12.046075 16 C 4.468280 3.854299 3.564059 5.555649 12.881719 17 C 5.178747 4.476717 4.552791 6.588265 13.656212 18 C 5.880049 4.696390 5.041970 6.829440 13.631733 19 C 5.862071 4.229953 4.607093 6.128154 12.880204 20 C 5.190643 3.493433 3.580823 5.035036 12.104241 21 C 5.765943 4.599785 3.767502 2.378330 9.926593 22 C 6.738201 5.838301 4.849367 1.340891 8.896657 23 C 8.455238 7.966731 6.810133 2.304266 7.769151 24 C 8.866286 8.018651 7.000690 1.337840 6.855097 25 C 10.289017 9.327618 8.364667 2.436105 5.384585 26 C 11.282705 10.492723 9.449573 3.714921 4.829027 27 C 12.602152 11.715368 10.717275 4.856175 3.506357 28 C 13.011007 11.899505 11.017667 5.056971 2.591668 29 C 12.166819 10.891977 10.109216 4.213706 3.508636 30 C 10.797485 9.570035 8.758127 2.829222 4.829665 31 C 14.415218 13.251274 12.399977 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957781 16.436613 33 H 2.150582 3.232300 2.132965 6.582819 14.005511 34 H 4.286145 4.216935 3.692374 5.764241 13.110409 35 H 6.717249 5.599446 6.054672 7.747335 14.287924 36 H 6.271728 4.752485 4.176394 2.555202 9.724541 37 H 9.171811 8.863931 7.655346 3.341183 7.707535 38 H 11.128217 10.552226 9.423954 4.074447 5.627806 39 H 13.398881 12.620347 11.574402 5.819621 3.488078 40 H 12.666479 11.238240 10.561222 4.852355 3.491369 41 H 10.204720 8.823975 8.117612 2.466637 5.648761 42 H 4.204353 2.495291 2.051050 4.780508 11.986906 43 H 3.977833 3.228984 2.076942 4.571167 11.834274 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516701 0.000000 14 C 4.317791 3.258826 1.547611 0.000000 15 C 4.177356 3.770221 2.560653 1.563582 0.000000 16 C 4.342743 3.971186 3.595253 2.565387 1.398191 17 C 4.842655 4.974054 4.736832 3.835185 2.397678 18 C 5.238658 5.729620 5.116703 4.363481 2.799917 19 C 5.069954 5.568485 4.443015 3.861284 2.425902 20 C 4.527600 4.649665 3.162678 2.587363 1.395527 21 C 5.669190 4.640271 2.495286 1.476731 2.422079 22 C 6.829694 5.517967 3.572512 2.566697 3.605725 23 C 8.815998 7.172000 5.630743 4.725181 5.827944 24 C 9.020054 7.602989 5.681665 4.787967 5.746608 25 C 10.384104 9.028343 7.001461 6.157608 7.021809 26 C 11.491312 9.995224 8.120748 7.290046 8.227426 27 C 12.757802 11.318322 9.356528 8.550090 9.423749 28 C 13.023182 11.758549 9.614964 8.834607 9.578699 29 C 12.064037 10.956024 8.696535 7.932780 8.571659 30 C 10.720467 9.585861 7.355250 6.559550 7.241483 31 C 14.397069 13.166618 10.987512 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275450 4.930272 33 H 3.147872 1.080312 2.846481 3.367544 4.164754 34 H 4.490495 3.745147 3.834469 2.795864 2.181212 35 H 6.033468 6.691434 6.192932 5.447907 3.884714 36 H 5.947603 5.248012 2.896812 2.194298 2.666086 37 H 9.641015 7.888623 6.541975 5.670635 6.789903 38 H 11.463648 9.829916 8.164826 7.335741 8.364056 39 H 13.625109 12.102646 10.237500 9.437019 10.354062 40 H 12.455577 11.497423 9.149009 8.428142 8.946260 41 H 10.016360 9.044144 6.719608 5.949648 6.509197 42 H 3.742928 3.332166 1.087907 2.176581 2.831163 43 H 4.104100 2.766792 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669615 4.969100 4.261261 2.989595 22 C 4.476013 5.642009 6.061657 5.468433 4.279989 23 C 6.408852 7.594035 8.192716 7.764844 6.644479 24 C 6.519513 7.596141 7.962530 7.366983 6.288564 25 C 7.823650 8.809539 9.055687 8.400701 7.402341 26 C 8.937711 9.958476 10.299197 9.716179 8.710695 27 C 10.163318 11.120253 11.369743 10.743374 9.795626 28 C 10.406210 11.262418 11.340545 10.619158 9.752826 29 C 9.473527 10.266921 10.229618 9.434775 8.609191 30 C 8.149356 9.000986 9.031805 8.254250 7.358822 31 C 11.765617 12.573235 12.590043 11.849684 11.036633 32 H 4.998278 5.238386 5.487017 5.389318 5.084778 33 H 4.298395 5.445203 6.348269 6.238521 5.235428 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683750 37 H 7.265065 8.455530 9.133462 8.777419 7.672717 38 H 8.977477 10.066397 10.546131 10.052859 9.004639 39 H 11.041140 12.021384 12.331895 11.749507 10.791324 40 H 9.894613 10.590921 10.412866 9.552586 8.817898 41 H 7.491148 8.275779 8.192081 7.338501 6.480723 42 H 4.065618 5.019733 5.101879 4.180167 2.924764 43 H 4.458496 5.693374 6.158409 5.493571 4.178333 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728350 3.019095 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414802 6.329724 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597039 7.809198 9.853327 10.012241 11.356738 33 H 4.650659 5.280686 6.622003 7.226300 8.671600 34 H 3.871153 4.583451 6.218034 6.559859 7.927879 35 H 6.001877 7.050689 9.126741 8.863398 9.893400 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057717 4.652330 3.404218 40 H 6.952542 6.189785 5.916057 4.624014 3.405215 41 H 4.474657 3.774767 4.069523 2.667301 2.148976 42 H 2.696262 3.896507 6.103111 5.912481 7.107360 43 H 2.774752 3.498386 5.227471 5.401938 6.716470 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495582 13.745710 13.962544 12.959620 11.630328 33 H 9.524576 10.875778 11.432080 10.739879 9.370681 34 H 8.925869 10.206824 10.590839 9.772324 8.428681 35 H 11.131265 12.154783 12.072732 10.946677 9.804966 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313256 9.463156 9.570176 8.548658 7.261362 43 H 7.728351 8.978141 9.333063 8.520567 7.195147 31 32 33 34 35 31 C 0.000000 32 H 15.322499 0.000000 33 H 12.850771 4.163917 0.000000 34 H 11.976943 5.218750 3.846282 0.000000 35 H 13.277870 6.134380 7.332269 4.261878 0.000000 36 H 8.630443 6.780950 5.428353 4.509914 5.819173 37 H 6.599376 10.693910 7.232814 6.964311 10.051227 38 H 4.576850 12.497802 9.255640 8.835339 11.406544 39 H 2.671842 14.632226 11.594170 11.015845 13.117214 40 H 2.674210 13.300913 11.368321 10.294088 11.072102 41 H 4.594478 10.880472 8.940872 7.885357 8.953263 42 H 10.893352 4.585142 3.830336 4.538542 6.140812 43 H 10.707478 5.131682 2.760700 4.516370 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609810 2.212513 0.000000 39 H 8.326940 4.660920 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670452 7.078032 8.488076 10.397817 8.884576 43 H 3.317054 6.056968 7.692588 9.801944 9.050151 41 42 43 41 H 0.000000 42 H 6.518562 0.000000 43 H 6.679005 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963962848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000041 -0.000024 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1951 1835. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 0.000000096 0.000000270 2 9 -0.000001376 -0.000001345 0.000000667 3 9 -0.000001285 -0.000000171 -0.000000586 4 8 0.000000061 -0.000000197 -0.000000100 5 1 -0.000000097 -0.000000285 0.000000397 6 7 -0.000001069 -0.000000109 -0.000000616 7 7 -0.000001677 0.000000201 -0.000000946 8 7 -0.000000484 -0.000000001 -0.000000874 9 7 0.000000471 0.000000177 -0.000000109 10 7 0.000002090 0.000000674 0.000000404 11 6 -0.000001255 0.000000121 -0.000000496 12 6 -0.000001018 0.000000108 -0.000000551 13 6 -0.000000727 0.000000241 -0.000000568 14 6 -0.000000409 0.000000149 -0.000000121 15 6 -0.000000784 -0.000000631 0.000000124 16 6 -0.000000913 -0.000000646 0.000000248 17 6 -0.000001491 -0.000001017 0.000000433 18 6 -0.000001693 -0.000001119 0.000000295 19 6 -0.000001670 -0.000000799 -0.000000082 20 6 -0.000001170 -0.000000260 -0.000000311 21 6 -0.000000151 -0.000000055 -0.000000322 22 6 0.000000401 0.000000220 0.000000326 23 6 0.000001405 0.000000281 0.000000319 24 6 0.000000774 0.000000181 0.000000449 25 6 0.000001207 0.000000428 0.000000208 26 6 0.000001760 0.000000442 0.000000358 27 6 0.000001929 0.000000658 0.000000571 28 6 0.000001685 0.000000448 0.000000275 29 6 0.000001125 0.000000429 0.000000250 30 6 0.000000963 0.000000205 0.000000069 31 6 0.000001907 0.000000634 0.000000454 32 1 -0.000001833 -0.000000121 -0.000000928 33 1 -0.000000355 0.000000147 -0.000000325 34 1 -0.000000745 -0.000000762 0.000000493 35 1 -0.000002061 -0.000001339 0.000000340 36 1 -0.000000434 0.000000096 -0.000000279 37 1 0.000001576 0.000000256 0.000000568 38 1 0.000001959 0.000000446 0.000000567 39 1 0.000002351 0.000000605 0.000000644 40 1 0.000000934 0.000000405 0.000000059 41 1 0.000000533 0.000000281 -0.000000025 42 1 -0.000000789 0.000000382 -0.000000909 43 1 -0.000000189 0.000000542 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000836 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 0.000000059 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= 1.46D-11 DEPred=-1.11D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 8.02D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00254 0.00391 0.00545 0.00731 Eigenvalues --- 0.01212 0.01513 0.01573 0.01714 0.01799 Eigenvalues --- 0.01817 0.01875 0.01943 0.02037 0.02074 Eigenvalues --- 0.02075 0.02117 0.02138 0.02143 0.02178 Eigenvalues --- 0.02182 0.02191 0.02209 0.02216 0.02228 Eigenvalues --- 0.02302 0.02426 0.02457 0.02504 0.02529 Eigenvalues --- 0.02592 0.04147 0.04449 0.04947 0.05503 Eigenvalues --- 0.05560 0.06359 0.06548 0.07215 0.07308 Eigenvalues --- 0.07693 0.08441 0.09430 0.11666 0.12704 Eigenvalues --- 0.15082 0.15718 0.15828 0.15920 0.15951 Eigenvalues --- 0.15999 0.16004 0.16006 0.16054 0.16101 Eigenvalues --- 0.16211 0.16530 0.18834 0.21239 0.22027 Eigenvalues --- 0.22630 0.22975 0.23217 0.23659 0.23747 Eigenvalues --- 0.23910 0.24209 0.24456 0.24834 0.25093 Eigenvalues --- 0.25102 0.25174 0.25499 0.25845 0.26362 Eigenvalues --- 0.27641 0.28596 0.32175 0.33126 0.34330 Eigenvalues --- 0.34473 0.34857 0.34969 0.35214 0.35322 Eigenvalues --- 0.35365 0.35381 0.35450 0.35539 0.35793 Eigenvalues --- 0.35855 0.35944 0.36649 0.36987 0.40085 Eigenvalues --- 0.40414 0.40896 0.41196 0.41856 0.42477 Eigenvalues --- 0.43068 0.44224 0.44893 0.45614 0.46062 Eigenvalues --- 0.46587 0.46684 0.46875 0.47116 0.48720 Eigenvalues --- 0.49377 0.51259 0.51839 0.52353 0.52427 Eigenvalues --- 0.53993 0.54462 0.55375 0.56033 0.57464 Eigenvalues --- 0.60251 0.65903 1.26926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.87626851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.50005232D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56710 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70169 0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11230 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84287 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 -0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00001 -0.00001 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00001 -0.00001 3.08195 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76280 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10721 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78203 0.00000 0.00000 0.00001 0.00001 1.78204 D21 -0.33331 0.00000 0.00000 0.00001 0.00001 -0.33331 D22 -2.41232 0.00000 0.00000 0.00001 0.00001 -2.41231 D23 -1.31224 0.00000 0.00000 0.00001 0.00001 -1.31223 D24 2.85560 0.00000 0.00000 0.00001 0.00001 2.85561 D25 0.77660 0.00000 0.00000 0.00001 0.00001 0.77661 D26 0.00920 0.00000 0.00000 0.00001 0.00001 0.00920 D27 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D28 -0.00875 0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14722 -0.00000 0.00000 -0.00001 -0.00001 1.14720 D31 -0.96931 -0.00000 0.00000 -0.00001 -0.00001 -0.96932 D32 -3.01267 -0.00000 0.00000 -0.00002 -0.00002 -3.01268 D33 -3.04596 -0.00000 0.00000 -0.00001 -0.00001 -3.04598 D34 1.12070 -0.00000 0.00000 -0.00001 -0.00001 1.12069 D35 -0.92266 -0.00000 0.00000 -0.00002 -0.00002 -0.92268 D36 -0.95616 -0.00000 0.00000 -0.00001 -0.00001 -0.95617 D37 -3.07268 -0.00000 0.00000 -0.00001 -0.00001 -3.07270 D38 1.16714 -0.00000 0.00000 -0.00002 -0.00002 1.16712 D39 -0.04341 0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02085 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22988 -0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 -0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 -0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02806 D58 0.07395 0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00001 -0.00001 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 -0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00001 0.00001 0.00115 D79 -3.08999 0.00000 0.00000 0.00006 0.00006 -3.08992 D80 0.05220 0.00000 0.00000 0.00006 0.00006 0.05227 D81 0.06222 0.00000 0.00000 0.00007 0.00007 0.06229 D82 -3.07877 0.00000 0.00000 0.00006 0.00006 -3.07871 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.450491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199647 5.353766 7.722895 2 9 0 -0.353501 7.414145 1.484342 3 9 0 2.963312 10.151457 4.811901 4 8 0 2.740245 5.924227 5.048012 5 1 0 1.794800 5.733474 4.986832 6 7 0 5.151512 6.093373 1.618950 7 7 0 4.904627 8.153354 2.518825 8 7 0 4.749084 7.200240 3.462781 9 7 0 1.888300 7.724069 8.746885 10 7 0 -0.113390 9.155253 15.937402 11 6 0 5.144347 7.439291 1.435004 12 6 0 4.894514 5.982166 2.908610 13 6 0 4.423708 7.547760 4.821994 14 6 0 2.926490 7.315740 5.137597 15 6 0 2.019880 8.094284 4.129274 16 6 0 1.196834 7.390939 3.244493 17 6 0 0.432069 8.102578 2.332710 18 6 0 0.409466 9.498768 2.319985 19 6 0 1.253641 10.187286 3.171558 20 6 0 2.052435 9.486111 4.033077 21 6 0 2.575568 7.839585 6.472952 22 6 0 2.212784 7.118837 7.595193 23 6 0 1.762068 5.501675 9.342427 24 6 0 1.641623 6.846403 9.726001 25 6 0 1.267528 7.319210 11.067518 26 6 0 1.062573 6.428582 12.129269 27 6 0 0.707261 6.896652 13.384013 28 6 0 0.552451 8.273057 13.593233 29 6 0 0.757139 9.172968 12.538521 30 6 0 1.111687 8.694492 11.288472 31 6 0 0.185264 8.759824 14.886370 32 1 0 5.327089 7.908217 0.477499 33 1 0 4.806016 5.068086 3.477557 34 1 0 1.175382 6.308225 3.204885 35 1 0 -0.315110 9.996508 1.675631 36 1 0 2.591953 8.917322 6.599775 37 1 0 1.604509 4.619037 9.947611 38 1 0 1.182214 5.359796 11.989222 39 1 0 0.550396 6.202915 14.202532 40 1 0 0.636925 10.238020 12.704091 41 1 0 1.271498 9.382204 10.465740 42 1 0 4.678244 8.595881 4.964104 43 1 0 5.011921 6.930220 5.505254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048636 0.000000 3 F 5.663472 5.437534 0.000000 4 O 2.787952 4.948825 4.239691 0.000000 5 H 2.791795 4.439289 4.573248 0.966435 0.000000 6 N 6.820460 5.662838 5.608137 4.195388 4.768613 7 N 6.498996 5.409668 3.608229 4.006288 4.649506 8 N 5.296950 5.476893 3.703888 2.859476 3.633446 9 N 2.600737 7.606987 4.746784 4.200822 4.255492 10 N 9.342353 14.559534 11.585996 11.711600 11.630337 11 C 7.249706 5.498127 4.849349 4.596623 5.171533 12 C 5.552886 5.623235 4.973434 3.036655 3.740199 13 C 4.263248 5.829193 2.985313 2.349679 3.198431 14 C 3.325870 4.910631 2.854597 1.406777 1.951159 15 C 4.522927 3.618176 2.363896 2.464174 2.521804 16 C 5.021135 2.345679 3.632860 2.790348 2.478003 17 C 6.303522 1.345655 4.092858 4.176812 3.809731 18 C 7.041110 2.371934 3.627365 5.064781 4.817537 19 C 6.706155 3.622142 2.369596 4.889248 4.839888 20 C 5.541904 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800575 2.873010 2.392942 2.693299 22 C 1.769734 6.634420 4.184112 2.862419 2.982867 23 C 1.684113 8.359586 6.602207 4.424634 4.361882 24 C 2.559647 8.498694 6.067835 4.892951 4.870503 25 C 3.989777 9.719774 7.073193 6.352113 6.306134 26 C 4.675927 10.783833 8.427128 7.294735 7.213441 27 C 6.054418 11.958059 9.442703 8.635251 8.546835 28 C 6.759910 12.173073 9.297980 9.128212 9.058866 29 C 6.313271 11.248193 8.094770 8.402069 8.362707 30 C 5.005742 9.995350 6.891824 7.019254 6.996066 31 C 8.183785 13.480187 10.542728 10.552812 10.476175 32 H 8.294689 5.790246 5.422785 5.614050 6.127043 33 H 4.989756 6.008121 5.569263 2.732529 3.433377 34 H 4.729960 2.553588 4.533170 2.448136 1.972144 35 H 8.027980 2.589722 4.539631 6.106687 5.795622 36 H 3.756892 6.091214 2.203972 3.374697 3.657039 37 H 2.417308 9.125424 7.670041 5.196104 5.087977 38 H 4.385972 10.813476 8.811712 7.136277 7.039060 39 H 6.739939 12.807671 10.468863 9.416918 9.311178 40 H 7.149151 11.611976 8.228380 9.035947 9.010423 41 H 4.961147 9.336990 5.951461 6.592921 6.603447 42 H 4.926021 6.230866 2.320339 3.301608 4.063021 43 H 3.913058 6.722326 3.879936 2.526183 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007195 6.933343 6.031604 0.000000 10 N 15.559960 14.361145 13.530776 7.599907 0.000000 11 C 1.358448 1.319856 2.079724 8.009153 15.521206 12 C 1.319711 2.205922 1.346091 6.793895 14.314224 13 C 3.592273 2.429529 1.440174 4.675911 12.112868 14 C 4.338868 3.387121 2.477943 3.777768 11.369277 15 C 4.484695 3.304361 2.948234 4.634296 12.046094 16 C 4.468282 3.854296 3.564056 5.555666 12.881748 17 C 5.178755 4.476718 4.552790 6.588286 13.656254 18 C 5.880065 4.696398 5.041974 6.829462 13.631780 19 C 5.862091 4.229969 4.607101 6.128173 12.880242 20 C 5.190661 3.493451 3.580832 5.035048 12.104264 21 C 5.765941 4.599792 3.767502 2.378330 9.926595 22 C 6.738188 5.838301 4.849359 1.340891 8.896657 23 C 8.455208 7.966720 6.810113 2.304266 7.769148 24 C 8.866265 8.018647 7.000675 1.337840 6.855097 25 C 10.288996 9.327617 8.364653 2.436105 5.384585 26 C 11.282667 10.492704 9.449542 3.714920 4.829027 27 C 12.602116 11.715353 10.717246 4.856175 3.506357 28 C 13.010989 11.899507 11.017655 5.056972 2.591668 29 C 12.166817 10.891996 10.109221 4.213708 3.508636 30 C 10.797484 9.570054 8.758133 2.829225 4.829665 31 C 14.415200 13.251277 12.399966 6.454951 1.161993 32 H 2.151138 2.098947 3.122054 8.957785 16.436620 33 H 2.150582 3.232301 2.132965 6.582790 14.005471 34 H 4.286136 4.216925 3.692364 5.764255 13.110434 35 H 6.717264 5.599451 6.054675 7.747362 14.287985 36 H 6.271734 4.752500 4.176400 2.555203 9.724545 37 H 9.171777 8.863918 7.655325 3.341183 7.707530 38 H 11.128163 10.552191 9.423906 4.074444 5.627806 39 H 13.398835 12.620322 11.574363 5.819620 3.488077 40 H 12.666489 11.238272 10.561240 4.852357 3.491369 41 H 10.204735 8.824010 8.117636 2.466641 5.648761 42 H 4.204352 2.495289 2.051049 4.780510 11.986906 43 H 3.977833 3.228982 2.076943 4.571146 11.834242 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464503 2.516701 0.000000 14 C 4.317794 3.258823 1.547611 0.000000 15 C 4.177367 3.770224 2.560651 1.563581 0.000000 16 C 4.342746 3.971184 3.595249 2.565386 1.398191 17 C 4.842664 4.974056 4.736828 3.835185 2.397677 18 C 5.238677 5.729628 5.116700 4.363480 2.799917 19 C 5.069979 5.568495 4.443012 3.861283 2.425902 20 C 4.527623 4.649675 3.162677 2.587362 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422083 22 C 6.829691 5.517950 3.572505 2.566696 3.605732 23 C 8.815980 7.171966 5.630729 4.725178 5.827955 24 C 9.020045 7.602962 5.681653 4.787966 5.746620 25 C 10.384097 9.028317 7.001448 6.157608 7.021823 26 C 11.491288 9.995179 8.120717 7.290042 8.227449 27 C 12.757782 11.318280 9.356500 8.550087 9.423772 28 C 13.023179 11.758523 9.614953 8.834608 9.578717 29 C 12.064050 10.956016 8.696541 7.932784 8.571669 30 C 10.720481 9.585854 7.355258 6.559553 7.241490 31 C 14.397067 13.166593 10.987500 10.229285 10.932697 32 H 1.081713 3.131628 4.452040 5.275454 4.930285 33 H 3.147873 1.080312 2.846481 3.367536 4.164753 34 H 4.490487 3.745136 3.834463 2.795862 2.181211 35 H 6.033484 6.691440 6.192928 5.447907 3.884714 36 H 5.947617 5.248012 2.896814 2.194298 2.666089 37 H 9.640994 7.888587 6.541961 5.670633 6.789913 38 H 11.463608 9.829854 8.164780 7.335733 8.364083 39 H 13.625078 12.102593 10.237462 9.437014 10.354090 40 H 12.455603 11.497427 9.149026 8.428147 8.946265 41 H 10.016390 9.044155 6.719634 5.949654 6.509195 42 H 3.742926 3.332167 1.087907 2.176580 2.831155 43 H 4.104098 2.766795 1.092792 2.152398 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539087 4.669621 4.969107 4.261266 2.989599 22 C 4.476024 5.642023 6.061671 5.468444 4.279996 23 C 6.408870 7.594059 8.192740 7.764862 6.644489 24 C 6.519533 7.596167 7.962558 7.367004 6.288577 25 C 7.823674 8.809570 9.055721 8.400729 7.402358 26 C 8.937751 9.958532 10.299255 9.716221 8.710719 27 C 10.163359 11.120310 11.369803 10.743418 9.795652 28 C 10.406238 11.262456 11.340588 10.619192 9.752847 29 C 9.473538 10.266936 10.229638 9.434794 8.609205 30 C 8.149362 9.000995 9.031819 8.254265 7.358833 31 C 11.765646 12.573275 12.590089 11.849721 11.036656 32 H 4.998283 5.238397 5.487041 5.389349 5.084805 33 H 4.298391 5.445203 6.348273 6.238527 5.235433 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396512 2.139392 1.089930 2.176046 3.379842 36 H 3.941335 4.851469 4.839208 3.893142 2.683754 37 H 7.265084 8.455554 9.133487 8.777437 7.672728 38 H 8.977530 10.066469 10.546202 10.052908 9.004665 39 H 11.041191 12.021455 12.331968 11.749559 10.791353 40 H 9.894614 10.590922 10.412872 9.552597 8.817909 41 H 7.491136 8.275763 8.192070 7.338499 6.480726 42 H 4.065607 5.019719 5.101866 4.180154 2.924755 43 H 4.458496 5.693373 6.158406 5.493567 4.178329 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789656 2.423053 0.000000 24 C 3.527179 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792918 29 C 6.471145 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163582 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809199 9.853312 10.012237 11.356736 33 H 4.650645 5.280659 6.621957 7.226261 8.671561 34 H 3.871156 4.583460 6.218050 6.559876 7.927899 35 H 6.001885 7.050706 9.126771 8.863432 9.893443 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206450 4.843943 2.713279 2.746493 2.167053 39 H 8.156372 6.874545 5.057717 4.652330 3.404218 40 H 6.952548 6.189788 5.916055 4.624014 3.405215 41 H 4.474665 3.774770 4.069521 2.667300 2.148976 42 H 2.696266 3.896509 6.103107 5.912479 7.107358 43 H 2.774743 3.498369 5.227445 5.401911 6.716441 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791494 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715638 2.449687 1.429675 2.451555 3.715830 32 H 12.495565 13.745696 13.962548 12.959640 11.630347 33 H 9.524517 10.875722 11.432040 10.739857 9.370661 34 H 8.925908 10.206862 10.590863 9.772330 8.428684 35 H 11.131336 12.154857 12.072786 10.946703 9.804984 36 H 6.253650 7.325371 7.313214 6.220981 4.921862 37 H 2.885788 4.219175 5.267755 5.307460 4.318577 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313233 9.463137 9.570175 8.548678 7.261384 43 H 7.728296 8.978088 9.333032 8.520559 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850731 4.163917 0.000000 34 H 11.976968 5.218743 3.846272 0.000000 35 H 13.277928 6.134402 7.332272 4.261879 0.000000 36 H 8.630447 6.780967 5.428346 4.509916 5.819179 37 H 6.599371 10.693892 7.232765 6.964328 10.051258 38 H 4.576851 12.497768 9.255565 8.835391 11.406631 39 H 2.671842 14.632203 11.594103 11.015894 13.117305 40 H 2.674210 13.300946 11.368310 10.294083 11.072111 41 H 4.594478 10.880506 8.940869 7.885341 8.953251 42 H 10.893352 4.585139 3.830337 4.538531 6.140797 43 H 10.707446 5.131678 2.760705 4.516371 7.241919 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212517 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544391 6.333038 4.960388 4.305216 0.000000 41 H 4.111618 4.802823 4.302178 4.958979 2.478976 42 H 2.670460 7.078028 8.488036 10.397786 8.884610 43 H 3.317046 6.056943 7.692511 9.801878 9.050160 41 42 43 41 H 0.000000 42 H 6.518606 0.000000 43 H 6.679028 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959134970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000069 0.000039 -0.000024 Rot= 1.000000 -0.000001 0.000000 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2442 2008. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000920 0.000000156 0.000000421 2 9 -0.000001495 -0.000001360 0.000000698 3 9 -0.000001248 -0.000000180 -0.000000702 4 8 0.000000072 -0.000000019 0.000000005 5 1 -0.000000338 -0.000000387 0.000000358 6 7 -0.000000952 0.000000137 -0.000000871 7 7 -0.000000955 -0.000000127 -0.000000824 8 7 -0.000001118 0.000000100 -0.000000512 9 7 0.000000536 0.000000154 -0.000000004 10 7 0.000002169 0.000000637 0.000000294 11 6 -0.000001734 -0.000000021 -0.000001003 12 6 -0.000000592 0.000000328 -0.000000364 13 6 -0.000000699 0.000000195 -0.000000389 14 6 -0.000000444 -0.000000031 -0.000000244 15 6 -0.000000705 -0.000000677 0.000000222 16 6 -0.000001000 -0.000000698 0.000000217 17 6 -0.000001274 -0.000000828 0.000000395 18 6 -0.000001601 -0.000001311 0.000000165 19 6 -0.000001820 -0.000000704 -0.000000207 20 6 -0.000001213 -0.000000239 0.000000010 21 6 -0.000000183 0.000000091 -0.000000435 22 6 0.000000158 0.000000114 0.000000254 23 6 0.000001090 0.000000232 0.000000225 24 6 0.000000951 0.000000235 0.000000557 25 6 0.000001262 0.000000421 0.000000165 26 6 0.000001729 0.000000531 0.000000374 27 6 0.000001946 0.000000636 0.000000448 28 6 0.000001751 0.000000434 0.000000195 29 6 0.000001158 0.000000377 0.000000255 30 6 0.000000953 0.000000181 0.000000053 31 6 0.000001744 0.000000729 0.000000686 32 1 -0.000001836 -0.000000141 -0.000000979 33 1 -0.000000360 0.000000171 -0.000000376 34 1 -0.000000770 -0.000000802 0.000000421 35 1 -0.000002108 -0.000001303 0.000000396 36 1 -0.000000422 0.000000105 -0.000000244 37 1 0.000001544 0.000000248 0.000000573 38 1 0.000001926 0.000000396 0.000000558 39 1 0.000002336 0.000000584 0.000000673 40 1 0.000000935 0.000000450 0.000000079 41 1 0.000000544 0.000000296 -0.000000012 42 1 -0.000000767 0.000000414 -0.000000836 43 1 -0.000000095 0.000000475 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000837 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 0.000000074 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= 1.64D-11 DEPred=-1.45D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00258 0.00407 0.00536 0.00698 Eigenvalues --- 0.01189 0.01512 0.01577 0.01714 0.01797 Eigenvalues --- 0.01819 0.01855 0.01915 0.02037 0.02074 Eigenvalues --- 0.02075 0.02108 0.02138 0.02142 0.02178 Eigenvalues --- 0.02181 0.02188 0.02209 0.02215 0.02227 Eigenvalues --- 0.02308 0.02426 0.02451 0.02491 0.02535 Eigenvalues --- 0.02596 0.04173 0.04465 0.04940 0.05481 Eigenvalues --- 0.05549 0.06307 0.06553 0.07186 0.07363 Eigenvalues --- 0.07682 0.08442 0.09442 0.11678 0.12648 Eigenvalues --- 0.15019 0.15719 0.15835 0.15919 0.15954 Eigenvalues --- 0.16000 0.16005 0.16007 0.16061 0.16102 Eigenvalues --- 0.16220 0.16532 0.18845 0.21188 0.22027 Eigenvalues --- 0.22635 0.22979 0.23177 0.23666 0.23699 Eigenvalues --- 0.23911 0.24208 0.24498 0.24798 0.25048 Eigenvalues --- 0.25109 0.25187 0.25522 0.25850 0.26380 Eigenvalues --- 0.27612 0.28626 0.32204 0.33334 0.34365 Eigenvalues --- 0.34462 0.34842 0.34970 0.35216 0.35320 Eigenvalues --- 0.35360 0.35380 0.35449 0.35540 0.35795 Eigenvalues --- 0.35864 0.35962 0.36683 0.36974 0.40147 Eigenvalues --- 0.40428 0.40889 0.41233 0.41848 0.42481 Eigenvalues --- 0.43126 0.44402 0.44918 0.45604 0.46132 Eigenvalues --- 0.46580 0.46663 0.46796 0.47213 0.48771 Eigenvalues --- 0.49365 0.51134 0.51796 0.52407 0.52511 Eigenvalues --- 0.53835 0.54459 0.55438 0.56224 0.57631 Eigenvalues --- 0.60178 0.66437 1.26980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.93879452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.84429860D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56710 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11230 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84287 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08195 0.00000 0.00000 0.00001 0.00001 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10721 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78204 0.00000 0.00000 0.00000 0.00000 1.78204 D21 -0.33331 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41231 0.00000 0.00000 0.00000 0.00000 -2.41231 D23 -1.31223 -0.00000 0.00000 0.00000 0.00000 -1.31223 D24 2.85561 -0.00000 0.00000 0.00000 0.00000 2.85561 D25 0.77661 0.00000 0.00000 0.00000 0.00000 0.77661 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14720 0.00000 0.00000 0.00001 0.00001 1.14721 D31 -0.96932 0.00000 0.00000 0.00001 0.00001 -0.96931 D32 -3.01268 0.00000 0.00000 0.00001 0.00001 -3.01267 D33 -3.04598 -0.00000 0.00000 0.00001 0.00001 -3.04597 D34 1.12069 0.00000 0.00000 0.00001 0.00001 1.12070 D35 -0.92268 0.00000 0.00000 0.00001 0.00001 -0.92267 D36 -0.95617 -0.00000 0.00000 0.00001 0.00001 -0.95616 D37 -3.07270 0.00000 0.00000 0.00001 0.00001 -3.07269 D38 1.16712 0.00000 0.00000 0.00001 0.00001 1.16714 D39 -0.04341 -0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 D45 0.09630 0.00000 0.00000 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-3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05817 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13584 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08992 -0.00000 0.00000 -0.00005 -0.00005 -3.08997 D80 0.05227 -0.00000 0.00000 -0.00005 -0.00005 0.05222 D81 0.06229 -0.00000 0.00000 -0.00005 -0.00005 0.06224 D82 -3.07871 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0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 0.000038 0.000004 NO Predicted change in Energy=-1.063626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353760 7.722904 2 9 0 -0.353518 7.414119 1.484374 3 9 0 2.963314 10.151449 4.811898 4 8 0 2.740268 5.924218 5.048016 5 1 0 1.794823 5.733460 4.986840 6 7 0 5.151503 6.093406 1.618923 7 7 0 4.904622 8.153377 2.518820 8 7 0 4.749088 7.200254 3.462768 9 7 0 1.888314 7.724064 8.746887 10 7 0 -0.113416 9.155270 15.937388 11 6 0 5.144331 7.439325 1.434989 12 6 0 4.894518 5.982186 2.908584 13 6 0 4.423720 7.547760 4.821987 14 6 0 2.926506 7.315732 5.137600 15 6 0 2.019884 8.094271 4.129284 16 6 0 1.196834 7.390921 3.244510 17 6 0 0.432057 8.102556 2.332733 18 6 0 0.409447 9.498745 2.320008 19 6 0 1.253625 10.187268 3.171574 20 6 0 2.052431 9.486098 4.033086 21 6 0 2.575587 7.839578 6.472955 22 6 0 2.212804 7.118830 7.595198 23 6 0 1.762082 5.501671 9.342433 24 6 0 1.641633 6.846400 9.726004 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062510 6.428582 12.129254 27 6 0 0.707190 6.896656 13.383995 28 6 0 0.552437 8.273066 13.593225 29 6 0 0.757190 9.172978 12.538526 30 6 0 1.111744 8.694497 11.288481 31 6 0 0.185243 8.759837 14.886358 32 1 0 5.327063 7.908261 0.477487 33 1 0 4.806028 5.068101 3.477523 34 1 0 1.175385 6.308207 3.204902 35 1 0 -0.315140 9.996481 1.675663 36 1 0 2.591970 8.917315 6.599777 37 1 0 1.604526 4.619034 9.947619 38 1 0 1.182101 5.359792 11.989200 39 1 0 0.550275 6.202918 14.202503 40 1 0 0.637020 10.238034 12.704104 41 1 0 1.271604 9.382210 10.465759 42 1 0 4.678254 8.595881 4.964104 43 1 0 5.011942 6.930217 5.505237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239692 0.000000 5 H 2.791795 4.439286 4.573249 0.966435 0.000000 6 N 6.820482 5.662830 5.608117 4.195397 4.768620 7 N 6.499007 5.409678 3.608209 4.006296 4.649513 8 N 5.296964 5.476894 3.703875 2.859482 3.633451 9 N 2.600736 7.606969 4.746784 4.200824 4.255490 10 N 9.342355 14.559494 11.585989 11.711602 11.630333 11 C 7.249722 5.498129 4.849326 4.596633 5.171540 12 C 5.552908 5.623228 4.973421 3.036663 3.740204 13 C 4.263256 5.829196 2.985311 2.349679 3.198432 14 C 3.325872 4.910631 2.854598 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464174 2.521802 16 C 5.021129 2.345679 3.632860 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176812 3.809729 18 C 7.041101 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800571 2.873011 2.392943 2.693300 22 C 1.769733 6.634409 4.184113 2.862421 2.982866 23 C 1.684113 8.359565 6.602207 4.424637 4.361879 24 C 2.559647 8.498670 6.067835 4.892953 4.870500 25 C 3.989777 9.719745 7.073191 6.352115 6.306130 26 C 4.675928 10.783780 8.427128 7.294737 7.213429 27 C 6.054419 11.958004 9.442702 8.635253 8.546823 28 C 6.759911 12.173037 9.297975 9.128214 9.058862 29 C 6.313272 11.248179 8.094761 8.402070 8.362710 30 C 5.005742 9.995343 6.891817 7.019255 6.996071 31 C 8.183787 13.480149 10.542723 10.552813 10.476171 32 H 8.294704 5.790250 5.422760 5.614060 6.127050 33 H 4.989784 6.008108 5.569253 2.732535 3.433379 34 H 4.729955 2.553587 4.533170 2.448137 1.972141 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657040 37 H 2.417307 9.125401 7.670042 5.196106 5.087974 38 H 4.385974 10.813406 8.811717 7.136280 7.039041 39 H 6.739940 12.807602 10.468864 9.416920 9.311162 40 H 7.149152 11.611977 8.228368 9.035948 9.010430 41 H 4.961147 9.337006 5.951449 6.592923 6.603460 42 H 4.926022 6.230876 2.320340 3.301608 4.063022 43 H 3.913071 6.722325 3.879940 2.526180 3.471428 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933342 6.031610 0.000000 10 N 15.559975 14.361143 13.530786 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521209 12 C 1.319711 2.205921 1.346091 6.793908 14.314244 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338868 3.387122 2.477943 3.777768 11.369276 15 C 4.484686 3.304360 2.948231 4.634288 12.046078 16 C 4.468276 3.854303 3.564057 5.555653 12.881725 17 C 5.178743 4.476722 4.552788 6.588271 13.656221 18 C 5.880047 4.696397 5.041969 6.829445 13.631742 19 C 5.862072 4.229962 4.607093 6.128158 12.880211 20 C 5.190644 3.493442 3.580824 5.035039 12.104244 21 C 5.765942 4.599789 3.767502 2.378330 9.926594 22 C 6.738198 5.838303 4.849366 1.340891 8.896657 23 C 8.455232 7.966730 6.810129 2.304266 7.769150 24 C 8.866282 8.018652 7.000687 1.337840 6.855097 25 C 10.289013 9.327620 8.364665 2.436105 5.384585 26 C 11.282698 10.492721 9.449568 3.714921 4.829027 27 C 12.602145 11.715366 10.717270 4.856175 3.506357 28 C 13.011004 11.899507 11.017666 5.056971 2.591668 29 C 12.166819 10.891983 10.109218 4.213706 3.508636 30 C 10.797485 9.570041 8.758129 2.829223 4.829665 31 C 14.415216 13.251276 12.399976 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957784 16.436617 33 H 2.150582 3.232300 2.132965 6.582810 14.005502 34 H 4.286139 4.216938 3.692370 5.764244 13.110414 35 H 6.717247 5.599452 6.054671 7.747341 14.287936 36 H 6.271729 4.752491 4.176396 2.555202 9.724541 37 H 9.171804 8.863930 7.655342 3.341183 7.707535 38 H 11.128207 10.552221 9.423945 4.074446 5.627806 39 H 13.398873 12.620344 11.574396 5.819621 3.488078 40 H 12.666481 11.238248 10.561226 4.852355 3.491369 41 H 10.204723 8.823984 8.117618 2.466638 5.648761 42 H 4.204353 2.495289 2.051049 4.780510 11.986908 43 H 3.977834 3.228982 2.076943 4.571164 11.834269 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516701 0.000000 14 C 4.317794 3.258823 1.547611 0.000000 15 C 4.177361 3.770217 2.560652 1.563582 0.000000 16 C 4.342746 3.971178 3.595251 2.565387 1.398191 17 C 4.842659 4.974046 4.736830 3.835185 2.397678 18 C 5.238664 5.729614 5.116702 4.363480 2.799917 19 C 5.069961 5.568481 4.443014 3.861284 2.425902 20 C 4.527607 4.649663 3.162678 2.587363 1.395527 21 C 5.669193 4.640268 2.495286 1.476731 2.422080 22 C 6.829695 5.517962 3.572511 2.566697 3.605727 23 C 8.815996 7.171992 5.630740 4.725180 5.827947 24 C 9.020054 7.602983 5.681664 4.787967 5.746610 25 C 10.384104 9.028337 7.001459 6.157608 7.021811 26 C 11.491309 9.995215 8.120742 7.290045 8.227431 27 C 12.757800 11.318313 9.356523 8.550090 9.423753 28 C 13.023183 11.758544 9.614963 8.834607 9.578703 29 C 12.064041 10.956022 8.696537 7.932781 8.571660 30 C 10.720471 9.585859 7.355252 6.559550 7.241484 31 C 14.397070 13.166613 10.987511 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275454 4.930279 33 H 3.147873 1.080312 2.846481 3.367536 4.164744 34 H 4.490496 3.745136 3.834467 2.795863 2.181212 35 H 6.033473 6.691428 6.192931 5.447907 3.884713 36 H 5.947607 5.248011 2.896813 2.194298 2.666087 37 H 9.641012 7.888615 6.541972 5.670634 6.789905 38 H 11.463642 9.829903 8.164817 7.335740 8.364062 39 H 13.625104 12.102636 10.237493 9.437018 10.354068 40 H 12.455584 11.497424 9.149013 8.428143 8.946260 41 H 10.016367 9.044146 6.719614 5.949649 6.509195 42 H 3.742927 3.332167 1.087907 2.176580 2.831160 43 H 4.104099 2.766795 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969102 4.261262 2.989596 22 C 4.476016 5.642013 6.061660 5.468436 4.279991 23 C 6.408857 7.594041 8.192721 7.764848 6.644481 24 C 6.519518 7.596147 7.962537 7.366988 6.288567 25 C 7.823655 8.809546 9.055694 8.400707 7.402344 26 C 8.937719 9.958488 10.299209 9.716187 8.710700 27 C 10.163327 11.120265 11.369755 10.743383 9.795631 28 C 10.406216 11.262426 11.340553 10.619164 9.752829 29 C 9.473529 10.266924 10.229622 9.434778 8.609193 30 C 8.149357 9.000988 9.031807 8.254252 7.358823 31 C 11.765623 12.573243 12.590052 11.849691 11.036637 32 H 4.998284 5.238394 5.487028 5.389329 5.084788 33 H 4.298380 5.445189 6.348258 6.238513 5.235422 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851466 4.839204 3.893139 2.683751 37 H 7.265070 8.455536 9.133468 8.777423 7.672720 38 H 8.977489 10.066413 10.546146 10.052869 9.004644 39 H 11.041151 12.021399 12.331910 11.749517 10.791329 40 H 9.894613 10.590921 10.412867 9.552587 8.817899 41 H 7.491145 8.275776 8.192079 7.338500 6.480722 42 H 4.065614 5.019728 5.101874 4.180163 2.924761 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507104 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597043 7.809201 9.853326 10.012243 11.356740 33 H 4.650652 5.280677 6.621990 7.226289 8.671590 34 H 3.871154 4.583454 6.218038 6.559863 7.927883 35 H 6.001879 7.050693 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206456 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667300 2.148976 42 H 2.696263 3.896508 6.103111 5.912482 7.107361 43 H 2.774750 3.498383 5.227467 5.401933 6.716465 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495581 13.745709 13.962547 12.959626 11.630334 33 H 9.524562 10.875766 11.432071 10.739873 9.370675 34 H 8.925878 10.206832 10.590844 9.772325 8.428682 35 H 11.131280 12.154798 12.072743 10.946681 9.804969 36 H 6.253652 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463154 9.570177 8.548664 7.261368 43 H 7.728341 8.978132 9.333058 8.520567 7.195147 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850762 4.163917 0.000000 34 H 11.976948 5.218754 3.846265 0.000000 35 H 13.277881 6.134391 7.332258 4.261878 0.000000 36 H 8.630444 6.780956 5.428349 4.509915 5.819174 37 H 6.599376 10.693909 7.232801 6.964315 10.051234 38 H 4.576851 12.497797 9.255624 8.835350 11.406562 39 H 2.671842 14.632224 11.594156 11.015856 13.117232 40 H 2.674210 13.300921 11.368317 10.294086 11.072103 41 H 4.594478 10.880480 8.940869 7.885353 8.953260 42 H 10.893354 4.585140 3.830337 4.538539 6.140807 43 H 10.707473 5.131680 2.760706 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670454 7.078032 8.488070 10.397812 8.884584 43 H 3.317053 6.056963 7.692574 9.801933 9.050154 41 42 43 41 H 0.000000 42 H 6.518572 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962987780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000058 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2549 1336. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2485 1737. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 0.000000125 0.000000298 2 9 -0.000001398 -0.000001359 0.000000665 3 9 -0.000001236 -0.000000127 -0.000000569 4 8 0.000000009 -0.000000186 -0.000000017 5 1 -0.000000099 -0.000000320 0.000000393 6 7 -0.000001083 -0.000000003 -0.000000626 7 7 -0.000001545 0.000000168 -0.000000884 8 7 -0.000000618 0.000000067 -0.000000838 9 7 0.000000500 0.000000164 -0.000000080 10 7 0.000002099 0.000000672 0.000000395 11 6 -0.000001343 0.000000028 -0.000000631 12 6 -0.000000891 0.000000097 -0.000000484 13 6 -0.000000654 0.000000216 -0.000000579 14 6 -0.000000413 0.000000169 -0.000000232 15 6 -0.000000755 -0.000000667 0.000000150 16 6 -0.000000957 -0.000000683 0.000000245 17 6 -0.000001470 -0.000001031 0.000000459 18 6 -0.000001714 -0.000001091 0.000000245 19 6 -0.000001685 -0.000000714 -0.000000103 20 6 -0.000001228 -0.000000304 -0.000000310 21 6 -0.000000197 -0.000000020 -0.000000204 22 6 0.000000354 0.000000194 0.000000198 23 6 0.000001313 0.000000236 0.000000335 24 6 0.000000828 0.000000218 0.000000359 25 6 0.000001209 0.000000410 0.000000241 26 6 0.000001734 0.000000437 0.000000435 27 6 0.000001933 0.000000622 0.000000547 28 6 0.000001675 0.000000465 0.000000315 29 6 0.000001140 0.000000417 0.000000228 30 6 0.000000956 0.000000277 0.000000096 31 6 0.000001908 0.000000622 0.000000409 32 1 -0.000001840 -0.000000108 -0.000000911 33 1 -0.000000339 0.000000139 -0.000000345 34 1 -0.000000723 -0.000000754 0.000000473 35 1 -0.000002046 -0.000001335 0.000000349 36 1 -0.000000423 0.000000067 -0.000000290 37 1 0.000001574 0.000000271 0.000000580 38 1 0.000001960 0.000000439 0.000000560 39 1 0.000002347 0.000000607 0.000000631 40 1 0.000000941 0.000000415 0.000000057 41 1 0.000000537 0.000000274 -0.000000011 42 1 -0.000000783 0.000000360 -0.000000878 43 1 -0.000000209 0.000000528 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000832 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 0.000000037 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 DE= -4.96D-11 DEPred=-1.06D-11 R= 4.66D+00 Trust test= 4.66D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00256 0.00414 0.00515 0.00686 Eigenvalues --- 0.01205 0.01515 0.01577 0.01713 0.01799 Eigenvalues --- 0.01819 0.01878 0.01930 0.02038 0.02073 Eigenvalues --- 0.02075 0.02107 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02192 0.02209 0.02215 0.02230 Eigenvalues --- 0.02305 0.02427 0.02463 0.02505 0.02532 Eigenvalues --- 0.02593 0.04141 0.04533 0.04948 0.05504 Eigenvalues --- 0.05591 0.06355 0.06563 0.07212 0.07352 Eigenvalues --- 0.07667 0.08442 0.09425 0.11676 0.12672 Eigenvalues --- 0.15029 0.15728 0.15819 0.15922 0.15963 Eigenvalues --- 0.15999 0.16005 0.16008 0.16062 0.16103 Eigenvalues --- 0.16215 0.16579 0.18900 0.21246 0.22027 Eigenvalues --- 0.22640 0.22969 0.23137 0.23669 0.23764 Eigenvalues --- 0.23919 0.24218 0.24499 0.24825 0.25072 Eigenvalues --- 0.25119 0.25184 0.25541 0.25852 0.26404 Eigenvalues --- 0.27624 0.28644 0.32121 0.33241 0.34347 Eigenvalues --- 0.34433 0.34866 0.34971 0.35218 0.35322 Eigenvalues --- 0.35363 0.35383 0.35449 0.35541 0.35797 Eigenvalues --- 0.35857 0.35959 0.36651 0.37039 0.40188 Eigenvalues --- 0.40339 0.40965 0.41228 0.41847 0.42482 Eigenvalues --- 0.43140 0.44472 0.44965 0.45630 0.46207 Eigenvalues --- 0.46587 0.46675 0.46825 0.47223 0.48787 Eigenvalues --- 0.49327 0.50942 0.51780 0.52416 0.52498 Eigenvalues --- 0.53781 0.54462 0.55421 0.56374 0.57802 Eigenvalues --- 0.60161 0.66143 1.27048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.74902286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.60347849D-04 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 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56710 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11230 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-3.109926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199661 5.353763 7.722900 2 9 0 -0.353510 7.414131 1.484359 3 9 0 2.963312 10.151453 4.811899 4 8 0 2.740259 5.924222 5.048013 5 1 0 1.794813 5.733466 4.986837 6 7 0 5.151508 6.093390 1.618936 7 7 0 4.904628 8.153366 2.518823 8 7 0 4.749087 7.200248 3.462774 9 7 0 1.888307 7.724067 8.746886 10 7 0 -0.113403 9.155262 15.937394 11 6 0 5.144342 7.439309 1.434997 12 6 0 4.894515 5.982176 2.908596 13 6 0 4.423715 7.547761 4.821990 14 6 0 2.926499 7.315736 5.137598 15 6 0 2.019882 8.094277 4.129279 16 6 0 1.196834 7.390930 3.244502 17 6 0 0.432062 8.102566 2.332723 18 6 0 0.409453 9.498755 2.319999 19 6 0 1.253630 10.187276 3.171568 20 6 0 2.052432 9.486104 4.033082 21 6 0 2.575578 7.839581 6.472953 22 6 0 2.212795 7.118834 7.595196 23 6 0 1.762076 5.501673 9.342430 24 6 0 1.641628 6.846402 9.726002 25 6 0 1.267528 7.319210 11.067517 26 6 0 1.062538 6.428582 12.129260 27 6 0 0.707222 6.896654 13.384003 28 6 0 0.552444 8.273062 13.593228 29 6 0 0.757167 9.172974 12.538524 30 6 0 1.111719 8.694495 11.288477 31 6 0 0.185253 8.759831 14.886363 32 1 0 5.327081 7.908239 0.477494 33 1 0 4.806018 5.068094 3.477539 34 1 0 1.175384 6.308215 3.204894 35 1 0 -0.315130 9.996493 1.675651 36 1 0 2.591961 8.917318 6.599776 37 1 0 1.604519 4.619036 9.947615 38 1 0 1.182151 5.359794 11.989209 39 1 0 0.550330 6.202917 14.202516 40 1 0 0.636979 10.238028 12.704099 41 1 0 1.271556 9.382208 10.465750 42 1 0 4.678249 8.595882 4.964102 43 1 0 5.011932 6.930220 5.505245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820471 5.662834 5.608127 4.195392 4.768616 7 N 6.499003 5.409676 3.608221 4.006293 4.649511 8 N 5.296957 5.476894 3.703883 2.859478 3.633449 9 N 2.600736 7.606977 4.746784 4.200823 4.255490 10 N 9.342354 14.559513 11.585992 11.711602 11.630334 11 C 7.249715 5.498131 4.849339 4.596628 5.171538 12 C 5.552897 5.623229 4.973427 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198431 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092858 4.176811 3.809730 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369596 4.889248 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634414 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424636 4.361879 24 C 2.559647 8.498681 6.067835 4.892953 4.870501 25 C 3.989777 9.719758 7.073191 6.352114 6.306131 26 C 4.675927 10.783804 8.427128 7.294737 7.213433 27 C 6.054418 11.958029 9.442702 8.635253 8.546827 28 C 6.759910 12.173054 9.297977 9.128213 9.058863 29 C 6.313271 11.248186 8.094765 8.402070 8.362708 30 C 5.005742 9.995347 6.891820 7.019255 6.996068 31 C 8.183786 13.480167 10.542725 10.552813 10.476172 32 H 8.294698 5.790253 5.422775 5.614056 6.127049 33 H 4.989768 6.008110 5.569257 2.732527 3.433373 34 H 4.729957 2.553587 4.533170 2.448136 1.972143 35 H 8.027972 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374697 3.657038 37 H 2.417308 9.125412 7.670041 5.196106 5.087974 38 H 4.385973 10.813438 8.811714 7.136279 7.039048 39 H 6.739939 12.807634 10.468863 9.416920 9.311168 40 H 7.149151 11.611978 8.228373 9.035948 9.010426 41 H 4.961147 9.337000 5.951454 6.592922 6.603454 42 H 4.926023 6.230871 2.320339 3.301608 4.063021 43 H 3.913066 6.722326 3.879937 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933344 6.031607 0.000000 10 N 15.559967 14.361145 13.530781 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521208 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675915 12.112874 14 C 4.338868 3.387123 2.477943 3.777768 11.369277 15 C 4.484691 3.304364 2.948233 4.634291 12.046085 16 C 4.468279 3.854303 3.564057 5.555659 12.881735 17 C 5.178750 4.476724 4.552790 6.588277 13.656236 18 C 5.880058 4.696402 5.041973 6.829451 13.631758 19 C 5.862083 4.229970 4.607099 6.128164 12.880224 20 C 5.190653 3.493450 3.580829 5.035043 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738193 5.838303 4.849363 1.340891 8.896657 23 C 8.455220 7.966726 6.810121 2.304266 7.769150 24 C 8.866274 8.018651 7.000682 1.337840 6.855097 25 C 10.289005 9.327620 8.364659 2.436105 5.384585 26 C 11.282683 10.492714 9.449556 3.714921 4.829027 27 C 12.602131 11.715361 10.717259 4.856175 3.506357 28 C 13.010996 11.899508 11.017661 5.056972 2.591668 29 C 12.166818 10.891989 10.109219 4.213707 3.508636 30 C 10.797484 9.570048 8.758131 2.829224 4.829665 31 C 14.415208 13.251278 12.399971 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232301 2.132965 6.582798 14.005485 34 H 4.286137 4.216934 3.692367 5.764249 13.110424 35 H 6.717258 5.599458 6.054675 7.747349 14.287956 36 H 6.271731 4.752497 4.176398 2.555202 9.724543 37 H 9.171791 8.863925 7.655333 3.341183 7.707533 38 H 11.128186 10.552208 9.423927 4.074445 5.627806 39 H 13.398855 12.620335 11.574381 5.819620 3.488078 40 H 12.666484 11.238260 10.561232 4.852356 3.491369 41 H 10.204728 8.823997 8.117626 2.466639 5.648761 42 H 4.204352 2.495288 2.051049 4.780511 11.986908 43 H 3.977834 3.228981 2.076943 4.571155 11.834256 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516701 0.000000 14 C 4.317795 3.258821 1.547610 0.000000 15 C 4.177367 3.770219 2.560652 1.563581 0.000000 16 C 4.342749 3.971179 3.595250 2.565387 1.398191 17 C 4.842666 4.974050 4.736829 3.835185 2.397678 18 C 5.238676 5.729621 5.116701 4.363480 2.799917 19 C 5.069975 5.568488 4.443013 3.861283 2.425902 20 C 4.527618 4.649668 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422081 22 C 6.829694 5.517955 3.572508 2.566697 3.605729 23 C 8.815989 7.171978 5.630735 4.725179 5.827950 24 C 9.020051 7.602972 5.681659 4.787967 5.746614 25 C 10.384101 9.028327 7.001454 6.157608 7.021817 26 C 11.491299 9.995197 8.120731 7.290044 8.227438 27 C 12.757792 11.318297 9.356513 8.550089 9.423762 28 C 13.023182 11.758533 9.614958 8.834608 9.578709 29 C 12.064046 10.956018 8.696538 7.932782 8.571664 30 C 10.720476 9.585855 7.355254 6.559551 7.241487 31 C 14.397069 13.166602 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452040 5.275455 4.930285 33 H 3.147873 1.080312 2.846481 3.367533 4.164745 34 H 4.490494 3.745134 3.834465 2.795863 2.181211 35 H 6.033485 6.691434 6.192930 5.447907 3.884714 36 H 5.947613 5.248011 2.896814 2.194298 2.666088 37 H 9.641004 7.888600 6.541967 5.670634 6.789909 38 H 11.463626 9.829880 8.164801 7.335737 8.364071 39 H 13.625093 12.102615 10.237479 9.437017 10.354077 40 H 12.455593 11.497424 9.149019 8.428145 8.946263 41 H 10.016378 9.044149 6.719623 5.949651 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766796 1.092792 2.152398 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476019 5.642017 6.061664 5.468439 4.279993 23 C 6.408863 7.594049 8.192729 7.764853 6.644484 24 C 6.519525 7.596155 7.962545 7.366994 6.288571 25 C 7.823664 8.809556 9.055705 8.400715 7.402350 26 C 8.937734 9.958507 10.299228 9.716201 8.710708 27 C 10.163342 11.120284 11.369775 10.743398 9.795640 28 C 10.406226 11.262439 11.340568 10.619175 9.752837 29 C 9.473533 10.266929 10.229628 9.434784 8.609198 30 C 8.149360 9.000991 9.031811 8.254257 7.358827 31 C 11.765633 12.573257 12.590068 11.849703 11.036645 32 H 4.998288 5.238402 5.487042 5.389346 5.084800 33 H 4.298381 5.445192 6.348263 6.238518 5.235425 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941333 4.851467 4.839205 3.893139 2.683752 37 H 7.265076 8.455544 9.133476 8.777428 7.672723 38 H 8.977507 10.066437 10.546170 10.052885 9.004653 39 H 11.041169 12.021424 12.331935 11.749535 10.791339 40 H 9.894614 10.590922 10.412868 9.552590 8.817904 41 H 7.491142 8.275770 8.192074 7.338498 6.480724 42 H 4.065610 5.019723 5.101870 4.180159 2.924757 43 H 4.458496 5.693374 6.158407 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597046 7.809201 9.853320 10.012242 11.356739 33 H 4.650646 5.280666 6.621972 7.226274 8.671574 34 H 3.871154 4.583456 6.218043 6.559869 7.927890 35 H 6.001881 7.050698 9.126757 8.863416 9.893422 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746494 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667300 2.148976 42 H 2.696265 3.896510 6.103110 5.912482 7.107361 43 H 2.774747 3.498377 5.227457 5.401923 6.716453 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495575 13.745704 13.962548 12.959634 11.630341 33 H 9.524539 10.875743 11.432055 10.739863 9.370666 34 H 8.925891 10.206845 10.590853 9.772328 8.428683 35 H 11.131303 12.154823 12.072761 10.946690 9.804974 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463147 9.570177 8.548671 7.261376 43 H 7.728320 8.978112 9.333045 8.520562 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850745 4.163917 0.000000 34 H 11.976957 5.218753 3.846263 0.000000 35 H 13.277901 6.134405 7.332263 4.261879 0.000000 36 H 8.630445 6.780963 5.428346 4.509915 5.819176 37 H 6.599374 10.693901 7.232781 6.964321 10.051243 38 H 4.576851 12.497784 9.255594 8.835369 11.406591 39 H 2.671842 14.632215 11.594129 11.015873 13.117263 40 H 2.674210 13.300934 11.368311 10.294085 11.072105 41 H 4.594478 10.880494 8.940866 7.885348 8.953255 42 H 10.893354 4.585138 3.830338 4.538535 6.140802 43 H 10.707459 5.131679 2.760708 4.516371 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670458 7.078031 8.488056 10.397802 8.884596 43 H 3.317049 6.056954 7.692545 9.801907 9.050155 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679017 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960805993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000026 0.000015 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3222 1010. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000868 0.000000060 0.000000208 2 9 -0.000001444 -0.000001314 0.000000781 3 9 -0.000001213 -0.000000144 -0.000000659 4 8 0.000000032 -0.000000097 0.000000057 5 1 -0.000000247 -0.000000370 0.000000361 6 7 -0.000001037 0.000000085 -0.000000725 7 7 -0.000001182 -0.000000002 -0.000000770 8 7 -0.000000989 0.000000135 -0.000000549 9 7 0.000000435 0.000000323 0.000000152 10 7 0.000002127 0.000000660 0.000000354 11 6 -0.000001576 -0.000000097 -0.000000921 12 6 -0.000000651 0.000000245 -0.000000497 13 6 -0.000000593 0.000000234 -0.000000584 14 6 -0.000000309 -0.000000113 -0.000000410 15 6 -0.000000885 -0.000000378 0.000000052 16 6 -0.000001065 -0.000000792 0.000000203 17 6 -0.000001274 -0.000000861 0.000000374 18 6 -0.000001482 -0.000000781 0.000000393 19 6 -0.000001769 -0.000001638 -0.000000177 20 6 -0.000001424 0.000000093 -0.000000284 21 6 -0.000000138 0.000000134 -0.000000348 22 6 0.000000219 -0.000000021 0.000000238 23 6 0.000001106 0.000000255 0.000000480 24 6 0.000000972 0.000000146 0.000000373 25 6 0.000001235 0.000000372 0.000000232 26 6 0.000001711 0.000000483 0.000000442 27 6 0.000001960 0.000000479 0.000000432 28 6 0.000001710 0.000000486 0.000000263 29 6 0.000001179 0.000000447 0.000000141 30 6 0.000000945 0.000000290 0.000000103 31 6 0.000001809 0.000000701 0.000000614 32 1 -0.000001848 -0.000000117 -0.000000933 33 1 -0.000000336 0.000000173 -0.000000384 34 1 -0.000000716 -0.000000787 0.000000434 35 1 -0.000002041 -0.000001368 0.000000408 36 1 -0.000000419 0.000000189 -0.000000262 37 1 0.000001547 0.000000250 0.000000573 38 1 0.000001928 0.000000428 0.000000563 39 1 0.000002326 0.000000590 0.000000665 40 1 0.000000946 0.000000451 0.000000080 41 1 0.000000552 0.000000286 -0.000000006 42 1 -0.000000797 0.000000407 -0.000000812 43 1 -0.000000171 0.000000481 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000079 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= 4.55D-13 DEPred=-3.11D-12 R=-1.46D-01 Trust test=-1.46D-01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00263 0.00419 0.00506 0.00661 Eigenvalues --- 0.01193 0.01515 0.01581 0.01715 0.01798 Eigenvalues --- 0.01822 0.01859 0.01916 0.02041 0.02073 Eigenvalues --- 0.02075 0.02104 0.02138 0.02143 0.02180 Eigenvalues --- 0.02181 0.02195 0.02209 0.02215 0.02239 Eigenvalues --- 0.02313 0.02425 0.02458 0.02494 0.02532 Eigenvalues --- 0.02604 0.04174 0.04544 0.04939 0.05490 Eigenvalues --- 0.05575 0.06328 0.06565 0.07164 0.07386 Eigenvalues --- 0.07655 0.08442 0.09389 0.11618 0.12646 Eigenvalues --- 0.14999 0.15728 0.15814 0.15915 0.15968 Eigenvalues --- 0.15999 0.16006 0.16008 0.16062 0.16088 Eigenvalues --- 0.16204 0.16522 0.18938 0.21251 0.22031 Eigenvalues --- 0.22644 0.22985 0.23133 0.23674 0.23684 Eigenvalues --- 0.23911 0.24156 0.24524 0.24801 0.25030 Eigenvalues --- 0.25120 0.25180 0.25563 0.25855 0.26386 Eigenvalues --- 0.27573 0.28630 0.32030 0.33311 0.34314 Eigenvalues --- 0.34406 0.34846 0.34974 0.35212 0.35324 Eigenvalues --- 0.35363 0.35384 0.35448 0.35544 0.35798 Eigenvalues --- 0.35861 0.35969 0.36582 0.36997 0.40194 Eigenvalues --- 0.40334 0.40922 0.41267 0.41841 0.42487 Eigenvalues --- 0.43261 0.44587 0.45144 0.45568 0.46136 Eigenvalues --- 0.46593 0.46648 0.46811 0.47539 0.48551 Eigenvalues --- 0.49359 0.50985 0.51735 0.52285 0.52427 Eigenvalues --- 0.53719 0.54463 0.55618 0.56341 0.57930 Eigenvalues --- 0.60099 0.66256 1.27072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.17977013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.31518510D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56710 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07415 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00001 0.00001 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86532 -0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76280 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78204 -0.00000 0.00000 0.00001 0.00001 1.78205 D21 -0.33330 0.00000 0.00000 0.00001 0.00001 -0.33329 D22 -2.41230 0.00000 0.00000 0.00001 0.00001 -2.41230 D23 -1.31223 -0.00000 0.00000 0.00001 0.00001 -1.31222 D24 2.85561 0.00000 0.00000 0.00001 0.00001 2.85562 D25 0.77661 0.00000 0.00000 0.00001 0.00001 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00874 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D30 1.14721 0.00000 0.00000 0.00001 0.00001 1.14721 D31 -0.96931 0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01268 0.00000 0.00000 0.00001 0.00001 -3.01267 D33 -3.04597 -0.00000 0.00000 0.00001 0.00001 -3.04597 D34 1.12069 0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00001 0.00001 -0.92266 D36 -0.95617 -0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00001 0.00001 1.16714 D39 -0.04341 -0.00000 0.00000 0.00001 0.00001 -0.04340 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12714 D41 2.00224 0.00000 0.00000 0.00001 0.00001 2.00225 D42 -1.08150 0.00000 0.00000 0.00001 0.00001 -1.08149 D43 -2.17860 0.00000 0.00000 0.00001 0.00001 -2.17860 D44 1.02084 0.00000 0.00000 0.00001 0.00001 1.02085 D45 0.09630 -0.00000 0.00000 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0.06218 D82 -3.07874 -0.00000 0.00000 -0.00008 -0.00008 -3.07882 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13637 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.668550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199698 5.353757 7.722910 2 9 0 -0.353540 7.414088 1.484408 3 9 0 2.963309 10.151448 4.811892 4 8 0 2.740296 5.924215 5.048020 5 1 0 1.794852 5.733448 4.986848 6 7 0 5.151499 6.093426 1.618906 7 7 0 4.904620 8.153395 2.518810 8 7 0 4.749092 7.200269 3.462756 9 7 0 1.888326 7.724062 8.746888 10 7 0 -0.113439 9.155279 15.937376 11 6 0 5.144325 7.439346 1.434977 12 6 0 4.894521 5.982202 2.908569 13 6 0 4.423732 7.547773 4.821978 14 6 0 2.926522 7.315731 5.137601 15 6 0 2.019885 8.094262 4.129292 16 6 0 1.196830 7.390905 3.244528 17 6 0 0.432040 8.102532 2.332757 18 6 0 0.409422 9.498722 2.320027 19 6 0 1.253606 10.187251 3.171582 20 6 0 2.052424 9.486089 4.033090 21 6 0 2.575605 7.839575 6.472958 22 6 0 2.212823 7.118828 7.595201 23 6 0 1.762099 5.501669 9.342437 24 6 0 1.641642 6.846398 9.726005 25 6 0 1.267531 7.319210 11.067516 26 6 0 1.062441 6.428579 12.129237 27 6 0 0.707114 6.896656 13.383976 28 6 0 0.552426 8.273071 13.593218 29 6 0 0.757249 9.172986 12.538535 30 6 0 1.111808 8.694502 11.288492 31 6 0 0.185225 8.759845 14.886349 32 1 0 5.327051 7.908284 0.477474 33 1 0 4.806034 5.068115 3.477506 34 1 0 1.175387 6.308190 3.204924 35 1 0 -0.315174 9.996452 1.675688 36 1 0 2.591984 8.917313 6.599779 37 1 0 1.604547 4.619031 9.947623 38 1 0 1.181976 5.359784 11.989172 39 1 0 0.550143 6.202916 14.202471 40 1 0 0.637129 10.238046 12.704123 41 1 0 1.271722 9.382217 10.465782 42 1 0 4.678256 8.595896 4.964092 43 1 0 5.011964 6.930235 5.505224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048609 0.000000 3 F 5.663476 5.437534 0.000000 4 O 2.787957 4.948825 4.239692 0.000000 5 H 2.791791 4.439283 4.573251 0.966435 0.000000 6 N 6.820491 5.662834 5.608108 4.195397 4.768616 7 N 6.499017 5.409695 3.608203 4.006300 4.649517 8 N 5.296973 5.476900 3.703869 2.859482 3.633449 9 N 2.600736 7.606949 4.746787 4.200825 4.255488 10 N 9.342356 14.559453 11.585988 11.711603 11.630329 11 C 7.249732 5.498145 4.849318 4.596636 5.171542 12 C 5.552918 5.623226 4.973412 3.036659 3.740197 13 C 4.263266 5.829199 2.985307 2.349679 3.198431 14 C 3.325873 4.910632 2.854599 1.406777 1.951159 15 C 4.522919 3.618175 2.363896 2.464175 2.521802 16 C 5.021117 2.345678 3.632860 2.790349 2.477998 17 C 6.303501 1.345655 4.092858 4.176812 3.809727 18 C 7.041091 2.371933 3.627365 5.064782 4.817534 19 C 6.706142 3.622141 2.369595 4.889247 4.839886 20 C 5.541898 4.071563 1.370747 3.766988 3.880504 21 C 2.807664 5.800565 2.873014 2.392943 2.693300 22 C 1.769733 6.634395 4.184116 2.862422 2.982865 23 C 1.684114 8.359539 6.602211 4.424639 4.361874 24 C 2.559647 8.498644 6.067839 4.892955 4.870496 25 C 3.989778 9.719713 7.073194 6.352116 6.306126 26 C 4.675930 10.783720 8.427135 7.294739 7.213415 27 C 6.054421 11.957944 9.442706 8.635255 8.546810 28 C 6.759913 12.172999 9.297975 9.128215 9.058858 29 C 6.313273 11.248169 8.094758 8.402071 8.362715 30 C 5.005743 9.995338 6.891814 7.019256 6.996078 31 C 8.183788 13.480109 10.542722 10.552815 10.476167 32 H 8.294714 5.790272 5.422751 5.614064 6.127054 33 H 4.989793 6.008098 5.569245 2.732526 3.433366 34 H 4.729942 2.553587 4.533171 2.448138 1.972136 35 H 8.027956 2.589723 4.539630 6.106687 5.795618 36 H 3.756892 6.091208 2.203977 3.374698 3.657042 37 H 2.417307 9.125374 7.670046 5.196108 5.087968 38 H 4.385976 10.813327 8.811728 7.136283 7.039018 39 H 6.739942 12.807526 10.468871 9.416922 9.311144 40 H 7.149152 11.611984 8.228361 9.035948 9.010441 41 H 4.961147 9.337028 5.951442 6.592924 6.603476 42 H 4.926032 6.230878 2.320334 3.301608 4.063021 43 H 3.913087 6.722329 3.879936 2.526180 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007209 6.933348 6.031616 0.000000 10 N 15.559983 14.361149 13.530795 7.599905 0.000000 11 C 1.358448 1.319856 2.079725 8.009160 15.521214 12 C 1.319711 2.205922 1.346091 6.793913 14.314255 13 C 3.592274 2.429529 1.440174 4.675926 12.112889 14 C 4.338867 3.387125 2.477942 3.777769 11.369276 15 C 4.484683 3.304367 2.948230 4.634280 12.046065 16 C 4.468278 3.854317 3.564061 5.555639 12.881700 17 C 5.178743 4.476736 4.552792 6.588254 13.656188 18 C 5.880042 4.696405 5.041968 6.829430 13.631710 19 C 5.862062 4.229962 4.607088 6.128149 12.880189 20 C 5.190636 3.493442 3.580820 5.035034 12.104232 21 C 5.765942 4.599791 3.767502 2.378330 9.926593 22 C 6.738202 5.838309 4.849371 1.340891 8.896657 23 C 8.455243 7.966742 6.810141 2.304266 7.769153 24 C 8.866291 8.018661 7.000697 1.337840 6.855098 25 C 10.289022 9.327628 8.364675 2.436104 5.384586 26 C 11.282721 10.492742 9.449593 3.714923 4.829027 27 C 12.602166 11.715386 10.717293 4.856176 3.506357 28 C 13.011013 11.899513 11.017675 5.056971 2.591668 29 C 12.166816 10.891976 10.109213 4.213704 3.508636 30 C 10.797481 9.570034 8.758123 2.829220 4.829665 31 C 14.415224 13.251282 12.399985 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582815 14.005516 34 H 4.286146 4.216955 3.692378 5.764229 13.110389 35 H 6.717242 5.599460 6.054670 7.747324 14.287897 36 H 6.271725 4.752490 4.176394 2.555203 9.724539 37 H 9.171817 8.863941 7.655354 3.341184 7.707540 38 H 11.128241 10.552255 9.423984 4.074450 5.627805 39 H 13.398901 12.620371 11.574427 5.819622 3.488078 40 H 12.666469 11.238231 10.561211 4.852352 3.491369 41 H 10.204707 8.823963 8.117597 2.466633 5.648761 42 H 4.204352 2.495286 2.051049 4.780518 11.986918 43 H 3.977837 3.228980 2.076944 4.571177 11.834288 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177364 3.770211 2.560653 1.563583 0.000000 16 C 4.342757 3.971175 3.595254 2.565388 1.398191 17 C 4.842670 4.974042 4.736832 3.835186 2.397677 18 C 5.238668 5.729607 5.116702 4.363481 2.799917 19 C 5.069957 5.568471 4.443011 3.861283 2.425900 20 C 4.527604 4.649654 3.162675 2.587364 1.395527 21 C 5.669194 4.640267 2.495287 1.476731 2.422078 22 C 6.829700 5.517966 3.572518 2.566697 3.605722 23 C 8.816007 7.172004 5.630753 4.725182 5.827939 24 C 9.020063 7.602993 5.681675 4.787968 5.746602 25 C 10.384112 9.028348 7.001471 6.157609 7.021802 26 C 11.491329 9.995240 8.120771 7.290049 8.227414 27 C 12.757818 11.318337 9.356549 8.550092 9.423736 28 C 13.023190 11.758554 9.614974 8.834607 9.578691 29 C 12.064035 10.956020 8.696532 7.932778 8.571655 30 C 10.720465 9.585855 7.355245 6.559547 7.241481 31 C 14.397076 13.166624 10.987521 10.229284 10.932669 32 H 1.081713 3.131628 4.452040 5.275456 4.930284 33 H 3.147873 1.080312 2.846482 3.367530 4.164735 34 H 4.490512 3.745137 3.834471 2.795864 2.181212 35 H 6.033478 6.691421 6.192931 5.447908 3.884713 36 H 5.947605 5.248007 2.896811 2.194298 2.666086 37 H 9.641024 7.888627 6.541985 5.670636 6.789898 38 H 11.463674 9.829942 8.164861 7.335747 8.364041 39 H 13.625130 12.102668 10.237528 9.437022 10.354046 40 H 12.455569 11.497412 9.148997 8.428137 8.946259 41 H 10.016350 9.044128 6.719590 5.949643 6.509201 42 H 3.742924 3.332168 1.087907 2.176580 2.831159 43 H 4.104099 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797873 2.392624 1.382702 0.000000 20 C 2.396595 2.725987 2.373646 1.368186 0.000000 21 C 3.539079 4.669613 4.969099 4.261261 2.989596 22 C 4.476006 5.642002 6.061651 5.468430 4.279988 23 C 6.408840 7.594021 8.192704 7.764837 6.644476 24 C 6.519500 7.596126 7.962518 7.366976 6.288561 25 C 7.823635 8.809521 9.055671 8.400692 7.402336 26 C 8.937684 9.958442 10.299166 9.716159 8.710686 27 C 10.163291 11.120218 11.369711 10.743354 9.795616 28 C 10.406193 11.262396 11.340525 10.619145 9.752818 29 C 9.473521 10.266915 10.229613 9.434771 8.609188 30 C 8.149353 9.000984 9.031804 8.254250 7.358820 31 C 11.765599 12.573212 12.590021 11.849670 11.036625 32 H 4.998299 5.238409 5.487036 5.389328 5.084786 33 H 4.298370 5.445178 6.348246 6.238500 5.235411 34 H 1.083651 2.129062 3.398417 3.879992 3.399131 35 H 3.396511 2.139393 1.089930 2.176045 3.379842 36 H 3.941330 4.851464 4.839203 3.893139 2.683752 37 H 7.265053 8.455515 9.133450 8.777412 7.672714 38 H 8.977442 10.066351 10.546090 10.052833 9.004628 39 H 11.041106 12.021340 12.331853 11.749481 10.791311 40 H 9.894615 10.590926 10.412872 9.552589 8.817898 41 H 7.491158 8.275794 8.192098 7.338513 6.480727 42 H 4.065615 5.019729 5.101873 4.180158 2.924756 43 H 4.458498 5.693375 6.158408 5.493567 4.178330 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789658 2.423053 0.000000 24 C 3.527181 2.222789 1.403542 0.000000 25 C 4.805393 3.604261 2.554203 1.470769 0.000000 26 C 6.022796 4.728351 3.019096 2.507104 1.400906 27 C 7.220978 5.985518 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216620 4.263464 2.792919 29 C 6.471138 5.547504 4.970245 3.755727 2.420903 30 C 5.105191 4.163578 3.795286 2.477414 1.401609 31 C 8.794655 7.743702 6.620967 5.693116 4.222594 32 H 6.597045 7.809206 9.853337 10.012251 11.356746 33 H 4.650649 5.280680 6.622003 7.226300 8.671602 34 H 3.871149 4.583442 6.218019 6.559844 7.927862 35 H 6.001876 7.050682 9.126728 8.863383 9.893382 36 H 1.085297 2.090258 4.458420 3.868479 4.926336 37 H 4.836130 3.486096 1.081721 2.238672 2.942568 38 H 6.206463 4.843951 2.713279 2.746496 2.167053 39 H 8.156379 6.874548 5.057718 4.652331 3.404218 40 H 6.952537 6.189783 5.916059 4.624014 3.405215 41 H 4.474651 3.774763 4.069525 2.667300 2.148976 42 H 2.696264 3.896515 6.103124 5.912494 7.107373 43 H 2.774752 3.498394 5.227488 5.401953 6.716485 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451556 3.715830 32 H 12.495600 13.745726 13.962551 12.959620 11.630327 33 H 9.524590 10.875792 11.432084 10.739873 9.370672 34 H 8.925840 10.206794 10.590821 9.772317 8.428677 35 H 11.131228 12.154744 12.072708 10.946672 9.804966 36 H 6.253656 7.325375 7.313210 6.220968 4.921849 37 H 2.885790 4.219180 5.267764 5.307471 4.318586 38 H 1.084541 2.129071 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157948 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313284 9.463182 9.570188 8.548656 7.261358 43 H 7.728386 8.978172 9.333077 8.520563 7.195140 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850775 4.163917 0.000000 34 H 11.976924 5.218774 3.846257 0.000000 35 H 13.277844 6.134400 7.332245 4.261879 0.000000 36 H 8.630442 6.780954 5.428345 4.509912 5.819173 37 H 6.599381 10.693920 7.232814 6.964296 10.051213 38 H 4.576850 12.497827 9.255665 8.835300 11.406494 39 H 2.671842 14.632247 11.594190 11.015809 13.117163 40 H 2.674211 13.300906 11.368307 10.294089 11.072110 41 H 4.594478 10.880463 8.940853 7.885365 8.953283 42 H 10.893364 4.585137 3.830339 4.538542 6.140805 43 H 10.707492 5.131678 2.760713 4.516375 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536995 0.000000 38 H 6.609818 2.212512 0.000000 39 H 8.326944 4.660922 2.451280 0.000000 40 H 6.544373 6.333050 4.960388 4.305216 0.000000 41 H 4.111595 4.802833 4.302178 4.958979 2.478975 42 H 2.670451 7.078045 8.488118 10.397851 8.884562 43 H 3.317051 6.056984 7.692640 9.801987 9.050134 41 42 43 41 H 0.000000 42 H 6.518541 0.000000 43 H 6.678979 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167026 0.0585116 0.0554096 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5964289873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000083 -0.000048 0.000028 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2980 2942. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 0.000000236 0.000000425 2 9 -0.000001460 -0.000001416 0.000000584 3 9 -0.000001218 -0.000000148 -0.000000599 4 8 0.000000022 -0.000000153 -0.000000015 5 1 -0.000000114 -0.000000315 0.000000392 6 7 -0.000001031 -0.000000051 -0.000000694 7 7 -0.000001508 0.000000116 -0.000001014 8 7 -0.000000609 -0.000000004 -0.000000797 9 7 0.000000520 0.000000037 -0.000000125 10 7 0.000002131 0.000000661 0.000000373 11 6 -0.000001404 0.000000138 -0.000000644 12 6 -0.000000856 0.000000142 -0.000000404 13 6 -0.000000749 0.000000227 -0.000000325 14 6 -0.000000627 0.000000285 -0.000000242 15 6 -0.000000582 -0.000000969 0.000000384 16 6 -0.000000931 -0.000000565 0.000000231 17 6 -0.000001421 -0.000001012 0.000000484 18 6 -0.000001798 -0.000001461 0.000000039 19 6 -0.000001680 -0.000000058 -0.000000058 20 6 -0.000001156 -0.000000513 -0.000000139 21 6 -0.000000223 -0.000000114 -0.000000182 22 6 0.000000428 0.000000297 0.000000118 23 6 0.000001350 0.000000227 0.000000175 24 6 0.000000747 0.000000327 0.000000479 25 6 0.000001246 0.000000432 0.000000214 26 6 0.000001769 0.000000486 0.000000301 27 6 0.000001947 0.000000736 0.000000565 28 6 0.000001723 0.000000426 0.000000215 29 6 0.000001097 0.000000394 0.000000323 30 6 0.000000972 0.000000128 0.000000041 31 6 0.000001840 0.000000655 0.000000479 32 1 -0.000001824 -0.000000125 -0.000000963 33 1 -0.000000345 0.000000176 -0.000000351 34 1 -0.000000761 -0.000000765 0.000000466 35 1 -0.000002129 -0.000001296 0.000000333 36 1 -0.000000428 0.000000001 -0.000000281 37 1 0.000001584 0.000000279 0.000000580 38 1 0.000001986 0.000000420 0.000000542 39 1 0.000002360 0.000000602 0.000000655 40 1 0.000000923 0.000000403 0.000000060 41 1 0.000000517 0.000000287 -0.000000026 42 1 -0.000000709 0.000000361 -0.000000879 43 1 -0.000000181 0.000000487 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000082 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= 3.14D-11 DEPred=-1.67D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00254 0.00424 0.00487 0.00684 Eigenvalues --- 0.01203 0.01514 0.01563 0.01710 0.01795 Eigenvalues --- 0.01812 0.01857 0.01959 0.02046 0.02073 Eigenvalues --- 0.02075 0.02093 0.02138 0.02143 0.02178 Eigenvalues --- 0.02183 0.02188 0.02210 0.02216 0.02227 Eigenvalues --- 0.02309 0.02427 0.02456 0.02502 0.02530 Eigenvalues --- 0.02608 0.04174 0.04584 0.04945 0.05501 Eigenvalues --- 0.05599 0.06364 0.06583 0.07183 0.07397 Eigenvalues --- 0.07628 0.08441 0.09418 0.11494 0.12657 Eigenvalues --- 0.14963 0.15726 0.15812 0.15917 0.15970 Eigenvalues --- 0.15998 0.16005 0.16007 0.16058 0.16098 Eigenvalues --- 0.16216 0.16548 0.18935 0.21340 0.22031 Eigenvalues --- 0.22645 0.22965 0.23117 0.23670 0.23772 Eigenvalues --- 0.23928 0.24197 0.24513 0.24807 0.25074 Eigenvalues --- 0.25099 0.25180 0.25608 0.25855 0.26396 Eigenvalues --- 0.27608 0.28627 0.32034 0.33214 0.34305 Eigenvalues --- 0.34406 0.34895 0.34971 0.35228 0.35321 Eigenvalues --- 0.35362 0.35381 0.35448 0.35544 0.35801 Eigenvalues --- 0.35866 0.35953 0.36652 0.37042 0.40234 Eigenvalues --- 0.40393 0.40964 0.41250 0.41875 0.42485 Eigenvalues --- 0.43218 0.44538 0.45037 0.45644 0.46199 Eigenvalues --- 0.46563 0.46633 0.46783 0.47245 0.48757 Eigenvalues --- 0.49418 0.50683 0.51728 0.52316 0.52448 Eigenvalues --- 0.53861 0.54466 0.55464 0.56439 0.57732 Eigenvalues --- 0.60103 0.66074 1.27060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.52521649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39982 0.60018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 -0.00000 0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 -0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 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0.00000 0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 -0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 -0.00000 -0.00001 0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00001 0.00000 -0.00001 -3.11566 D73 -3.06734 0.00000 -0.00000 0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 -0.00000 0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 -0.00000 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-0.00380 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 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 0.000034 0.000004 NO Predicted change in Energy=-2.392133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199676 5.353760 7.722904 2 9 0 -0.353524 7.414115 1.484382 3 9 0 2.963314 10.151450 4.811895 4 8 0 2.740275 5.924218 5.048015 5 1 0 1.794830 5.733459 4.986843 6 7 0 5.151505 6.093406 1.618922 7 7 0 4.904624 8.153378 2.518817 8 7 0 4.749090 7.200256 3.462765 9 7 0 1.888316 7.724064 8.746886 10 7 0 -0.113420 9.155270 15.937385 11 6 0 5.144334 7.439325 1.434987 12 6 0 4.894520 5.982187 2.908583 13 6 0 4.423724 7.547764 4.821984 14 6 0 2.926511 7.315733 5.137599 15 6 0 2.019885 8.094271 4.129286 16 6 0 1.196832 7.390920 3.244514 17 6 0 0.432052 8.102553 2.332740 18 6 0 0.409438 9.498743 2.320015 19 6 0 1.253619 10.187266 3.171578 20 6 0 2.052430 9.486098 4.033087 21 6 0 2.575591 7.839578 6.472955 22 6 0 2.212807 7.118831 7.595198 23 6 0 1.762085 5.501671 9.342432 24 6 0 1.641633 6.846400 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062498 6.428581 12.129250 27 6 0 0.707178 6.896656 13.383991 28 6 0 0.552435 8.273067 13.593223 29 6 0 0.757198 9.172979 12.538527 30 6 0 1.111754 8.694498 11.288482 31 6 0 0.185240 8.759838 14.886356 32 1 0 5.327066 7.908259 0.477484 33 1 0 4.806029 5.068102 3.477524 34 1 0 1.175384 6.308205 3.204907 35 1 0 -0.315153 9.996477 1.675675 36 1 0 2.591973 8.917315 6.599777 37 1 0 1.604529 4.619034 9.947618 38 1 0 1.182081 5.359791 11.989194 39 1 0 0.550254 6.202917 14.202497 40 1 0 0.637037 10.238036 12.704107 41 1 0 1.271622 9.382212 10.465762 42 1 0 4.678255 8.595886 4.964099 43 1 0 5.011947 6.930223 5.505235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663474 5.437533 0.000000 4 O 2.787956 4.948825 4.239692 0.000000 5 H 2.791792 4.439286 4.573249 0.966435 0.000000 6 N 6.820481 5.662837 5.608118 4.195395 4.768618 7 N 6.499009 5.409684 3.608211 4.006295 4.649513 8 N 5.296965 5.476898 3.703876 2.859480 3.633450 9 N 2.600736 7.606962 4.746786 4.200824 4.255488 10 N 9.342355 14.559483 11.585991 11.711603 11.630331 11 C 7.249723 5.498138 4.849328 4.596631 5.171540 12 C 5.552908 5.623232 4.973420 3.036659 3.740201 13 C 4.263259 5.829198 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854598 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.478001 17 C 6.303509 1.345655 4.092857 4.176812 3.809729 18 C 7.041096 2.371933 3.627365 5.064781 4.817535 19 C 6.706144 3.622141 2.369595 4.889247 4.839885 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873012 2.392943 2.693298 22 C 1.769733 6.634404 4.184114 2.862422 2.982864 23 C 1.684113 8.359557 6.602209 4.424638 4.361876 24 C 2.559647 8.498662 6.067837 4.892954 4.870498 25 C 3.989777 9.719736 7.073193 6.352115 6.306127 26 C 4.675928 10.783766 8.427131 7.294738 7.213425 27 C 6.054419 11.957990 9.442704 8.635254 8.546819 28 C 6.759911 12.173026 9.297977 9.128215 9.058859 29 C 6.313272 11.248174 8.094763 8.402071 8.362710 30 C 5.005742 9.995338 6.891818 7.019256 6.996071 31 C 8.183787 13.480138 10.542725 10.552814 10.476169 32 H 8.294705 5.790261 5.422762 5.614059 6.127051 33 H 4.989782 6.008109 5.569252 2.732529 3.433374 34 H 4.729950 2.553587 4.533170 2.448137 1.972141 35 H 8.027962 2.589722 4.539630 6.106686 5.795618 36 H 3.756892 6.091209 2.203974 3.374698 3.657039 37 H 2.417307 9.125393 7.670044 5.196107 5.087971 38 H 4.385974 10.813389 8.811720 7.136281 7.039035 39 H 6.739940 12.807586 10.468867 9.416921 9.311157 40 H 7.149152 11.611974 8.228369 9.035948 9.010431 41 H 4.961147 9.337006 5.951450 6.592923 6.603461 42 H 4.926026 6.230876 2.320338 3.301608 4.063022 43 H 3.913075 6.722328 3.879938 2.526181 3.471428 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933345 6.031612 0.000000 10 N 15.559976 14.361146 13.530788 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521211 12 C 1.319711 2.205922 1.346091 6.793908 14.314245 13 C 3.592274 2.429530 1.440174 4.675920 12.112881 14 C 4.338868 3.387123 2.477943 3.777769 11.369277 15 C 4.484689 3.304364 2.948232 4.634285 12.046075 16 C 4.468280 3.854309 3.564060 5.555649 12.881718 17 C 5.178750 4.476730 4.552793 6.588265 13.656212 18 C 5.880055 4.696405 5.041974 6.829438 13.631732 19 C 5.862077 4.229968 4.607096 6.128153 12.880204 20 C 5.190647 3.493446 3.580826 5.035037 12.104242 21 C 5.765942 4.599790 3.767502 2.378330 9.926594 22 C 6.738198 5.838305 4.849367 1.340891 8.896657 23 C 8.455231 7.966733 6.810131 2.304266 7.769151 24 C 8.866283 8.018655 7.000689 1.337840 6.855097 25 C 10.289013 9.327623 8.364667 2.436104 5.384586 26 C 11.282700 10.492725 9.449572 3.714921 4.829028 27 C 12.602147 11.715371 10.717273 4.856175 3.506357 28 C 13.011005 11.899510 11.017668 5.056971 2.591668 29 C 12.166818 10.891984 10.109218 4.213706 3.508636 30 C 10.797484 9.570042 8.758128 2.829222 4.829665 31 C 14.415216 13.251279 12.399978 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582808 14.005501 34 H 4.286143 4.216943 3.692373 5.764240 13.110407 35 H 6.717257 5.599462 6.054677 7.747333 14.287922 36 H 6.271729 4.752493 4.176397 2.555202 9.724541 37 H 9.171804 8.863932 7.655343 3.341183 7.707536 38 H 11.128210 10.552227 9.423951 4.074447 5.627806 39 H 13.398876 12.620349 11.574401 5.819621 3.488078 40 H 12.666479 11.238248 10.561225 4.852354 3.491369 41 H 10.204720 8.823983 8.117615 2.466637 5.648761 42 H 4.204353 2.495288 2.051049 4.780514 11.986913 43 H 3.977835 3.228981 2.076943 4.571166 11.834271 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516701 0.000000 14 C 4.317794 3.258821 1.547610 0.000000 15 C 4.177365 3.770217 2.560653 1.563582 0.000000 16 C 4.342752 3.971180 3.595252 2.565387 1.398191 17 C 4.842668 4.974050 4.736832 3.835185 2.397678 18 C 5.238675 5.729619 5.116703 4.363480 2.799918 19 C 5.069969 5.568484 4.443014 3.861283 2.425901 20 C 4.527612 4.649664 3.162678 2.587363 1.395527 21 C 5.669194 4.640267 2.495286 1.476731 2.422078 22 C 6.829697 5.517961 3.572513 2.566697 3.605725 23 C 8.815997 7.171992 5.630743 4.725181 5.827944 24 C 9.020056 7.602983 5.681667 4.787968 5.746608 25 C 10.384106 9.028337 7.001462 6.157609 7.021809 26 C 11.491312 9.995217 8.120748 7.290046 8.227427 27 C 12.757803 11.318315 9.356528 8.550090 9.423749 28 C 13.023185 11.758544 9.614965 8.834608 9.578699 29 C 12.064042 10.956021 8.696537 7.932781 8.571658 30 C 10.720472 9.585857 7.355252 6.559550 7.241482 31 C 14.397072 13.166613 10.987513 10.229285 10.932679 32 H 1.081713 3.131628 4.452041 5.275455 4.930284 33 H 3.147873 1.080312 2.846481 3.367534 4.164743 34 H 4.490502 3.745139 3.834469 2.795863 2.181212 35 H 6.033486 6.691434 6.192933 5.447907 3.884713 36 H 5.947609 5.248010 2.896813 2.194298 2.666086 37 H 9.641013 7.888614 6.541975 5.670635 6.789903 38 H 11.463646 9.829907 8.164825 7.335741 8.364057 39 H 13.625109 12.102639 10.237500 9.437019 10.354063 40 H 12.455583 11.497421 9.149011 8.428142 8.946259 41 H 10.016367 9.044142 6.719611 5.949648 6.509195 42 H 3.742926 3.332167 1.087907 2.176580 2.831159 43 H 4.104099 2.766796 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797873 2.392624 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539082 4.669614 4.969100 4.261260 2.989595 22 C 4.476012 5.642009 6.061656 5.468432 4.279989 23 C 6.408852 7.594035 8.192715 7.764843 6.644479 24 C 6.519513 7.596140 7.962530 7.366982 6.288565 25 C 7.823650 8.809538 9.055686 8.400701 7.402341 26 C 8.937711 9.958477 10.299197 9.716179 8.710696 27 C 10.163319 11.120253 11.369743 10.743374 9.795627 28 C 10.406210 11.262417 11.340544 10.619157 9.752826 29 C 9.473525 10.266918 10.229615 9.434773 8.609191 30 C 8.149354 9.000984 9.031802 8.254248 7.358822 31 C 11.765617 12.573234 12.590042 11.849684 11.036634 32 H 4.998292 5.238405 5.487041 5.389339 5.084794 33 H 4.298380 5.445190 6.348260 6.238514 5.235422 34 H 1.083651 2.129062 3.398417 3.879992 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941331 4.851464 4.839202 3.893137 2.683750 37 H 7.265065 8.455529 9.133461 8.777418 7.672718 38 H 8.977479 10.066399 10.546132 10.052860 9.004641 39 H 11.041141 12.021386 12.331896 11.749508 10.791325 40 H 9.894611 10.590918 10.412862 9.552584 8.817898 41 H 7.491145 8.275775 8.192077 7.338498 6.480722 42 H 4.065614 5.019728 5.101875 4.180162 2.924759 43 H 4.458497 5.693375 6.158409 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789658 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597045 7.809203 9.853328 10.012245 11.356742 33 H 4.650649 5.280675 6.621989 7.226288 8.671589 34 H 3.871152 4.583450 6.218033 6.559857 7.927877 35 H 6.001876 7.050687 9.126740 8.863396 9.893398 36 H 1.085297 2.090257 4.458419 3.868479 4.926336 37 H 4.836130 3.486096 1.081722 2.238672 2.942566 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916057 4.624014 3.405215 41 H 4.474658 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103116 5.912487 7.107366 43 H 2.774750 3.498385 5.227471 5.401937 6.716468 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495585 13.745713 13.962549 12.959628 11.630335 33 H 9.524563 10.875766 11.432070 10.739870 9.370671 34 H 8.925869 10.206823 10.590838 9.772321 8.428678 35 H 11.131264 12.154782 12.072730 10.946672 9.804962 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313261 9.463161 9.570182 8.548665 7.261369 43 H 7.728348 8.978138 9.333061 8.520565 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850761 4.163917 0.000000 34 H 11.976942 5.218761 3.846265 0.000000 35 H 13.277868 6.134407 7.332261 4.261878 0.000000 36 H 8.630444 6.780958 5.428347 4.509913 5.819171 37 H 6.599377 10.693910 7.232799 6.964309 10.051225 38 H 4.576851 12.497802 9.255626 8.835339 11.406544 39 H 2.671842 14.632228 11.594157 11.015845 13.117214 40 H 2.674210 13.300922 11.368313 10.294084 11.072097 41 H 4.594478 10.880480 8.940864 7.885352 8.953257 42 H 10.893358 4.585139 3.830338 4.538539 6.140807 43 H 10.707475 5.131679 2.760708 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536995 0.000000 38 H 6.609810 2.212514 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544381 6.333045 4.960388 4.305216 0.000000 41 H 4.111605 4.802829 4.302178 4.958979 2.478976 42 H 2.670455 7.078037 8.488080 10.397822 8.884583 43 H 3.317051 6.056968 7.692584 9.801941 9.050150 41 42 43 41 H 0.000000 42 H 6.518570 0.000000 43 H 6.679005 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962407128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000050 0.000029 -0.000017 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 0.000000170 0.000000385 2 9 -0.000001472 -0.000001399 0.000000662 3 9 -0.000001172 -0.000000050 -0.000000526 4 8 -0.000000110 -0.000000101 0.000000053 5 1 -0.000000065 -0.000000360 0.000000354 6 7 -0.000001075 0.000000039 -0.000000660 7 7 -0.000001367 0.000000074 -0.000000799 8 7 -0.000000815 0.000000174 -0.000000703 9 7 0.000000487 0.000000096 0.000000022 10 7 0.000002102 0.000000670 0.000000384 11 6 -0.000001452 -0.000000071 -0.000000765 12 6 -0.000000753 0.000000138 -0.000000512 13 6 -0.000000560 0.000000280 -0.000000584 14 6 -0.000000459 -0.000000020 -0.000000108 15 6 -0.000000814 -0.000000557 0.000000055 16 6 -0.000000920 -0.000000728 0.000000313 17 6 -0.000001407 -0.000001115 0.000000442 18 6 -0.000001848 -0.000001266 0.000000103 19 6 -0.000001640 -0.000000170 -0.000000096 20 6 -0.000001209 -0.000000675 -0.000000191 21 6 -0.000000226 0.000000019 -0.000000039 22 6 0.000000339 0.000000159 -0.000000007 23 6 0.000001239 0.000000204 0.000000291 24 6 0.000000952 0.000000338 0.000000182 25 6 0.000001205 0.000000364 0.000000279 26 6 0.000001709 0.000000440 0.000000485 27 6 0.000001939 0.000000563 0.000000497 28 6 0.000001672 0.000000497 0.000000344 29 6 0.000001164 0.000000408 0.000000187 30 6 0.000000939 0.000000349 0.000000134 31 6 0.000001908 0.000000612 0.000000388 32 1 -0.000001846 -0.000000105 -0.000000910 33 1 -0.000000329 0.000000158 -0.000000375 34 1 -0.000000712 -0.000000738 0.000000442 35 1 -0.000002048 -0.000001297 0.000000327 36 1 -0.000000407 -0.000000011 -0.000000310 37 1 0.000001569 0.000000303 0.000000553 38 1 0.000001944 0.000000461 0.000000574 39 1 0.000002346 0.000000610 0.000000627 40 1 0.000000944 0.000000418 0.000000057 41 1 0.000000538 0.000000261 0.000000007 42 1 -0.000000793 0.000000333 -0.000000852 43 1 -0.000000220 0.000000523 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000043 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 DE= -5.00D-12 DEPred=-2.39D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00262 0.00426 0.00480 0.00648 Eigenvalues --- 0.01180 0.01515 0.01566 0.01711 0.01798 Eigenvalues --- 0.01825 0.01863 0.01893 0.02040 0.02073 Eigenvalues --- 0.02075 0.02111 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02194 0.02210 0.02216 0.02231 Eigenvalues --- 0.02312 0.02428 0.02459 0.02495 0.02530 Eigenvalues --- 0.02600 0.04181 0.04592 0.04941 0.05490 Eigenvalues --- 0.05596 0.06323 0.06578 0.07162 0.07406 Eigenvalues --- 0.07634 0.08442 0.09394 0.11806 0.12652 Eigenvalues --- 0.15035 0.15725 0.15801 0.15925 0.15971 Eigenvalues --- 0.15999 0.16005 0.16008 0.16061 0.16105 Eigenvalues --- 0.16227 0.16522 0.18955 0.21170 0.22035 Eigenvalues --- 0.22650 0.22999 0.23150 0.23679 0.23734 Eigenvalues --- 0.23912 0.24222 0.24531 0.24790 0.25034 Eigenvalues --- 0.25086 0.25190 0.25632 0.25858 0.26436 Eigenvalues --- 0.27617 0.28651 0.32141 0.33381 0.34378 Eigenvalues --- 0.34418 0.34865 0.34975 0.35225 0.35322 Eigenvalues --- 0.35361 0.35385 0.35447 0.35544 0.35802 Eigenvalues --- 0.35857 0.35981 0.36615 0.37010 0.40233 Eigenvalues --- 0.40314 0.40898 0.41264 0.41843 0.42486 Eigenvalues --- 0.43235 0.44600 0.45041 0.45675 0.46199 Eigenvalues --- 0.46555 0.46586 0.46768 0.47250 0.48760 Eigenvalues --- 0.49421 0.50728 0.51718 0.52424 0.52450 Eigenvalues --- 0.53807 0.54496 0.55273 0.56514 0.57830 Eigenvalues --- 0.60116 0.66352 1.27097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.41228652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.87302 0.12698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 -0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 -0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 -0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 -0.00000 0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 -0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 -0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 0.00000 2.54374 R12 2.72153 -0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 -0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 -0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 -0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 -0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 -0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 -0.00000 -0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 -0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 -0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 -0.00000 0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 -0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 -0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 -0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 -0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 -0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 -0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 -0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 -0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 -0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 -0.00000 1.92213 A19 1.88443 0.00000 -0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 0.00000 1.83733 A22 1.95486 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D94 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.504949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199676 5.353761 7.722904 2 9 0 -0.353522 7.414110 1.484379 3 9 0 2.963309 10.151451 4.811896 4 8 0 2.740275 5.924219 5.048016 5 1 0 1.794831 5.733458 4.986841 6 7 0 5.151505 6.093406 1.618924 7 7 0 4.904625 8.153379 2.518818 8 7 0 4.749090 7.200258 3.462766 9 7 0 1.888315 7.724065 8.746886 10 7 0 -0.113417 9.155269 15.937386 11 6 0 5.144336 7.439325 1.434989 12 6 0 4.894518 5.982188 2.908585 13 6 0 4.423722 7.547767 4.821985 14 6 0 2.926509 7.315734 5.137599 15 6 0 2.019883 8.094270 4.129285 16 6 0 1.196833 7.390918 3.244513 17 6 0 0.432052 8.102550 2.332738 18 6 0 0.409437 9.498739 2.320013 19 6 0 1.253616 10.187265 3.171576 20 6 0 2.052426 9.486097 4.033086 21 6 0 2.575589 7.839579 6.472955 22 6 0 2.212807 7.118832 7.595198 23 6 0 1.762086 5.501672 9.342432 24 6 0 1.641633 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062493 6.428581 12.129249 27 6 0 0.707172 6.896655 13.383990 28 6 0 0.552437 8.273066 13.593224 29 6 0 0.757206 9.172979 12.538529 30 6 0 1.111761 8.694498 11.288484 31 6 0 0.185242 8.759837 14.886357 32 1 0 5.327070 7.908259 0.477486 33 1 0 4.806025 5.068104 3.477525 34 1 0 1.175386 6.308203 3.204906 35 1 0 -0.315153 9.996473 1.675670 36 1 0 2.591970 8.917316 6.599777 37 1 0 1.604531 4.619034 9.947617 38 1 0 1.182069 5.359790 11.989190 39 1 0 0.550243 6.202916 14.202494 40 1 0 0.637050 10.238036 12.704111 41 1 0 1.271634 9.382213 10.465766 42 1 0 4.678252 8.595889 4.964098 43 1 0 5.011946 6.930227 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573248 0.966435 0.000000 6 N 6.820480 5.662834 5.608119 4.195394 4.768616 7 N 6.499009 5.409685 3.608214 4.006296 4.649514 8 N 5.296964 5.476896 3.703877 2.859480 3.633449 9 N 2.600736 7.606965 4.746784 4.200824 4.255490 10 N 9.342355 14.559488 11.585989 11.711602 11.630333 11 C 7.249722 5.498138 4.849331 4.596632 5.171540 12 C 5.552905 5.623227 4.973421 3.036658 3.740198 13 C 4.263258 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521801 16 C 5.021124 2.345679 3.632860 2.790348 2.478000 17 C 6.303509 1.345655 4.092857 4.176812 3.809728 18 C 7.041096 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634406 4.184113 2.862422 2.982866 23 C 1.684113 8.359558 6.602207 4.424637 4.361877 24 C 2.559647 8.498665 6.067835 4.892954 4.870499 25 C 3.989777 9.719739 7.073191 6.352115 6.306129 26 C 4.675928 10.783766 8.427129 7.294737 7.213425 27 C 6.054419 11.957992 9.442702 8.635253 8.546820 28 C 6.759911 12.173031 9.297975 9.128214 9.058861 29 C 6.313272 11.248181 8.094761 8.402071 8.362713 30 C 5.005742 9.995345 6.891816 7.019256 6.996074 31 C 8.183787 13.480143 10.542723 10.552814 10.476171 32 H 8.294705 5.790263 5.422766 5.614060 6.127052 33 H 4.989778 6.008103 5.569252 2.732526 3.433369 34 H 4.729950 2.553587 4.533170 2.448137 1.972140 35 H 8.027962 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125395 7.670042 5.196106 5.087972 38 H 4.385974 10.813387 8.811718 7.136280 7.039034 39 H 6.739940 12.807585 10.468865 9.416920 9.311157 40 H 7.149152 11.611984 8.228367 9.035948 9.010434 41 H 4.961147 9.337016 5.951448 6.592923 6.603465 42 H 4.926027 6.230874 2.320338 3.301608 4.063021 43 H 3.913075 6.722327 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933345 6.031611 0.000000 10 N 15.559974 14.361146 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793906 14.314242 13 C 3.592274 2.429530 1.440174 4.675919 12.112879 14 C 4.338867 3.387124 2.477943 3.777768 11.369276 15 C 4.484688 3.304366 2.948232 4.634286 12.046076 16 C 4.468278 3.854310 3.564059 5.555650 12.881721 17 C 5.178748 4.476731 4.552791 6.588266 13.656215 18 C 5.880054 4.696407 5.041973 6.829440 13.631736 19 C 5.862077 4.229971 4.607097 6.128155 12.880206 20 C 5.190648 3.493449 3.580827 5.035037 12.104243 21 C 5.765942 4.599791 3.767502 2.378330 9.926594 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455229 7.966732 6.810129 2.304266 7.769151 24 C 8.866281 8.018655 7.000688 1.337840 6.855097 25 C 10.289012 9.327623 8.364666 2.436104 5.384586 26 C 11.282699 10.492726 9.449571 3.714921 4.829027 27 C 12.602146 11.715372 10.717273 4.856175 3.506357 28 C 13.011003 11.899510 11.017667 5.056971 2.591668 29 C 12.166816 10.891983 10.109215 4.213706 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415215 13.251279 12.399976 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582805 14.005498 34 H 4.286141 4.216944 3.692372 5.764241 13.110410 35 H 6.717254 5.599463 6.054675 7.747336 14.287928 36 H 6.271729 4.752494 4.176396 2.555202 9.724541 37 H 9.171801 8.863931 7.655342 3.341183 7.707536 38 H 11.128210 10.552229 9.423952 4.074447 5.627806 39 H 13.398875 12.620350 11.574401 5.819621 3.488078 40 H 12.666477 11.238247 10.561222 4.852354 3.491369 41 H 10.204718 8.823981 8.117612 2.466637 5.648761 42 H 4.204352 2.495287 2.051049 4.780514 11.986912 43 H 3.977835 3.228980 2.076943 4.571164 11.834269 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516701 0.000000 14 C 4.317795 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342753 3.971177 3.595252 2.565387 1.398191 17 C 4.842669 4.974046 4.736831 3.835185 2.397678 18 C 5.238676 5.729616 5.116702 4.363480 2.799918 19 C 5.069972 5.568483 4.443014 3.861284 2.425902 20 C 4.527614 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517960 3.572512 2.566697 3.605725 23 C 8.815996 7.171989 5.630742 4.725180 5.827944 24 C 9.020056 7.602981 5.681666 4.787967 5.746608 25 C 10.384105 9.028335 7.001460 6.157608 7.021809 26 C 11.491312 9.995215 8.120748 7.290045 8.227426 27 C 12.757803 11.318314 9.356528 8.550090 9.423749 28 C 13.023185 11.758542 9.614964 8.834607 9.578700 29 C 12.064041 10.956018 8.696534 7.932780 8.571660 30 C 10.720471 9.585854 7.355249 6.559549 7.241484 31 C 14.397072 13.166611 10.987512 10.229284 10.932680 32 H 1.081713 3.131628 4.452041 5.275456 4.930286 33 H 3.147873 1.080312 2.846481 3.367531 4.164740 34 H 4.490502 3.745134 3.834468 2.795863 2.181212 35 H 6.033487 6.691430 6.192932 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666087 37 H 9.641012 7.888611 6.541974 5.670634 6.789902 38 H 11.463647 9.829906 8.164827 7.335741 8.364056 39 H 13.625109 12.102638 10.237500 9.437019 10.354062 40 H 12.455582 11.497418 9.149008 8.428142 8.946262 41 H 10.016365 9.044139 6.719607 5.949648 6.509198 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766797 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669615 4.969100 4.261261 2.989595 22 C 4.476013 5.642010 6.061657 5.468433 4.279989 23 C 6.408852 7.594035 8.192716 7.764844 6.644479 24 C 6.519514 7.596142 7.962531 7.366984 6.288565 25 C 7.823651 8.809540 9.055688 8.400702 7.402342 26 C 8.937711 9.958477 10.299198 9.716179 8.710696 27 C 10.163319 11.120254 11.369744 10.743375 9.795627 28 C 10.406212 11.262420 11.340547 10.619160 9.752827 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149358 9.000989 9.031807 8.254252 7.358823 31 C 11.765619 12.573237 12.590046 11.849687 11.036635 32 H 4.998294 5.238407 5.487044 5.389343 5.084797 33 H 4.298375 5.445185 6.348256 6.238512 5.235420 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379841 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265065 8.455530 9.133462 8.777419 7.672717 38 H 8.977477 10.066397 10.546130 10.052859 9.004639 39 H 11.041140 12.021385 12.331896 11.749508 10.791325 40 H 9.894617 10.590926 10.412870 9.552589 8.817901 41 H 7.491151 8.275783 8.192085 7.338504 6.480725 42 H 4.065613 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809203 9.853327 10.012245 11.356742 33 H 4.650647 5.280672 6.621985 7.226284 8.671585 34 H 3.871153 4.583451 6.218033 6.559859 7.927879 35 H 6.001877 7.050689 9.126741 8.863398 9.893401 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774749 3.498384 5.227469 5.401935 6.716466 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495585 13.745714 13.962549 12.959627 11.630335 33 H 9.524560 10.875763 11.432066 10.739866 9.370667 34 H 8.925868 10.206823 10.590840 9.772325 8.428682 35 H 11.131266 12.154784 12.072735 10.946680 9.804969 36 H 6.253653 7.325373 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313262 9.463163 9.570181 8.548663 7.261366 43 H 7.728349 8.978138 9.333058 8.520561 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850758 4.163917 0.000000 34 H 11.976944 5.218762 3.846259 0.000000 35 H 13.277873 6.134409 7.332256 4.261878 0.000000 36 H 8.630444 6.780959 5.428345 4.509914 5.819173 37 H 6.599377 10.693909 7.232795 6.964310 10.051227 38 H 4.576851 12.497803 9.255624 8.835337 11.406543 39 H 2.671842 14.632229 11.594155 11.015845 13.117214 40 H 2.674210 13.300921 11.368308 10.294090 11.072107 41 H 4.594478 10.880480 8.940859 7.885358 8.953267 42 H 10.893358 4.585138 3.830338 4.538538 6.140806 43 H 10.707473 5.131679 2.760710 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660920 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670455 7.078036 8.488083 10.397824 8.884580 43 H 3.317050 6.056966 7.692587 9.801942 9.050144 41 42 43 41 H 0.000000 42 H 6.518566 0.000000 43 H 6.678999 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962889194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000005 -0.000003 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3177 528. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3167 3045. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000796 0.000000077 0.000000236 2 9 -0.000001436 -0.000001322 0.000000747 3 9 -0.000001204 -0.000000085 -0.000000611 4 8 -0.000000045 -0.000000123 0.000000063 5 1 -0.000000137 -0.000000363 0.000000368 6 7 -0.000001068 0.000000079 -0.000000669 7 7 -0.000001324 0.000000000 -0.000000792 8 7 -0.000000882 0.000000209 -0.000000620 9 7 0.000000467 0.000000233 0.000000040 10 7 0.000002127 0.000000648 0.000000325 11 6 -0.000001494 -0.000000065 -0.000000839 12 6 -0.000000689 0.000000157 -0.000000507 13 6 -0.000000572 0.000000253 -0.000000637 14 6 -0.000000383 -0.000000003 -0.000000267 15 6 -0.000000962 -0.000000456 -0.000000086 16 6 -0.000000966 -0.000000668 0.000000306 17 6 -0.000001311 -0.000001049 0.000000449 18 6 -0.000001687 -0.000001021 0.000000241 19 6 -0.000001724 -0.000000935 -0.000000162 20 6 -0.000001272 -0.000000371 -0.000000199 21 6 -0.000000154 0.000000062 -0.000000249 22 6 0.000000271 0.000000103 0.000000158 23 6 0.000001158 0.000000214 0.000000459 24 6 0.000000959 0.000000219 0.000000286 25 6 0.000001213 0.000000372 0.000000292 26 6 0.000001729 0.000000458 0.000000463 27 6 0.000001992 0.000000386 0.000000434 28 6 0.000001705 0.000000474 0.000000240 29 6 0.000001170 0.000000496 0.000000047 30 6 0.000000932 0.000000317 0.000000091 31 6 0.000001794 0.000000746 0.000000734 32 1 -0.000001849 -0.000000108 -0.000000917 33 1 -0.000000327 0.000000151 -0.000000372 34 1 -0.000000709 -0.000000741 0.000000436 35 1 -0.000002021 -0.000001328 0.000000385 36 1 -0.000000415 0.000000099 -0.000000282 37 1 0.000001555 0.000000263 0.000000576 38 1 0.000001960 0.000000449 0.000000576 39 1 0.000002351 0.000000601 0.000000675 40 1 0.000000918 0.000000454 0.000000080 41 1 0.000000522 0.000000269 0.000000000 42 1 -0.000000787 0.000000360 -0.000000824 43 1 -0.000000200 0.000000492 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000041 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= -1.77D-11 DEPred=-1.50D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00251 0.00427 0.00508 0.00659 Eigenvalues --- 0.01196 0.01509 0.01568 0.01713 0.01796 Eigenvalues --- 0.01822 0.01858 0.01937 0.02045 0.02073 Eigenvalues --- 0.02075 0.02099 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02189 0.02210 0.02216 0.02233 Eigenvalues --- 0.02308 0.02427 0.02457 0.02500 0.02529 Eigenvalues --- 0.02618 0.04186 0.04612 0.04940 0.05495 Eigenvalues --- 0.05596 0.06353 0.06588 0.07132 0.07402 Eigenvalues --- 0.07626 0.08442 0.09393 0.11657 0.12652 Eigenvalues --- 0.14980 0.15719 0.15807 0.15915 0.15970 Eigenvalues --- 0.15998 0.16006 0.16009 0.16058 0.16107 Eigenvalues --- 0.16200 0.16547 0.18899 0.21284 0.22035 Eigenvalues --- 0.22654 0.22987 0.23116 0.23679 0.23740 Eigenvalues --- 0.23913 0.24181 0.24545 0.24806 0.25054 Eigenvalues --- 0.25079 0.25194 0.25657 0.25862 0.26428 Eigenvalues --- 0.27569 0.28661 0.32022 0.33296 0.34333 Eigenvalues --- 0.34396 0.34874 0.34976 0.35223 0.35325 Eigenvalues --- 0.35362 0.35386 0.35447 0.35545 0.35804 Eigenvalues --- 0.35856 0.35964 0.36599 0.37081 0.40242 Eigenvalues --- 0.40383 0.41012 0.41388 0.41886 0.42487 Eigenvalues --- 0.43214 0.44650 0.45149 0.45648 0.46107 Eigenvalues --- 0.46519 0.46630 0.46814 0.47460 0.48625 Eigenvalues --- 0.49329 0.50603 0.51747 0.52420 0.52479 Eigenvalues --- 0.53808 0.54487 0.55427 0.56536 0.57887 Eigenvalues --- 0.60090 0.66180 1.27178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.77646271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.40259408D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 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2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00001 -0.00001 3.08195 D3 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 0.00000 0.00000 -0.03760 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 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1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 0.00000 0.00000 0.00001 0.00001 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 -0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02806 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00010 0.06232 D82 -3.07877 0.00000 0.00000 0.00010 0.00010 -3.07867 D83 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00229 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 0.00000 0.00000 -0.00001 -0.00001 3.13635 D94 -0.00380 -0.00000 0.00000 -0.00001 -0.00001 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.688049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199643 5.353762 7.722898 2 9 0 -0.353504 7.414159 1.484349 3 9 0 2.963333 10.151449 4.811902 4 8 0 2.740240 5.924220 5.048012 5 1 0 1.794793 5.733472 4.986836 6 7 0 5.151495 6.093382 1.618933 7 7 0 4.904640 8.153356 2.518832 8 7 0 4.749083 7.200234 3.462777 9 7 0 1.888304 7.724067 8.746886 10 7 0 -0.113399 9.155258 15.937399 11 6 0 5.144348 7.439302 1.435003 12 6 0 4.894497 5.982164 2.908592 13 6 0 4.423711 7.547744 4.821994 14 6 0 2.926493 7.315732 5.137598 15 6 0 2.019886 8.094282 4.129277 16 6 0 1.196835 7.390943 3.244496 17 6 0 0.432073 8.102586 2.332715 18 6 0 0.409478 9.498776 2.319990 19 6 0 1.253658 10.187289 3.171563 20 6 0 2.052449 9.486109 4.033081 21 6 0 2.575574 7.839579 6.472953 22 6 0 2.212786 7.118833 7.595195 23 6 0 1.762062 5.501674 9.342430 24 6 0 1.641623 6.846403 9.726003 25 6 0 1.267527 7.319211 11.067519 26 6 0 1.062606 6.428586 12.129278 27 6 0 0.707291 6.896658 13.384022 28 6 0 0.552446 8.273060 13.593231 29 6 0 0.757101 9.172968 12.538510 30 6 0 1.111652 8.694491 11.288463 31 6 0 0.185256 8.759828 14.886367 32 1 0 5.327095 7.908236 0.477503 33 1 0 4.805986 5.068079 3.477529 34 1 0 1.175375 6.308229 3.204888 35 1 0 -0.315098 9.996521 1.675640 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604496 4.619038 9.947614 38 1 0 1.182277 5.359803 11.989240 39 1 0 0.550453 6.202923 14.202548 40 1 0 0.636860 10.238019 12.704073 41 1 0 1.271437 9.382200 10.465723 42 1 0 4.678255 8.595862 4.964111 43 1 0 5.011922 6.930195 5.505248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048638 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787953 4.948825 4.239692 0.000000 5 H 2.791795 4.439291 4.573249 0.966435 0.000000 6 N 6.820473 5.662824 5.608120 4.195397 4.768622 7 N 6.499003 5.409681 3.608216 4.006299 4.649519 8 N 5.296955 5.476891 3.703878 2.859482 3.633452 9 N 2.600737 7.606983 4.746785 4.200823 4.255489 10 N 9.342353 14.559524 11.585999 11.711601 11.630333 11 C 7.249717 5.498130 4.849332 4.596635 5.171547 12 C 5.552898 5.623219 4.973422 3.036660 3.740202 13 C 4.263248 5.829194 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522928 3.618175 2.363896 2.464174 2.521805 16 C 5.021137 2.345679 3.632860 2.790349 2.478005 17 C 6.303524 1.345655 4.092858 4.176812 3.809733 18 C 7.041111 2.371933 3.627365 5.064781 4.817539 19 C 6.706155 3.622141 2.369595 4.889248 4.839889 20 C 5.541905 4.071563 1.370747 3.766988 3.880505 21 C 2.807664 5.800574 2.873011 2.392942 2.693297 22 C 1.769734 6.634418 4.184113 2.862420 2.982865 23 C 1.684113 8.359585 6.602208 4.424635 4.361880 24 C 2.559647 8.498691 6.067836 4.892951 4.870501 25 C 3.989777 9.719769 7.073194 6.352113 6.306130 26 C 4.675926 10.783842 8.427127 7.294736 7.213443 27 C 6.054417 11.958065 9.442703 8.635252 8.546835 28 C 6.759909 12.173064 9.297982 9.128212 9.058861 29 C 6.313270 11.248170 8.094774 8.402069 8.362698 30 C 5.005741 9.995328 6.891828 7.019253 6.996057 31 C 8.183785 13.480178 10.542731 10.552812 10.476171 32 H 8.294700 5.790255 5.422766 5.614063 6.127059 33 H 4.989769 6.008094 5.569253 2.732527 3.433372 34 H 4.729963 2.553587 4.533170 2.448136 1.972147 35 H 8.027980 2.589722 4.539631 6.106687 5.795623 36 H 3.756892 6.091211 2.203972 3.374697 3.657037 37 H 2.417309 9.125422 7.670043 5.196105 5.087976 38 H 4.385971 10.813498 8.811709 7.136277 7.039067 39 H 6.739938 12.807686 10.468862 9.416919 9.311182 40 H 7.149151 11.611943 8.228386 9.035946 9.010410 41 H 4.961146 9.336954 5.951466 6.592920 6.603433 42 H 4.926016 6.230872 2.320340 3.301608 4.063022 43 H 3.913059 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933342 6.031606 0.000000 10 N 15.559970 14.361144 13.530782 7.599908 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521208 12 C 1.319711 2.205922 1.346091 6.793902 14.314236 13 C 3.592274 2.429529 1.440174 4.675913 12.112873 14 C 4.338868 3.387125 2.477943 3.777769 11.369279 15 C 4.484685 3.304365 2.948230 4.634295 12.046091 16 C 4.468272 3.854307 3.564054 5.555664 12.881743 17 C 5.178739 4.476726 4.552786 6.588284 13.656247 18 C 5.880044 4.696401 5.041967 6.829459 13.631772 19 C 5.862070 4.229966 4.607092 6.128170 12.880237 20 C 5.190644 3.493447 3.580825 5.035047 12.104262 21 C 5.765942 4.599791 3.767502 2.378330 9.926596 22 C 6.738195 5.838303 4.849362 1.340891 8.896658 23 C 8.455222 7.966724 6.810119 2.304266 7.769148 24 C 8.866274 8.018648 7.000679 1.337840 6.855097 25 C 10.289005 9.327617 8.364657 2.436105 5.384585 26 C 11.282674 10.492699 9.449540 3.714919 4.829028 27 C 12.602123 11.715348 10.717245 4.856174 3.506357 28 C 13.010998 11.899506 11.017660 5.056972 2.591668 29 C 12.166828 10.891999 10.109230 4.213709 3.508636 30 C 10.797495 9.570058 8.758143 2.829226 4.829665 31 C 14.415210 13.251276 12.399971 6.454952 1.161992 32 H 2.151138 2.098947 3.122055 8.957785 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005490 34 H 4.286134 4.216940 3.692366 5.764253 13.110429 35 H 6.717243 5.599455 6.054668 7.747358 14.287973 36 H 6.271730 4.752495 4.176398 2.555203 9.724547 37 H 9.171795 8.863924 7.655332 3.341183 7.707527 38 H 11.128167 10.552182 9.423899 4.074442 5.627807 39 H 13.398841 12.620315 11.574360 5.819619 3.488078 40 H 12.666502 11.238278 10.561253 4.852359 3.491369 41 H 10.204747 8.824018 8.117651 2.466644 5.648762 42 H 4.204352 2.495286 2.051049 4.780506 11.986906 43 H 3.977836 3.228980 2.076943 4.571153 11.834255 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258821 1.547610 0.000000 15 C 4.177365 3.770213 2.560652 1.563582 0.000000 16 C 4.342748 3.971171 3.595249 2.565387 1.398191 17 C 4.842662 4.974039 4.736828 3.835185 2.397678 18 C 5.238667 5.729609 5.116700 4.363480 2.799917 19 C 5.069964 5.568477 4.443012 3.861283 2.425901 20 C 4.527612 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422082 22 C 6.829695 5.517956 3.572506 2.566697 3.605732 23 C 8.815989 7.171979 5.630730 4.725179 5.827954 24 C 9.020050 7.602973 5.681655 4.787966 5.746619 25 C 10.384100 9.028327 7.001450 6.157608 7.021822 26 C 11.491288 9.995186 8.120711 7.290041 8.227451 27 C 12.757782 11.318287 9.356496 8.550087 9.423774 28 C 13.023181 11.758535 9.614956 8.834609 9.578714 29 C 12.064055 10.956030 8.696551 7.932786 8.571662 30 C 10.720486 9.585868 7.355269 6.559555 7.241483 31 C 14.397069 13.166605 10.987505 10.229286 10.932695 32 H 1.081713 3.131628 4.452040 5.275457 4.930284 33 H 3.147873 1.080312 2.846482 3.367532 4.164737 34 H 4.490497 3.745127 3.834465 2.795862 2.181211 35 H 6.033475 6.691421 6.192929 5.447907 3.884714 36 H 5.947611 5.248011 2.896815 2.194298 2.666087 37 H 9.641006 7.888603 6.541963 5.670634 6.789913 38 H 11.463605 9.829857 8.164766 7.335731 8.364089 39 H 13.625077 12.102599 10.237454 9.437014 10.354094 40 H 12.455610 11.497444 9.149043 8.428150 8.946256 41 H 10.016397 9.044172 6.719654 5.949657 6.509183 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539086 4.669619 4.969105 4.261265 2.989598 22 C 4.476023 5.642022 6.061669 5.468443 4.279995 23 C 6.408870 7.594058 8.192739 7.764861 6.644489 24 C 6.519531 7.596165 7.962555 7.367002 6.288576 25 C 7.823671 8.809567 9.055717 8.400725 7.402356 26 C 8.937757 9.958539 10.299261 9.716224 8.710720 27 C 10.163363 11.120315 11.369807 10.743421 9.795652 28 C 10.406233 11.262450 11.340581 10.619187 9.752844 29 C 9.473525 10.266918 10.229620 9.434782 8.609199 30 C 8.149349 9.000978 9.031800 8.254252 7.358826 31 C 11.765641 12.573268 12.590081 11.849716 11.036654 32 H 4.998289 5.238400 5.487034 5.389335 5.084794 33 H 4.298369 5.445178 6.348249 6.238506 5.235417 34 H 1.083651 2.129062 3.398417 3.879993 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851466 4.839205 3.893140 2.683752 37 H 7.265083 8.455553 9.133486 8.777436 7.672727 38 H 8.977543 10.066486 10.546218 10.052917 9.004669 39 H 11.041200 12.021467 12.331979 11.749566 10.791356 40 H 9.894595 10.590896 10.412845 9.552579 8.817900 41 H 7.491114 8.275734 8.192041 7.338478 6.480715 42 H 4.065611 5.019724 5.101871 4.180159 2.924758 43 H 4.458495 5.693373 6.158407 5.493568 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527179 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554200 1.470769 0.000000 26 C 6.022789 4.728347 3.019095 2.507103 1.400906 27 C 7.220973 5.985515 4.403747 3.775792 2.420455 28 C 7.414803 6.329724 5.216615 4.263463 2.792918 29 C 6.471147 5.547508 4.970240 3.755727 2.420902 30 C 5.105200 4.163582 3.795281 2.477414 1.401609 31 C 8.794658 7.743703 6.620962 5.693116 4.222593 32 H 6.597046 7.809202 9.853321 10.012240 11.356738 33 H 4.650647 5.280668 6.621974 7.226275 8.671576 34 H 3.871155 4.583459 6.218050 6.559875 7.927896 35 H 6.001883 7.050704 9.126769 8.863427 9.893436 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836129 3.486097 1.081721 2.238670 2.942562 38 H 6.206447 4.843941 2.713279 2.746492 2.167053 39 H 8.156371 6.874544 5.057717 4.652330 3.404218 40 H 6.952552 6.189789 5.916054 4.624014 3.405215 41 H 4.474669 3.774771 4.069520 2.667301 2.148976 42 H 2.696263 3.896505 6.103102 5.912474 7.107354 43 H 2.774748 3.498375 5.227450 5.401917 6.716449 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791494 2.428778 1.401483 0.000000 30 C 2.417375 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495564 13.745695 13.962547 12.959641 11.630349 33 H 9.524528 10.875735 11.432058 10.739877 9.370680 34 H 8.925914 10.206866 10.590858 9.772317 8.428671 35 H 11.131343 12.154861 12.072776 10.946680 9.804961 36 H 6.253648 7.325370 7.313215 6.220984 4.921865 37 H 2.885787 4.219174 5.267752 5.307457 4.318574 38 H 1.084541 2.129073 3.384752 3.875913 3.408257 39 H 2.147480 1.084366 2.157948 3.410703 3.874886 40 H 3.876006 3.410570 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313220 9.463126 9.570173 8.548685 7.261391 43 H 7.728292 8.978088 9.333043 8.520582 7.195166 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850749 4.163917 0.000000 34 H 11.976963 5.218758 3.846251 0.000000 35 H 13.277917 6.134396 7.332247 4.261879 0.000000 36 H 8.630449 6.780960 5.428347 4.509914 5.819176 37 H 6.599369 10.693904 7.232785 6.964328 10.051255 38 H 4.576852 12.497765 9.255571 8.835406 11.406649 39 H 2.671842 14.632200 11.594113 11.015904 13.117316 40 H 2.674211 13.300948 11.368333 10.294064 11.072077 41 H 4.594478 10.880510 8.940891 7.885319 8.953215 42 H 10.893351 4.585137 3.830339 4.538535 6.140803 43 H 10.707459 5.131678 2.760712 4.516369 7.241919 36 37 38 39 40 36 H 0.000000 37 H 5.536995 0.000000 38 H 6.609799 2.212518 0.000000 39 H 8.326935 4.660919 2.451283 0.000000 40 H 6.544397 6.333035 4.960389 4.305216 0.000000 41 H 4.111625 4.802820 4.302178 4.958980 2.478976 42 H 2.670457 7.078024 8.488014 10.397770 8.884625 43 H 3.317053 6.056948 7.692494 9.801870 9.050191 41 42 43 41 H 0.000000 42 H 6.518625 0.000000 43 H 6.679062 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167035 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959974049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000089 0.000051 -0.000029 Rot= 1.000000 -0.000001 0.000000 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2027 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3222 1010. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000776 0.000000234 0.000000392 2 9 -0.000001495 -0.000001421 0.000000611 3 9 -0.000001366 -0.000000247 -0.000000697 4 8 0.000000038 -0.000000028 -0.000000090 5 1 -0.000000183 -0.000000341 0.000000349 6 7 -0.000001006 0.000000016 -0.000000724 7 7 -0.000001380 0.000000095 -0.000000841 8 7 -0.000000699 0.000000070 -0.000000797 9 7 0.000000529 0.000000152 0.000000021 10 7 0.000002104 0.000000682 0.000000426 11 6 -0.000001506 -0.000000027 -0.000000767 12 6 -0.000000833 0.000000198 -0.000000350 13 6 -0.000000680 0.000000272 -0.000000513 14 6 -0.000000544 -0.000000091 -0.000000103 15 6 -0.000000721 -0.000000523 0.000000177 16 6 -0.000000941 -0.000000738 0.000000274 17 6 -0.000001363 -0.000000915 0.000000462 18 6 -0.000001730 -0.000001287 0.000000151 19 6 -0.000001726 -0.000000526 -0.000000095 20 6 -0.000001002 -0.000000340 -0.000000031 21 6 -0.000000180 0.000000119 -0.000000283 22 6 0.000000261 0.000000024 0.000000105 23 6 0.000001231 0.000000218 0.000000237 24 6 0.000000908 0.000000296 0.000000436 25 6 0.000001215 0.000000406 0.000000192 26 6 0.000001723 0.000000500 0.000000445 27 6 0.000001894 0.000000820 0.000000541 28 6 0.000001685 0.000000500 0.000000339 29 6 0.000001122 0.000000282 0.000000435 30 6 0.000000933 0.000000244 0.000000123 31 6 0.000001957 0.000000529 0.000000160 32 1 -0.000001830 -0.000000111 -0.000000948 33 1 -0.000000332 0.000000164 -0.000000380 34 1 -0.000000746 -0.000000800 0.000000441 35 1 -0.000002089 -0.000001295 0.000000344 36 1 -0.000000422 0.000000052 -0.000000250 37 1 0.000001563 0.000000250 0.000000561 38 1 0.000001920 0.000000418 0.000000571 39 1 0.000002348 0.000000605 0.000000611 40 1 0.000000959 0.000000385 0.000000042 41 1 0.000000558 0.000000290 -0.000000020 42 1 -0.000000740 0.000000386 -0.000000849 43 1 -0.000000209 0.000000481 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000057 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 DE= 4.55D-13 DEPred=-1.69D-11 R=-2.69D-02 Trust test=-2.69D-02 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00259 0.00429 0.00461 0.00639 Eigenvalues --- 0.01175 0.01512 0.01562 0.01713 0.01800 Eigenvalues --- 0.01824 0.01871 0.01898 0.02041 0.02074 Eigenvalues --- 0.02075 0.02111 0.02138 0.02143 0.02178 Eigenvalues --- 0.02182 0.02194 0.02210 0.02216 0.02233 Eigenvalues --- 0.02314 0.02430 0.02460 0.02496 0.02529 Eigenvalues --- 0.02606 0.04199 0.04568 0.04953 0.05495 Eigenvalues --- 0.05595 0.06310 0.06588 0.07162 0.07400 Eigenvalues --- 0.07619 0.08442 0.09387 0.11801 0.12665 Eigenvalues --- 0.15017 0.15716 0.15824 0.15923 0.15969 Eigenvalues --- 0.15999 0.16006 0.16010 0.16052 0.16113 Eigenvalues --- 0.16220 0.16515 0.18927 0.21143 0.22036 Eigenvalues --- 0.22658 0.23001 0.23154 0.23685 0.23744 Eigenvalues --- 0.23908 0.24208 0.24554 0.24820 0.25044 Eigenvalues --- 0.25073 0.25215 0.25671 0.25860 0.26457 Eigenvalues --- 0.27635 0.28684 0.32139 0.33347 0.34377 Eigenvalues --- 0.34393 0.34880 0.34975 0.35233 0.35322 Eigenvalues --- 0.35366 0.35390 0.35448 0.35547 0.35806 Eigenvalues --- 0.35860 0.35970 0.36572 0.37043 0.40279 Eigenvalues --- 0.40307 0.40864 0.41281 0.41883 0.42488 Eigenvalues --- 0.43189 0.44636 0.45037 0.45714 0.46167 Eigenvalues --- 0.46476 0.46615 0.46793 0.47341 0.48612 Eigenvalues --- 0.49350 0.50660 0.51697 0.52428 0.52554 Eigenvalues --- 0.53907 0.54489 0.55264 0.56500 0.57771 Eigenvalues --- 0.60164 0.66289 1.27127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.66545979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53118 0.46882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34431 -0.00000 -0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 -0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 -0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 -0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 -0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 -0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 -0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 -0.00000 0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 -0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 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0.00000 0.00000 0.00000 -0.00381 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 -0.00000 0.00000 0.00000 3.14106 D97 3.13920 0.00000 0.00000 -0.00000 0.00000 3.13920 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.128201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199661 5.353761 7.722901 2 9 0 -0.353514 7.414138 1.484367 3 9 0 2.963323 10.151450 4.811900 4 8 0 2.740258 5.924220 5.048013 5 1 0 1.794812 5.733466 4.986839 6 7 0 5.151501 6.093391 1.618928 7 7 0 4.904631 8.153365 2.518823 8 7 0 4.749087 7.200244 3.462771 9 7 0 1.888311 7.724066 8.746886 10 7 0 -0.113411 9.155265 15.937391 11 6 0 5.144340 7.439310 1.434994 12 6 0 4.894510 5.982174 2.908589 13 6 0 4.423718 7.547755 4.821988 14 6 0 2.926503 7.315733 5.137598 15 6 0 2.019886 8.094277 4.129282 16 6 0 1.196834 7.390932 3.244506 17 6 0 0.432061 8.102571 2.332729 18 6 0 0.409456 9.498761 2.320006 19 6 0 1.253637 10.187279 3.171574 20 6 0 2.052439 9.486104 4.033086 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212798 7.118832 7.595196 23 6 0 1.762075 5.501672 9.342430 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267528 7.319211 11.067517 26 6 0 1.062552 6.428584 12.129264 27 6 0 0.707233 6.896657 13.384006 28 6 0 0.552439 8.273063 13.593226 29 6 0 0.757149 9.172974 12.538517 30 6 0 1.111703 8.694494 11.288471 31 6 0 0.185246 8.759833 14.886361 32 1 0 5.327079 7.908243 0.477492 33 1 0 4.806010 5.068090 3.477529 34 1 0 1.175380 6.308218 3.204897 35 1 0 -0.315129 9.996500 1.675662 36 1 0 2.591970 8.917316 6.599777 37 1 0 1.604514 4.619035 9.947615 38 1 0 1.182178 5.359797 11.989216 39 1 0 0.550352 6.202921 14.202522 40 1 0 0.636948 10.238027 12.704089 41 1 0 1.271530 9.382206 10.465742 42 1 0 4.678256 8.595875 4.964103 43 1 0 5.011936 6.930210 5.505241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573249 0.966435 0.000000 6 N 6.820476 5.662832 5.608122 4.195394 4.768618 7 N 6.499005 5.409681 3.608216 4.006295 4.649514 8 N 5.296960 5.476895 3.703879 2.859480 3.633450 9 N 2.600736 7.606972 4.746784 4.200824 4.255489 10 N 9.342354 14.559501 11.585993 11.711602 11.630332 11 C 7.249719 5.498134 4.849333 4.596631 5.171541 12 C 5.552901 5.623227 4.973423 3.036658 3.740201 13 C 4.263253 5.829196 2.985312 2.349679 3.198432 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021130 2.345679 3.632859 2.790348 2.478002 17 C 6.303516 1.345655 4.092857 4.176811 3.809730 18 C 7.041102 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889247 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807664 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634411 4.184113 2.862422 2.982865 23 C 1.684113 8.359570 6.602207 4.424637 4.361878 24 C 2.559647 8.498676 6.067836 4.892954 4.870499 25 C 3.989777 9.719751 7.073192 6.352115 6.306129 26 C 4.675927 10.783803 8.427128 7.294738 7.213434 27 C 6.054418 11.958026 9.442702 8.635253 8.546827 28 C 6.759910 12.173043 9.297978 9.128214 9.058860 29 C 6.313271 11.248170 8.094766 8.402070 8.362703 30 C 5.005741 9.995331 6.891821 7.019255 6.996063 31 C 8.183786 13.480156 10.542726 10.552814 10.476170 32 H 8.294702 5.790257 5.422768 5.614059 6.127053 33 H 4.989774 6.008105 5.569254 2.732527 3.433373 34 H 4.729957 2.553587 4.533170 2.448136 1.972144 35 H 8.027969 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657038 37 H 2.417308 9.125407 7.670042 5.196107 5.087973 38 H 4.385973 10.813443 8.811713 7.136280 7.039051 39 H 6.739939 12.807634 10.468863 9.416921 9.311170 40 H 7.149151 11.611956 8.228376 9.035948 9.010420 41 H 4.961146 9.336978 5.951456 6.592922 6.603447 42 H 4.926022 6.230873 2.320339 3.301608 4.063022 43 H 3.913067 6.722326 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338868 3.387123 2.477943 3.777769 11.369277 15 C 4.484689 3.304365 2.948232 4.634289 12.046081 16 C 4.468278 3.854307 3.564057 5.555655 12.881729 17 C 5.178747 4.476728 4.552790 6.588273 13.656227 18 C 5.880054 4.696405 5.041973 6.829446 13.631748 19 C 5.862079 4.229970 4.607097 6.128159 12.880216 20 C 5.190649 3.493449 3.580828 5.035040 12.104249 21 C 5.765942 4.599791 3.767502 2.378330 9.926595 22 C 6.738196 5.838304 4.849364 1.340891 8.896657 23 C 8.455225 7.966728 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000684 1.337840 6.855097 25 C 10.289009 9.327620 8.364662 2.436105 5.384585 26 C 11.282686 10.492713 9.449556 3.714920 4.829028 27 C 12.602134 11.715360 10.717260 4.856174 3.506357 28 C 13.011001 11.899509 11.017664 5.056972 2.591668 29 C 12.166823 10.891992 10.109224 4.213707 3.508636 30 C 10.797489 9.570051 8.758136 2.829224 4.829665 31 C 14.415213 13.251279 12.399975 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436620 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286138 4.216939 3.692369 5.764246 13.110418 35 H 6.717255 5.599461 6.054675 7.747343 14.287942 36 H 6.271730 4.752495 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655337 3.341183 7.707532 38 H 11.128187 10.552205 9.423925 4.074445 5.627807 39 H 13.398858 12.620333 11.574380 5.819620 3.488078 40 H 12.666490 11.238264 10.561239 4.852357 3.491369 41 H 10.204734 8.824001 8.117633 2.466640 5.648761 42 H 4.204352 2.495287 2.051049 4.780511 11.986911 43 H 3.977835 3.228981 2.076943 4.571160 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516701 0.000000 14 C 4.317795 3.258821 1.547610 0.000000 15 C 4.177366 3.770217 2.560652 1.563581 0.000000 16 C 4.342750 3.971177 3.595251 2.565387 1.398191 17 C 4.842666 4.974047 4.736830 3.835185 2.397678 18 C 5.238675 5.729618 5.116702 4.363480 2.799918 19 C 5.069972 5.568485 4.443014 3.861283 2.425902 20 C 4.527615 4.649665 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829695 5.517958 3.572510 2.566697 3.605727 23 C 8.815992 7.171984 5.630737 4.725180 5.827948 24 C 9.020053 7.602977 5.681661 4.787967 5.746612 25 C 10.384103 9.028331 7.001456 6.157608 7.021814 26 C 11.491300 9.995200 8.120730 7.290044 8.227438 27 C 12.757793 11.318300 9.356513 8.550089 9.423760 28 C 13.023183 11.758538 9.614961 8.834608 9.578705 29 C 12.064049 10.956025 8.696544 7.932783 8.571658 30 C 10.720479 9.585862 7.355261 6.559552 7.241481 31 C 14.397071 13.166608 10.987509 10.229285 10.932685 32 H 1.081713 3.131628 4.452041 5.275455 4.930285 33 H 3.147873 1.080312 2.846481 3.367533 4.164742 34 H 4.490498 3.745133 3.834467 2.795863 2.181212 35 H 6.033485 6.691432 6.192931 5.447907 3.884714 36 H 5.947611 5.248011 2.896814 2.194298 2.666086 37 H 9.641008 7.888607 6.541969 5.670635 6.789907 38 H 11.463626 9.829881 8.164796 7.335736 8.364072 39 H 13.625093 12.102618 10.237478 9.437017 10.354077 40 H 12.455597 11.497432 9.149027 8.428146 8.946256 41 H 10.016382 9.044156 6.719632 5.949652 6.509187 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104099 2.766797 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642015 6.061661 5.468436 4.279991 23 C 6.408860 7.594045 8.192725 7.764850 6.644483 24 C 6.519521 7.596151 7.962540 7.366990 6.288569 25 C 7.823659 8.809550 9.055698 8.400710 7.402346 26 C 8.937733 9.958506 10.299226 9.716199 8.710707 27 C 10.163340 11.120282 11.369771 10.743394 9.795638 28 C 10.406220 11.262431 11.340558 10.619168 9.752833 29 C 9.473523 10.266916 10.229614 9.434773 8.609192 30 C 8.149350 9.000978 9.031797 8.254246 7.358821 31 C 11.765627 12.573248 12.590057 11.849696 11.036641 32 H 4.998290 5.238403 5.487042 5.389343 5.084797 33 H 4.298377 5.445187 6.348258 6.238514 5.235422 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941331 4.851464 4.839202 3.893137 2.683750 37 H 7.265073 8.455540 9.133471 8.777425 7.672721 38 H 8.977510 10.066441 10.546172 10.052886 9.004653 39 H 11.041170 12.021424 12.331934 11.749533 10.791339 40 H 9.894601 10.590904 10.412850 9.552577 8.817896 41 H 7.491128 8.275752 8.192055 7.338484 6.480716 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163580 3.795283 2.477413 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222594 32 H 6.597046 7.809202 9.853324 10.012243 11.356740 33 H 4.650648 5.280670 6.621979 7.226280 8.671581 34 H 3.871154 4.583455 6.218041 6.559866 7.927886 35 H 6.001878 7.050693 9.126752 8.863409 9.893413 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057718 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069521 2.667301 2.148976 42 H 2.696265 3.896510 6.103110 5.912482 7.107362 43 H 2.774749 3.498380 5.227460 5.401927 6.716459 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495575 13.745704 13.962549 12.959635 11.630343 33 H 9.524544 10.875749 11.432062 10.739872 9.370674 34 H 8.925891 10.206844 10.590847 9.772318 8.428674 35 H 11.131299 12.154817 12.072748 10.946671 9.804957 36 H 6.253650 7.325371 7.313213 6.220978 4.921859 37 H 2.885789 4.219177 5.267757 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313242 9.463145 9.570179 8.548677 7.261381 43 H 7.728321 8.978113 9.333052 8.520574 7.195156 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976952 5.218757 3.846260 0.000000 35 H 13.277887 6.134406 7.332258 4.261878 0.000000 36 H 8.630446 6.780961 5.428346 4.509914 5.819172 37 H 6.599374 10.693906 7.232789 6.964319 10.051237 38 H 4.576851 12.497783 9.255597 8.835373 11.406593 39 H 2.671842 14.632214 11.594133 11.015874 13.117260 40 H 2.674210 13.300936 11.368321 10.294073 11.072081 41 H 4.594478 10.880496 8.940876 7.885335 8.953231 42 H 10.893356 4.585138 3.830338 4.538537 6.140805 43 H 10.707467 5.131679 2.760709 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212517 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544388 6.333040 4.960388 4.305216 0.000000 41 H 4.111614 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078032 8.488049 10.397798 8.884605 43 H 3.317052 6.056958 7.692540 9.801906 9.050170 41 42 43 41 H 0.000000 42 H 6.518599 0.000000 43 H 6.679033 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961511327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000042 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3201. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2094 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2442 2008. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 0.000000151 0.000000322 2 9 -0.000001462 -0.000001382 0.000000694 3 9 -0.000001231 -0.000000107 -0.000000584 4 8 -0.000000108 -0.000000113 0.000000068 5 1 -0.000000070 -0.000000357 0.000000354 6 7 -0.000001089 -0.000000026 -0.000000601 7 7 -0.000001332 0.000000095 -0.000000829 8 7 -0.000000840 0.000000119 -0.000000693 9 7 0.000000480 0.000000166 0.000000030 10 7 0.000002091 0.000000689 0.000000444 11 6 -0.000001470 0.000000011 -0.000000797 12 6 -0.000000723 0.000000121 -0.000000509 13 6 -0.000000576 0.000000267 -0.000000579 14 6 -0.000000443 -0.000000036 -0.000000126 15 6 -0.000000851 -0.000000430 -0.000000003 16 6 -0.000000947 -0.000000751 0.000000301 17 6 -0.000001404 -0.000001034 0.000000407 18 6 -0.000001759 -0.000001139 0.000000185 19 6 -0.000001661 -0.000000575 -0.000000100 20 6 -0.000001210 -0.000000476 -0.000000186 21 6 -0.000000191 0.000000035 -0.000000119 22 6 0.000000319 0.000000110 0.000000012 23 6 0.000001182 0.000000229 0.000000355 24 6 0.000000953 0.000000278 0.000000259 25 6 0.000001218 0.000000342 0.000000266 26 6 0.000001719 0.000000441 0.000000486 27 6 0.000001937 0.000000645 0.000000524 28 6 0.000001653 0.000000552 0.000000408 29 6 0.000001138 0.000000357 0.000000267 30 6 0.000000921 0.000000373 0.000000164 31 6 0.000001961 0.000000535 0.000000187 32 1 -0.000001843 -0.000000103 -0.000000923 33 1 -0.000000323 0.000000196 -0.000000396 34 1 -0.000000707 -0.000000760 0.000000443 35 1 -0.000002033 -0.000001315 0.000000341 36 1 -0.000000412 0.000000036 -0.000000299 37 1 0.000001569 0.000000276 0.000000570 38 1 0.000001944 0.000000442 0.000000567 39 1 0.000002352 0.000000601 0.000000610 40 1 0.000000949 0.000000401 0.000000037 41 1 0.000000540 0.000000270 -0.000000011 42 1 -0.000000785 0.000000349 -0.000000838 43 1 -0.000000223 0.000000520 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000829 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 0.000000022 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= 1.41D-11 DEPred=-1.13D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00255 0.00430 0.00469 0.00660 Eigenvalues --- 0.01191 0.01515 0.01558 0.01712 0.01798 Eigenvalues --- 0.01820 0.01860 0.01921 0.02044 0.02074 Eigenvalues --- 0.02075 0.02107 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02193 0.02210 0.02216 0.02237 Eigenvalues --- 0.02309 0.02430 0.02457 0.02497 0.02529 Eigenvalues --- 0.02615 0.04210 0.04589 0.04951 0.05495 Eigenvalues --- 0.05601 0.06352 0.06598 0.07114 0.07401 Eigenvalues --- 0.07625 0.08441 0.09395 0.11715 0.12651 Eigenvalues --- 0.14980 0.15722 0.15821 0.15920 0.15974 Eigenvalues --- 0.16000 0.16006 0.16009 0.16049 0.16118 Eigenvalues --- 0.16215 0.16527 0.18909 0.21201 0.22036 Eigenvalues --- 0.22658 0.22994 0.23132 0.23688 0.23779 Eigenvalues --- 0.23900 0.24232 0.24557 0.24816 0.25062 Eigenvalues --- 0.25071 0.25203 0.25705 0.25864 0.26473 Eigenvalues --- 0.27628 0.28684 0.32113 0.33331 0.34375 Eigenvalues --- 0.34389 0.34887 0.34979 0.35231 0.35326 Eigenvalues --- 0.35365 0.35388 0.35449 0.35548 0.35807 Eigenvalues --- 0.35865 0.35969 0.36625 0.37097 0.40296 Eigenvalues --- 0.40339 0.40919 0.41338 0.41831 0.42489 Eigenvalues --- 0.43174 0.44566 0.45040 0.45707 0.46270 Eigenvalues --- 0.46526 0.46620 0.46814 0.47320 0.48657 Eigenvalues --- 0.49390 0.50591 0.51704 0.52433 0.52672 Eigenvalues --- 0.53884 0.54479 0.55248 0.56580 0.57695 Eigenvalues --- 0.60137 0.66184 1.27117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.21298184D-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= 7.41865352D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 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0.00000 0.00000 0.00920 D27 -3.08077 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00000 -0.00000 -2.17861 D44 1.02084 -0.00000 0.00000 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-3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13037 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08994 0.00000 0.00000 0.00001 0.00001 -3.08993 D80 0.05225 0.00000 0.00000 0.00001 0.00001 0.05226 D81 0.06228 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 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 0.000008 0.000004 NO Predicted change in Energy=-5.238997D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199656 5.353762 7.722900 2 9 0 -0.353504 7.414140 1.484351 3 9 0 2.963317 10.151451 4.811901 4 8 0 2.740250 5.924221 5.048013 5 1 0 1.794804 5.733468 4.986837 6 7 0 5.151501 6.093390 1.618934 7 7 0 4.904635 8.153364 2.518828 8 7 0 4.749085 7.200243 3.462775 9 7 0 1.888306 7.724067 8.746886 10 7 0 -0.113400 9.155261 15.937396 11 6 0 5.144346 7.439309 1.435000 12 6 0 4.894505 5.982173 2.908593 13 6 0 4.423712 7.547754 4.821992 14 6 0 2.926496 7.315734 5.137598 15 6 0 2.019883 8.094278 4.129278 16 6 0 1.196836 7.390934 3.244498 17 6 0 0.432068 8.102572 2.332717 18 6 0 0.409463 9.498762 2.319994 19 6 0 1.253639 10.187280 3.171566 20 6 0 2.052437 9.486105 4.033082 21 6 0 2.575575 7.839580 6.472953 22 6 0 2.212791 7.118833 7.595196 23 6 0 1.762073 5.501673 9.342431 24 6 0 1.641627 6.846402 9.726003 25 6 0 1.267528 7.319210 11.067518 26 6 0 1.062561 6.428583 12.129267 27 6 0 0.707246 6.896656 13.384010 28 6 0 0.552445 8.273062 13.593230 29 6 0 0.757145 9.172972 12.538519 30 6 0 1.111696 8.694493 11.288472 31 6 0 0.185255 8.759831 14.886365 32 1 0 5.327090 7.908242 0.477499 33 1 0 4.806000 5.068089 3.477533 34 1 0 1.175383 6.308219 3.204889 35 1 0 -0.315118 9.996502 1.675645 36 1 0 2.591960 8.917317 6.599776 37 1 0 1.604513 4.619036 9.947616 38 1 0 1.182194 5.359797 11.989220 39 1 0 0.550372 6.202920 14.202527 40 1 0 0.636939 10.238025 12.704090 41 1 0 1.271516 9.382205 10.465741 42 1 0 4.678250 8.595874 4.964107 43 1 0 5.011928 6.930210 5.505246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048636 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239691 0.000000 5 H 2.791795 4.439290 4.573248 0.966435 0.000000 6 N 6.820472 5.662824 5.608124 4.195394 4.768619 7 N 6.499003 5.409678 3.608220 4.006297 4.649517 8 N 5.296956 5.476890 3.703881 2.859480 3.633451 9 N 2.600736 7.606982 4.746783 4.200823 4.255490 10 N 9.342354 14.559522 11.585992 11.711602 11.630333 11 C 7.249717 5.498129 4.849337 4.596632 5.171544 12 C 5.552897 5.623219 4.973425 3.036657 3.740200 13 C 4.263249 5.829193 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522927 3.618176 2.363896 2.464173 2.521803 16 C 5.021136 2.345679 3.632859 2.790348 2.478004 17 C 6.303522 1.345655 4.092857 4.176811 3.809732 18 C 7.041109 2.371933 3.627365 5.064780 4.817537 19 C 6.706153 3.622142 2.369595 4.889247 4.839888 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800574 2.873010 2.392943 2.693298 22 C 1.769733 6.634418 4.184112 2.862421 2.982865 23 C 1.684113 8.359582 6.602206 4.424636 4.361880 24 C 2.559647 8.498688 6.067834 4.892953 4.870501 25 C 3.989777 9.719766 7.073191 6.352114 6.306130 26 C 4.675927 10.783821 8.427126 7.294737 7.213437 27 C 6.054418 11.958046 9.442701 8.635253 8.546830 28 C 6.759910 12.173062 9.297977 9.128213 9.058862 29 C 6.313271 11.248185 8.094766 8.402070 8.362704 30 C 5.005741 9.995345 6.891821 7.019254 6.996064 31 C 8.183786 13.480175 10.542725 10.552813 10.476172 32 H 8.294700 5.790253 5.422772 5.614061 6.127056 33 H 4.989768 6.008095 5.569254 2.732525 3.433370 34 H 4.729962 2.553587 4.533170 2.448136 1.972146 35 H 8.027977 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125420 7.670041 5.196106 5.087975 38 H 4.385972 10.813463 8.811711 7.136279 7.039055 39 H 6.739939 12.807656 10.468861 9.416920 9.311173 40 H 7.149151 11.611970 8.228376 9.035947 9.010420 41 H 4.961147 9.336988 5.951457 6.592922 6.603446 42 H 4.926019 6.230871 2.320341 3.301608 4.063022 43 H 3.913061 6.722324 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559968 14.361143 13.530781 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675913 12.112872 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304366 2.948231 4.634293 12.046088 16 C 4.468272 3.854305 3.564054 5.555663 12.881741 17 C 5.178741 4.476726 4.552786 6.588282 13.656243 18 C 5.880049 4.696403 5.041969 6.829456 13.631765 19 C 5.862076 4.229971 4.607096 6.128166 12.880228 20 C 5.190648 3.493451 3.580828 5.035044 12.104255 21 C 5.765941 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849362 1.340891 8.896657 23 C 8.455221 7.966726 6.810120 2.304266 7.769149 24 C 8.866274 8.018650 7.000680 1.337840 6.855097 25 C 10.289005 9.327618 8.364658 2.436105 5.384585 26 C 11.282681 10.492709 9.449550 3.714920 4.829027 27 C 12.602129 11.715356 10.717254 4.856174 3.506357 28 C 13.010997 11.899506 11.017660 5.056972 2.591668 29 C 12.166821 10.891992 10.109222 4.213708 3.508636 30 C 10.797487 9.570050 8.758134 2.829224 4.829665 31 C 14.415208 13.251276 12.399970 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005487 34 H 4.286131 4.216937 3.692365 5.764253 13.110429 35 H 6.717248 5.599458 6.054671 7.747354 14.287964 36 H 6.271730 4.752497 4.176398 2.555202 9.724543 37 H 9.171793 8.863925 7.655333 3.341183 7.707531 38 H 11.128180 10.552199 9.423917 4.074444 5.627807 39 H 13.398851 12.620327 11.574373 5.819620 3.488078 40 H 12.666490 11.238265 10.561239 4.852357 3.491368 41 H 10.204734 8.824003 8.117634 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780508 11.986905 43 H 3.977835 3.228980 2.076943 4.571154 11.834255 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770214 2.560651 1.563581 0.000000 16 C 4.342747 3.971171 3.595249 2.565386 1.398191 17 C 4.842662 4.974040 4.736828 3.835185 2.397678 18 C 5.238671 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568482 4.443014 3.861283 2.425902 20 C 4.527616 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517955 3.572507 2.566697 3.605730 23 C 8.815989 7.171979 5.630732 4.725179 5.827952 24 C 9.020051 7.602972 5.681657 4.787967 5.746617 25 C 10.384101 9.028327 7.001452 6.157608 7.021819 26 C 11.491296 9.995194 8.120723 7.290043 8.227443 27 C 12.757789 11.318294 9.356506 8.550088 9.423767 28 C 13.023181 11.758533 9.614956 8.834608 9.578711 29 C 12.064048 10.956022 8.696542 7.932783 8.571664 30 C 10.720479 9.585859 7.355258 6.559552 7.241486 31 C 14.397068 13.166603 10.987504 10.229285 10.932691 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367531 4.164738 34 H 4.490494 3.745126 3.834464 2.795862 2.181211 35 H 6.033481 6.691425 6.192930 5.447907 3.884714 36 H 5.947612 5.248011 2.896815 2.194298 2.666088 37 H 9.641005 7.888601 6.541964 5.670634 6.789911 38 H 11.463620 9.829872 8.164788 7.335735 8.364078 39 H 13.625087 12.102610 10.237470 9.437016 10.354084 40 H 12.455598 11.497430 9.149026 8.428147 8.946261 41 H 10.016384 9.044156 6.719632 5.949653 6.509191 42 H 3.742925 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539086 4.669619 4.969104 4.261264 2.989597 22 C 4.476023 5.642021 6.061667 5.468441 4.279994 23 C 6.408868 7.594055 8.192734 7.764856 6.644486 24 C 6.519530 7.596162 7.962551 7.366997 6.288573 25 C 7.823669 8.809563 9.055711 8.400719 7.402351 26 C 8.937744 9.958521 10.299241 9.716209 8.710712 27 C 10.163352 11.120298 11.369788 10.743406 9.795644 28 C 10.406231 11.262446 11.340574 10.619180 9.752839 29 C 9.473533 10.266929 10.229628 9.434784 8.609198 30 C 8.149359 9.000989 9.031810 8.254255 7.358827 31 C 11.765639 12.573264 12.590074 11.849708 11.036648 32 H 4.998289 5.238401 5.487039 5.389343 5.084799 33 H 4.298369 5.445179 6.348252 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941333 4.851467 4.839205 3.893139 2.683751 37 H 7.265082 8.455550 9.133482 8.777432 7.672725 38 H 8.977522 10.066457 10.546188 10.052896 9.004659 39 H 11.041182 12.021442 12.331952 11.749546 10.791345 40 H 9.894610 10.590916 10.412862 9.552587 8.817902 41 H 7.491135 8.275761 8.192065 7.338492 6.480720 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216616 4.263463 2.792919 29 C 6.471144 5.547507 4.970241 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853321 10.012242 11.356739 33 H 4.650646 5.280666 6.621972 7.226274 8.671575 34 H 3.871156 4.583460 6.218049 6.559874 7.927896 35 H 6.001882 7.050701 9.126764 8.863422 9.893429 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206451 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916055 4.624014 3.405215 41 H 4.474664 3.774769 4.069521 2.667301 2.148976 42 H 2.696264 3.896507 6.103105 5.912478 7.107357 43 H 2.774748 3.498376 5.227453 5.401920 6.716451 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495571 13.745701 13.962547 12.959636 11.630343 33 H 9.524536 10.875741 11.432056 10.739868 9.370671 34 H 8.925903 10.206856 10.590858 9.772327 8.428682 35 H 11.131319 12.154838 12.072768 10.946688 9.804972 36 H 6.253649 7.325370 7.313213 6.220979 4.921860 37 H 2.885789 4.219176 5.267756 5.307461 4.318578 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313235 9.463138 9.570174 8.548674 7.261379 43 H 7.728310 8.978103 9.333044 8.520568 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850747 4.163917 0.000000 34 H 11.976962 5.218755 3.846250 0.000000 35 H 13.277908 6.134402 7.332251 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509915 5.819176 37 H 6.599373 10.693903 7.232782 6.964327 10.051250 38 H 4.576851 12.497779 9.255587 8.835385 11.406612 39 H 2.671842 14.632210 11.594124 11.015887 13.117283 40 H 2.674210 13.300938 11.368319 10.294081 11.072098 41 H 4.594478 10.880498 8.940874 7.885341 8.953243 42 H 10.893351 4.585138 3.830339 4.538534 6.140803 43 H 10.707458 5.131678 2.760711 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212517 0.000000 39 H 8.326936 4.660920 2.451282 0.000000 40 H 6.544389 6.333039 4.960388 4.305216 0.000000 41 H 4.111616 4.802824 4.302178 4.958979 2.478976 42 H 2.670458 7.078027 8.488040 10.397789 8.884604 43 H 3.317052 6.056950 7.692527 9.801894 9.050167 41 42 43 41 H 0.000000 42 H 6.518599 0.000000 43 H 6.679032 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167034 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960775164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000006 0.000004 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3064 2933. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 0.000000103 0.000000330 2 9 -0.000001438 -0.000001355 0.000000729 3 9 -0.000001222 -0.000000106 -0.000000598 4 8 -0.000000071 -0.000000125 0.000000056 5 1 -0.000000107 -0.000000353 0.000000355 6 7 -0.000001081 0.000000015 -0.000000619 7 7 -0.000001334 0.000000092 -0.000000860 8 7 -0.000000857 0.000000144 -0.000000650 9 7 0.000000463 0.000000135 0.000000093 10 7 0.000002098 0.000000679 0.000000409 11 6 -0.000001483 -0.000000020 -0.000000792 12 6 -0.000000702 0.000000118 -0.000000540 13 6 -0.000000588 0.000000269 -0.000000590 14 6 -0.000000388 -0.000000067 -0.000000185 15 6 -0.000000827 -0.000000488 0.000000052 16 6 -0.000001006 -0.000000768 0.000000243 17 6 -0.000001398 -0.000001049 0.000000388 18 6 -0.000001737 -0.000001123 0.000000210 19 6 -0.000001705 -0.000000611 -0.000000137 20 6 -0.000001196 -0.000000379 -0.000000182 21 6 -0.000000192 0.000000058 -0.000000166 22 6 0.000000287 0.000000104 0.000000109 23 6 0.000001186 0.000000277 0.000000384 24 6 0.000000964 0.000000261 0.000000241 25 6 0.000001217 0.000000341 0.000000248 26 6 0.000001726 0.000000459 0.000000420 27 6 0.000001953 0.000000480 0.000000468 28 6 0.000001669 0.000000527 0.000000350 29 6 0.000001177 0.000000445 0.000000134 30 6 0.000000946 0.000000307 0.000000120 31 6 0.000001885 0.000000631 0.000000450 32 1 -0.000001851 -0.000000109 -0.000000913 33 1 -0.000000325 0.000000173 -0.000000378 34 1 -0.000000706 -0.000000761 0.000000446 35 1 -0.000002034 -0.000001318 0.000000364 36 1 -0.000000414 0.000000077 -0.000000299 37 1 0.000001565 0.000000306 0.000000537 38 1 0.000001930 0.000000466 0.000000581 39 1 0.000002334 0.000000595 0.000000644 40 1 0.000000947 0.000000434 0.000000061 41 1 0.000000543 0.000000268 0.000000012 42 1 -0.000000781 0.000000366 -0.000000834 43 1 -0.000000216 0.000000503 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002334 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000022 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 Trust test= 0.00D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00261 0.00431 0.00456 0.00642 Eigenvalues --- 0.01185 0.01513 0.01563 0.01712 0.01798 Eigenvalues --- 0.01825 0.01878 0.01880 0.02043 0.02074 Eigenvalues --- 0.02075 0.02113 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02195 0.02210 0.02216 0.02237 Eigenvalues --- 0.02314 0.02429 0.02459 0.02496 0.02529 Eigenvalues --- 0.02612 0.04208 0.04579 0.04948 0.05495 Eigenvalues --- 0.05601 0.06322 0.06597 0.07140 0.07398 Eigenvalues --- 0.07618 0.08442 0.09377 0.11756 0.12657 Eigenvalues --- 0.15011 0.15709 0.15816 0.15923 0.15971 Eigenvalues --- 0.16000 0.16006 0.16009 0.16046 0.16119 Eigenvalues --- 0.16209 0.16514 0.18892 0.21153 0.22037 Eigenvalues --- 0.22661 0.23006 0.23145 0.23689 0.23731 Eigenvalues --- 0.23894 0.24222 0.24560 0.24794 0.25022 Eigenvalues --- 0.25067 0.25207 0.25717 0.25863 0.26448 Eigenvalues --- 0.27612 0.28693 0.32112 0.33360 0.34374 Eigenvalues --- 0.34426 0.34883 0.34981 0.35230 0.35327 Eigenvalues --- 0.35364 0.35388 0.35447 0.35549 0.35808 Eigenvalues --- 0.35864 0.35977 0.36589 0.37089 0.40303 Eigenvalues --- 0.40335 0.40894 0.41323 0.41865 0.42490 Eigenvalues --- 0.43195 0.44590 0.44991 0.45708 0.46145 Eigenvalues --- 0.46503 0.46596 0.46789 0.47269 0.48641 Eigenvalues --- 0.49431 0.50585 0.51708 0.52435 0.52568 Eigenvalues --- 0.53865 0.54471 0.55149 0.56584 0.57733 Eigenvalues --- 0.60165 0.66275 1.27109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.50226577D-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= 8.03363965D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76280 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D30 1.14721 -0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00001 0.00001 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00001 0.00001 2.00225 D42 -1.08150 -0.00000 0.00000 0.00001 0.00001 -1.08149 D43 -2.17861 0.00000 0.00000 0.00001 0.00001 -2.17860 D44 1.02084 0.00000 0.00000 0.00001 0.00001 1.02085 D45 0.09630 -0.00000 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0.06222 D82 -3.07872 -0.00000 0.00000 -0.00006 -0.00006 -3.07877 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.612223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199683 5.353760 7.722905 2 9 0 -0.353532 7.414110 1.484396 3 9 0 2.963317 10.151449 4.811896 4 8 0 2.740283 5.924217 5.048017 5 1 0 1.794839 5.733456 4.986843 6 7 0 5.151500 6.093408 1.618916 7 7 0 4.904626 8.153380 2.518813 8 7 0 4.749091 7.200258 3.462761 9 7 0 1.888322 7.724064 8.746887 10 7 0 -0.113430 9.155272 15.937380 11 6 0 5.144332 7.439327 1.434982 12 6 0 4.894516 5.982189 2.908577 13 6 0 4.423728 7.547766 4.821981 14 6 0 2.926517 7.315732 5.137600 15 6 0 2.019887 8.094269 4.129289 16 6 0 1.196831 7.390917 3.244521 17 6 0 0.432047 8.102549 2.332750 18 6 0 0.409433 9.498739 2.320025 19 6 0 1.253617 10.187265 3.171583 20 6 0 2.052430 9.486096 4.033090 21 6 0 2.575599 7.839577 6.472956 22 6 0 2.212815 7.118830 7.595199 23 6 0 1.762089 5.501671 9.342433 24 6 0 1.641637 6.846400 9.726003 25 6 0 1.267530 7.319211 11.067515 26 6 0 1.062487 6.428581 12.129247 27 6 0 0.707163 6.896656 13.383987 28 6 0 0.552430 8.273068 13.593220 29 6 0 0.757205 9.172980 12.538526 30 6 0 1.111763 8.694499 11.288482 31 6 0 0.185232 8.759840 14.886352 32 1 0 5.327063 7.908262 0.477479 33 1 0 4.806024 5.068104 3.477517 34 1 0 1.175383 6.308202 3.204915 35 1 0 -0.315161 9.996473 1.675686 36 1 0 2.591982 8.917314 6.599778 37 1 0 1.604533 4.619034 9.947618 38 1 0 1.182062 5.359790 11.989189 39 1 0 0.550230 6.202918 14.202490 40 1 0 0.637050 10.238038 12.704107 41 1 0 1.271640 9.382213 10.465764 42 1 0 4.678258 8.595888 4.964093 43 1 0 5.011955 6.930227 5.505230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048614 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439283 4.573249 0.966435 0.000000 6 N 6.820483 5.662838 5.608116 4.195393 4.768613 7 N 6.499012 5.409692 3.608211 4.006297 4.649514 8 N 5.296967 5.476900 3.703874 2.859480 3.633448 9 N 2.600736 7.606954 4.746784 4.200824 4.255489 10 N 9.342355 14.559466 11.585989 11.711603 11.630330 11 C 7.249726 5.498144 4.849327 4.596632 5.171539 12 C 5.552909 5.623229 4.973418 3.036657 3.740195 13 C 4.263262 5.829199 2.985309 2.349679 3.198431 14 C 3.325872 4.910632 2.854597 1.406777 1.951159 15 C 4.522918 3.618176 2.363896 2.464174 2.521801 16 C 5.021120 2.345679 3.632860 2.790349 2.477998 17 C 6.303504 1.345655 4.092857 4.176812 3.809726 18 C 7.041092 2.371933 3.627365 5.064781 4.817533 19 C 6.706142 3.622142 2.369595 4.889248 4.839886 20 C 5.541897 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800566 2.873012 2.392943 2.693300 22 C 1.769733 6.634399 4.184113 2.862422 2.982865 23 C 1.684113 8.359547 6.602208 4.424638 4.361876 24 C 2.559647 8.498652 6.067836 4.892954 4.870498 25 C 3.989777 9.719723 7.073191 6.352115 6.306127 26 C 4.675928 10.783749 8.427130 7.294738 7.213423 27 C 6.054419 11.957972 9.442703 8.635254 8.546818 28 C 6.759911 12.173011 9.297975 9.128214 9.058859 29 C 6.313272 11.248163 8.094760 8.402071 8.362711 30 C 5.005742 9.995329 6.891816 7.019256 6.996072 31 C 8.183787 13.480122 10.542722 10.552814 10.476169 32 H 8.294708 5.790270 5.422762 5.614061 6.127051 33 H 4.989782 6.008103 5.569249 2.732524 3.433365 34 H 4.729946 2.553586 4.533171 2.448138 1.972137 35 H 8.027957 2.589722 4.539631 6.106686 5.795617 36 H 3.756892 6.091208 2.203974 3.374698 3.657041 37 H 2.417307 9.125382 7.670042 5.196107 5.087970 38 H 4.385974 10.813370 8.811720 7.136281 7.039032 39 H 6.739940 12.807565 10.468866 9.416921 9.311155 40 H 7.149152 11.611966 8.228366 9.035948 9.010433 41 H 4.961147 9.337001 5.951447 6.592923 6.603464 42 H 4.926030 6.230875 2.320335 3.301608 4.063021 43 H 3.913081 6.722329 3.879936 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031613 0.000000 10 N 15.559978 14.361150 13.530792 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521214 12 C 1.319711 2.205922 1.346091 6.793908 14.314248 13 C 3.592274 2.429529 1.440174 4.675922 12.112885 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484687 3.304368 2.948232 4.634282 12.046069 16 C 4.468280 3.854315 3.564061 5.555643 12.881708 17 C 5.178749 4.476736 4.552793 6.588258 13.656198 18 C 5.880054 4.696410 5.041973 6.829432 13.631718 19 C 5.862076 4.229972 4.607096 6.128149 12.880194 20 C 5.190645 3.493449 3.580825 5.035034 12.104236 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738199 5.838307 4.849368 1.340891 8.896657 23 C 8.455234 7.966736 6.810134 2.304266 7.769151 24 C 8.866284 8.018658 7.000692 1.337840 6.855097 25 C 10.289016 9.327626 8.364670 2.436104 5.384586 26 C 11.282705 10.492731 9.449577 3.714921 4.829027 27 C 12.602152 11.715376 10.717279 4.856175 3.506357 28 C 13.011008 11.899513 11.017671 5.056971 2.591668 29 C 12.166819 10.891985 10.109219 4.213706 3.508636 30 C 10.797484 9.570043 8.758129 2.829222 4.829665 31 C 14.415219 13.251283 12.399981 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436622 33 H 2.150582 3.232300 2.132965 6.582808 14.005505 34 H 4.286144 4.216950 3.692375 5.764234 13.110398 35 H 6.717255 5.599466 6.054676 7.747326 14.287906 36 H 6.271728 4.752493 4.176396 2.555202 9.724541 37 H 9.171806 8.863936 7.655347 3.341183 7.707536 38 H 11.128217 10.552235 9.423959 4.074447 5.627806 39 H 13.398882 12.620356 11.574408 5.819621 3.488078 40 H 12.666479 11.238248 10.561225 4.852354 3.491369 41 H 10.204719 8.823982 8.117614 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780517 11.986918 43 H 3.977836 3.228980 2.076943 4.571170 11.834279 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317795 3.258819 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563582 0.000000 16 C 4.342757 3.971177 3.595253 2.565387 1.398191 17 C 4.842673 4.974047 4.736832 3.835185 2.397678 18 C 5.238678 5.729616 5.116703 4.363480 2.799917 19 C 5.069971 5.568482 4.443014 3.861284 2.425902 20 C 4.527613 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422077 22 C 6.829698 5.517962 3.572515 2.566697 3.605722 23 C 8.816000 7.171994 5.630747 4.725180 5.827940 24 C 9.020059 7.602985 5.681670 4.787967 5.746604 25 C 10.384108 9.028340 7.001466 6.157608 7.021804 26 C 11.491317 9.995222 8.120754 7.290046 8.227421 27 C 12.757808 11.318320 9.356535 8.550090 9.423743 28 C 13.023188 11.758547 9.614970 8.834607 9.578694 29 C 12.064043 10.956022 8.696539 7.932780 8.571654 30 C 10.720472 9.585857 7.355253 6.559549 7.241478 31 C 14.397075 13.166617 10.987517 10.229284 10.932673 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846482 3.367530 4.164738 34 H 4.490507 3.745137 3.834470 2.795864 2.181212 35 H 6.033489 6.691430 6.192932 5.447907 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666085 37 H 9.641016 7.888617 6.541979 5.670635 6.789899 38 H 11.463653 9.829914 8.164834 7.335742 8.364051 39 H 13.625114 12.102645 10.237508 9.437019 10.354056 40 H 12.455583 11.497420 9.149011 8.428141 8.946255 41 H 10.016365 9.044140 6.719609 5.949647 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539080 4.669612 4.969098 4.261260 2.989595 22 C 4.476008 5.642004 6.061651 5.468430 4.279987 23 C 6.408845 7.594026 8.192707 7.764838 6.644476 24 C 6.519506 7.596131 7.962521 7.366977 6.288561 25 C 7.823641 8.809527 9.055676 8.400694 7.402337 26 C 8.937700 9.958463 10.299184 9.716170 8.710691 27 C 10.163308 11.120238 11.369729 10.743365 9.795622 28 C 10.406200 11.262404 11.340531 10.619149 9.752821 29 C 9.473518 10.266909 10.229606 9.434766 8.609187 30 C 8.149348 9.000976 9.031794 8.254243 7.358818 31 C 11.765607 12.573220 12.590029 11.849675 11.036629 32 H 4.998298 5.238412 5.487046 5.389343 5.084796 33 H 4.298374 5.445184 6.348254 6.238509 5.235417 34 H 1.083651 2.129061 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941330 4.851463 4.839201 3.893137 2.683750 37 H 7.265057 8.455520 9.133453 8.777413 7.672714 38 H 8.977467 10.066383 10.546118 10.052851 9.004635 39 H 11.041129 12.021369 12.331880 11.749497 10.791319 40 H 9.894605 10.590911 10.412855 9.552578 8.817894 41 H 7.491142 8.275771 8.192073 7.338495 6.480719 42 H 4.065613 5.019727 5.101872 4.180160 2.924757 43 H 4.458498 5.693376 6.158409 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728349 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809205 9.853330 10.012248 11.356745 33 H 4.650647 5.280674 6.621990 7.226289 8.671591 34 H 3.871151 4.583446 6.218026 6.559851 7.927869 35 H 6.001874 7.050683 9.126731 8.863387 9.893387 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206458 4.843947 2.713279 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896515 6.103120 5.912492 7.107371 43 H 2.774751 3.498389 5.227478 5.401944 6.716475 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495589 13.745717 13.962552 12.959628 11.630336 33 H 9.524568 10.875771 11.432073 10.739871 9.370671 34 H 8.925858 10.206812 10.590828 9.772314 8.428673 35 H 11.131249 12.154765 12.072716 10.946662 9.804953 36 H 6.253653 7.325373 7.313211 6.220973 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313269 9.463170 9.570188 8.548668 7.261371 43 H 7.728360 8.978149 9.333068 8.520569 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322507 0.000000 33 H 12.850764 4.163917 0.000000 34 H 11.976932 5.218768 3.846259 0.000000 35 H 13.277852 6.134412 7.332254 4.261878 0.000000 36 H 8.630443 6.780959 5.428344 4.509913 5.819171 37 H 6.599378 10.693913 7.232801 6.964302 10.051216 38 H 4.576850 12.497808 9.255633 8.835327 11.406527 39 H 2.671842 14.632234 11.594164 11.015833 13.117195 40 H 2.674210 13.300921 11.368312 10.294079 11.072088 41 H 4.594478 10.880479 8.940862 7.885350 8.953253 42 H 10.893364 4.585137 3.830339 4.538540 6.140805 43 H 10.707483 5.131678 2.760712 4.516375 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212514 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544379 6.333045 4.960388 4.305216 0.000000 41 H 4.111603 4.802829 4.302178 4.958979 2.478975 42 H 2.670454 7.078042 8.488091 10.397832 8.884584 43 H 3.317050 6.056975 7.692599 9.801954 9.050151 41 42 43 41 H 0.000000 42 H 6.518568 0.000000 43 H 6.679004 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167025 0.0585117 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5964128991 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000059 -0.000034 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2485 1737. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000712 0.000000116 0.000000271 2 9 -0.000001436 -0.000001354 0.000000706 3 9 -0.000001231 -0.000000122 -0.000000611 4 8 -0.000000037 -0.000000154 0.000000069 5 1 -0.000000102 -0.000000335 0.000000379 6 7 -0.000001087 -0.000000008 -0.000000628 7 7 -0.000001396 0.000000053 -0.000000891 8 7 -0.000000805 0.000000118 -0.000000626 9 7 0.000000465 0.000000185 0.000000041 10 7 0.000002112 0.000000673 0.000000400 11 6 -0.000001433 0.000000043 -0.000000787 12 6 -0.000000730 0.000000146 -0.000000516 13 6 -0.000000585 0.000000243 -0.000000563 14 6 -0.000000478 0.000000050 -0.000000234 15 6 -0.000000831 -0.000000501 0.000000048 16 6 -0.000000989 -0.000000702 0.000000257 17 6 -0.000001394 -0.000000993 0.000000408 18 6 -0.000001685 -0.000001089 0.000000223 19 6 -0.000001683 -0.000000834 -0.000000099 20 6 -0.000001268 -0.000000316 -0.000000223 21 6 -0.000000176 -0.000000014 -0.000000185 22 6 0.000000357 0.000000163 0.000000074 23 6 0.000001214 0.000000236 0.000000407 24 6 0.000000874 0.000000249 0.000000312 25 6 0.000001230 0.000000364 0.000000268 26 6 0.000001732 0.000000460 0.000000426 27 6 0.000001963 0.000000576 0.000000505 28 6 0.000001686 0.000000502 0.000000315 29 6 0.000001139 0.000000417 0.000000196 30 6 0.000000942 0.000000291 0.000000120 31 6 0.000001876 0.000000626 0.000000422 32 1 -0.000001836 -0.000000112 -0.000000930 33 1 -0.000000331 0.000000176 -0.000000373 34 1 -0.000000708 -0.000000761 0.000000451 35 1 -0.000002044 -0.000001330 0.000000353 36 1 -0.000000419 0.000000077 -0.000000294 37 1 0.000001576 0.000000269 0.000000583 38 1 0.000001972 0.000000436 0.000000556 39 1 0.000002352 0.000000603 0.000000646 40 1 0.000000933 0.000000420 0.000000060 41 1 0.000000528 0.000000277 -0.000000017 42 1 -0.000000764 0.000000364 -0.000000827 43 1 -0.000000213 0.000000493 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000025 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 38 DE= 2.27D-12 DEPred=-7.61D-12 R=-2.99D-01 Trust test=-2.99D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00255 0.00431 0.00456 0.00663 Eigenvalues --- 0.01188 0.01514 0.01548 0.01712 0.01796 Eigenvalues --- 0.01810 0.01849 0.01946 0.02048 0.02074 Eigenvalues --- 0.02075 0.02109 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02192 0.02210 0.02216 0.02236 Eigenvalues --- 0.02311 0.02430 0.02457 0.02500 0.02529 Eigenvalues --- 0.02619 0.04220 0.04603 0.04950 0.05499 Eigenvalues --- 0.05611 0.06361 0.06611 0.07122 0.07397 Eigenvalues --- 0.07619 0.08441 0.09387 0.11697 0.12661 Eigenvalues --- 0.14984 0.15719 0.15826 0.15919 0.15973 Eigenvalues --- 0.15999 0.16006 0.16008 0.16048 0.16120 Eigenvalues --- 0.16213 0.16509 0.18896 0.21226 0.22037 Eigenvalues --- 0.22660 0.23002 0.23132 0.23684 0.23785 Eigenvalues --- 0.23895 0.24221 0.24557 0.24795 0.25036 Eigenvalues --- 0.25069 0.25209 0.25752 0.25867 0.26424 Eigenvalues --- 0.27612 0.28704 0.32086 0.33341 0.34373 Eigenvalues --- 0.34399 0.34886 0.34979 0.35232 0.35326 Eigenvalues --- 0.35366 0.35389 0.35448 0.35549 0.35808 Eigenvalues --- 0.35868 0.35973 0.36638 0.37135 0.40308 Eigenvalues --- 0.40402 0.40934 0.41300 0.41897 0.42491 Eigenvalues --- 0.43211 0.44606 0.45057 0.45703 0.46217 Eigenvalues --- 0.46502 0.46613 0.46816 0.47314 0.48656 Eigenvalues --- 0.49418 0.50554 0.51717 0.52441 0.52569 Eigenvalues --- 0.53853 0.54479 0.55143 0.56598 0.57709 Eigenvalues --- 0.60161 0.66245 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.30086079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44023 0.55977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 -0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 0.00000 -0.00000 2.64712 R41 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 -0.00000 0.00000 -0.00000 2.64842 R43 2.70170 0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 -0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 -0.00000 -0.00000 0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 -0.00000 -0.00000 -0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00001 -0.00000 -0.00001 -3.11567 D73 -3.06734 0.00000 -0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 -0.00000 -0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00433 D76 3.13585 0.00000 -0.00000 0.00000 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D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.940333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199667 5.353761 7.722902 2 9 0 -0.353517 7.414127 1.484371 3 9 0 2.963317 10.151450 4.811898 4 8 0 2.740265 5.924220 5.048014 5 1 0 1.794820 5.733463 4.986840 6 7 0 5.151502 6.093397 1.618927 7 7 0 4.904630 8.153370 2.518821 8 7 0 4.749088 7.200249 3.462769 9 7 0 1.888312 7.724066 8.746886 10 7 0 -0.113412 9.155266 15.937389 11 6 0 5.144340 7.439316 1.434992 12 6 0 4.894512 5.982179 2.908587 13 6 0 4.423720 7.547760 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019885 8.094274 4.129283 16 6 0 1.196834 7.390926 3.244508 17 6 0 0.432058 8.102562 2.332732 18 6 0 0.409449 9.498752 2.320008 19 6 0 1.253628 10.187274 3.171574 20 6 0 2.052434 9.486101 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762079 5.501672 9.342431 24 6 0 1.641630 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062529 6.428582 12.129258 27 6 0 0.707210 6.896656 13.383999 28 6 0 0.552439 8.273064 13.593225 29 6 0 0.757172 9.172976 12.538522 30 6 0 1.111726 8.694496 11.288476 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327078 7.908249 0.477490 33 1 0 4.806014 5.068095 3.477527 34 1 0 1.175383 6.308212 3.204900 35 1 0 -0.315139 9.996489 1.675665 36 1 0 2.591969 8.917316 6.599776 37 1 0 1.604521 4.619035 9.947616 38 1 0 1.182135 5.359794 11.989206 39 1 0 0.550310 6.202919 14.202511 40 1 0 0.636988 10.238031 12.704098 41 1 0 1.271570 9.382209 10.465751 42 1 0 4.678254 8.595881 4.964101 43 1 0 5.011940 6.930218 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948825 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662833 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608216 4.006296 4.649515 8 N 5.296961 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559497 11.585991 11.711602 11.630332 11 C 7.249720 5.498136 4.849333 4.596631 5.171541 12 C 5.552902 5.623226 4.973422 3.036657 3.740199 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632860 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184113 2.862422 2.982865 23 C 1.684113 8.359566 6.602207 4.424637 4.361878 24 C 2.559647 8.498672 6.067835 4.892953 4.870499 25 C 3.989777 9.719747 7.073191 6.352115 6.306129 26 C 4.675927 10.783789 8.427128 7.294737 7.213430 27 C 6.054418 11.958013 9.442702 8.635253 8.546824 28 C 6.759910 12.173039 9.297976 9.128214 9.058861 29 C 6.313271 11.248175 8.094764 8.402070 8.362707 30 C 5.005742 9.995337 6.891819 7.019255 6.996068 31 C 8.183786 13.480152 10.542724 10.552814 10.476170 32 H 8.294703 5.790261 5.422768 5.614060 6.127053 33 H 4.989775 6.008102 5.569253 2.732525 3.433370 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196106 5.087973 38 H 4.385973 10.813421 8.811715 7.136280 7.039044 39 H 6.739939 12.807615 10.468864 9.416920 9.311165 40 H 7.149151 11.611968 8.228372 9.035948 9.010426 41 H 4.961147 9.336993 5.951453 6.592923 6.603454 42 H 4.926024 6.230873 2.320338 3.301608 4.063021 43 H 3.913070 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112878 14 C 4.338867 3.387124 2.477943 3.777768 11.369277 15 C 4.484688 3.304366 2.948232 4.634288 12.046080 16 C 4.468277 3.854309 3.564058 5.555653 12.881726 17 C 5.178747 4.476730 4.552791 6.588270 13.656223 18 C 5.880054 4.696407 5.041973 6.829444 13.631744 19 C 5.862078 4.229972 4.607098 6.128158 12.880212 20 C 5.190648 3.493450 3.580827 5.035039 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282691 10.492718 9.449562 3.714920 4.829028 27 C 12.602138 11.715365 10.717264 4.856175 3.506357 28 C 13.011001 11.899509 11.017665 5.056972 2.591668 29 C 12.166820 10.891989 10.109221 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829223 4.829665 31 C 14.415213 13.251279 12.399975 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286138 4.216942 3.692370 5.764244 13.110415 35 H 6.717255 5.599463 6.054675 7.747340 14.287937 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655339 3.341183 7.707533 38 H 11.128196 10.552214 9.423935 4.074445 5.627806 39 H 13.398864 12.620340 11.574388 5.819620 3.488078 40 H 12.666485 11.238258 10.561233 4.852356 3.491369 41 H 10.204727 8.823994 8.117625 2.466639 5.648761 42 H 4.204352 2.495287 2.051049 4.780512 11.986911 43 H 3.977835 3.228980 2.076943 4.571161 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317795 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342752 3.971176 3.595251 2.565387 1.398191 17 C 4.842668 4.974046 4.736830 3.835185 2.397678 18 C 5.238676 5.729616 5.116702 4.363480 2.799918 19 C 5.069973 5.568484 4.443014 3.861284 2.425902 20 C 4.527615 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605726 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001458 6.157608 7.021812 26 C 11.491304 9.995206 8.120737 7.290044 8.227433 27 C 12.757797 11.318305 9.356518 8.550089 9.423756 28 C 13.023184 11.758539 9.614962 8.834608 9.578704 29 C 12.064046 10.956022 8.696540 7.932782 8.571659 30 C 10.720476 9.585858 7.355256 6.559551 7.241483 31 C 14.397071 13.166609 10.987510 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275456 4.930286 33 H 3.147873 1.080312 2.846481 3.367531 4.164740 34 H 4.490500 3.745133 3.834467 2.795863 2.181212 35 H 6.033487 6.691430 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463634 9.829890 8.164808 7.335738 8.364066 39 H 13.625099 12.102625 10.237486 9.437017 10.354071 40 H 12.455591 11.497426 9.149019 8.428144 8.946259 41 H 10.016376 9.044149 6.719622 5.949650 6.509192 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192721 7.764847 6.644481 24 C 6.519519 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055694 8.400707 7.402345 26 C 8.937724 9.958495 10.299215 9.716191 8.710702 27 C 10.163332 11.120271 11.369761 10.743387 9.795634 28 C 10.406217 11.262427 11.340554 10.619165 9.752831 29 C 9.473526 10.266920 10.229617 9.434775 8.609193 30 C 8.149354 9.000983 9.031802 8.254249 7.358822 31 C 11.765625 12.573245 12.590053 11.849693 11.036639 32 H 4.998293 5.238406 5.487044 5.389344 5.084798 33 H 4.298374 5.445185 6.348256 6.238512 5.235420 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941332 4.851465 4.839202 3.893137 2.683751 37 H 7.265070 8.455536 9.133468 8.777422 7.672720 38 H 8.977497 10.066423 10.546156 10.052875 9.004648 39 H 11.041158 12.021409 12.331919 11.749523 10.791333 40 H 9.894608 10.590913 10.412858 9.552582 8.817898 41 H 7.491138 8.275764 8.192067 7.338492 6.480720 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470768 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477413 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597046 7.809203 9.853325 10.012244 11.356741 33 H 4.650647 5.280670 6.621980 7.226281 8.671582 34 H 3.871153 4.583453 6.218038 6.559864 7.927884 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696265 3.896511 6.103112 5.912484 7.107363 43 H 2.774749 3.498382 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495579 13.745708 13.962549 12.959633 11.630340 33 H 9.524549 10.875753 11.432063 10.739869 9.370671 34 H 8.925883 10.206836 10.590845 9.772322 8.428678 35 H 11.131286 12.154804 12.072743 10.946675 9.804962 36 H 6.253651 7.325371 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318580 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313250 9.463152 9.570180 8.548671 7.261375 43 H 7.728331 8.978122 9.333054 8.520568 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976949 5.218760 3.846257 0.000000 35 H 13.277882 6.134409 7.332256 4.261878 0.000000 36 H 8.630445 6.780961 5.428345 4.509914 5.819172 37 H 6.599375 10.693907 7.232791 6.964316 10.051233 38 H 4.576851 12.497791 9.255606 8.835359 11.406573 39 H 2.671842 14.632220 11.594141 11.015863 13.117243 40 H 2.674210 13.300931 11.368316 10.294081 11.072092 41 H 4.594478 10.880490 8.940869 7.885345 8.953246 42 H 10.893356 4.585138 3.830338 4.538537 6.140805 43 H 10.707469 5.131679 2.760710 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544385 6.333042 4.960388 4.305216 0.000000 41 H 4.111610 4.802827 4.302178 4.958979 2.478976 42 H 2.670456 7.078033 8.488062 10.397807 8.884595 43 H 3.317051 6.056961 7.692558 9.801920 9.050159 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679019 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962048852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000034 0.000020 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3415. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2109 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3415. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 0.000000122 0.000000278 2 9 -0.000001445 -0.000001356 0.000000721 3 9 -0.000001208 -0.000000095 -0.000000577 4 8 -0.000000096 -0.000000106 0.000000070 5 1 -0.000000089 -0.000000362 0.000000354 6 7 -0.000001086 0.000000022 -0.000000634 7 7 -0.000001343 0.000000049 -0.000000820 8 7 -0.000000858 0.000000174 -0.000000646 9 7 0.000000474 0.000000223 0.000000035 10 7 0.000002099 0.000000675 0.000000398 11 6 -0.000001468 -0.000000031 -0.000000799 12 6 -0.000000707 0.000000145 -0.000000531 13 6 -0.000000565 0.000000270 -0.000000628 14 6 -0.000000405 -0.000000037 -0.000000192 15 6 -0.000000907 -0.000000416 -0.000000035 16 6 -0.000000955 -0.000000741 0.000000302 17 6 -0.000001374 -0.000001043 0.000000407 18 6 -0.000001703 -0.000001016 0.000000246 19 6 -0.000001683 -0.000000837 -0.000000122 20 6 -0.000001273 -0.000000389 -0.000000240 21 6 -0.000000178 0.000000046 -0.000000172 22 6 0.000000302 0.000000090 0.000000066 23 6 0.000001190 0.000000206 0.000000398 24 6 0.000000955 0.000000250 0.000000260 25 6 0.000001205 0.000000370 0.000000288 26 6 0.000001706 0.000000437 0.000000489 27 6 0.000001941 0.000000542 0.000000498 28 6 0.000001671 0.000000513 0.000000354 29 6 0.000001167 0.000000419 0.000000176 30 6 0.000000939 0.000000354 0.000000138 31 6 0.000001905 0.000000609 0.000000386 32 1 -0.000001847 -0.000000107 -0.000000912 33 1 -0.000000327 0.000000169 -0.000000377 34 1 -0.000000702 -0.000000745 0.000000447 35 1 -0.000002029 -0.000001332 0.000000357 36 1 -0.000000412 0.000000068 -0.000000297 37 1 0.000001559 0.000000264 0.000000572 38 1 0.000001942 0.000000447 0.000000572 39 1 0.000002343 0.000000606 0.000000629 40 1 0.000000946 0.000000422 0.000000058 41 1 0.000000541 0.000000270 -0.000000002 42 1 -0.000000785 0.000000349 -0.000000828 43 1 -0.000000219 0.000000503 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000012 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 39 DE= -3.59D-11 DEPred=-8.94D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00261 0.00427 0.00448 0.00637 Eigenvalues --- 0.01175 0.01514 0.01555 0.01711 0.01799 Eigenvalues --- 0.01826 0.01874 0.01877 0.02044 0.02074 Eigenvalues --- 0.02075 0.02115 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02195 0.02210 0.02216 0.02244 Eigenvalues --- 0.02316 0.02429 0.02459 0.02495 0.02529 Eigenvalues --- 0.02612 0.04221 0.04587 0.04950 0.05497 Eigenvalues --- 0.05609 0.06321 0.06602 0.07139 0.07393 Eigenvalues --- 0.07612 0.08442 0.09372 0.11769 0.12660 Eigenvalues --- 0.15024 0.15712 0.15814 0.15924 0.15972 Eigenvalues --- 0.16000 0.16006 0.16008 0.16048 0.16125 Eigenvalues --- 0.16216 0.16481 0.18897 0.21143 0.22038 Eigenvalues --- 0.22664 0.23006 0.23144 0.23688 0.23749 Eigenvalues --- 0.23886 0.24212 0.24571 0.24792 0.25015 Eigenvalues --- 0.25064 0.25222 0.25758 0.25868 0.26440 Eigenvalues --- 0.27627 0.28715 0.32136 0.33412 0.34370 Eigenvalues --- 0.34407 0.34883 0.34980 0.35232 0.35326 Eigenvalues --- 0.35364 0.35388 0.35448 0.35551 0.35811 Eigenvalues --- 0.35863 0.35987 0.36569 0.37103 0.40321 Eigenvalues --- 0.40339 0.40870 0.41299 0.41881 0.42494 Eigenvalues --- 0.43232 0.44615 0.45039 0.45720 0.46118 Eigenvalues --- 0.46502 0.46614 0.46801 0.47329 0.48622 Eigenvalues --- 0.49420 0.50623 0.51689 0.52438 0.52505 Eigenvalues --- 0.53866 0.54492 0.55127 0.56582 0.57714 Eigenvalues --- 0.60176 0.66350 1.27097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.00487731D-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= 7.89255959D-04 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 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 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-3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08996 -0.00000 0.00000 -0.00004 -0.00004 -3.08999 D80 0.05223 -0.00000 0.00000 -0.00004 -0.00004 0.05220 D81 0.06225 -0.00000 0.00000 -0.00004 -0.00004 0.06222 D82 -3.07874 -0.00000 0.00000 -0.00004 -0.00004 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-2.377763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199681 5.353760 7.722905 2 9 0 -0.353525 7.414108 1.484385 3 9 0 2.963310 10.151450 4.811896 4 8 0 2.740279 5.924218 5.048016 5 1 0 1.794834 5.733457 4.986843 6 7 0 5.151502 6.093410 1.618919 7 7 0 4.904627 8.153381 2.518817 8 7 0 4.749090 7.200259 3.462764 9 7 0 1.888318 7.724064 8.746887 10 7 0 -0.113422 9.155272 15.937384 11 6 0 5.144335 7.439329 1.434986 12 6 0 4.894516 5.982190 2.908580 13 6 0 4.423724 7.547767 4.821983 14 6 0 2.926512 7.315733 5.137600 15 6 0 2.019884 8.094269 4.129287 16 6 0 1.196832 7.390916 3.244516 17 6 0 0.432050 8.102548 2.332742 18 6 0 0.409435 9.498738 2.320017 19 6 0 1.253615 10.187264 3.171578 20 6 0 2.052427 9.486096 4.033087 21 6 0 2.575593 7.839578 6.472955 22 6 0 2.212810 7.118831 7.595199 23 6 0 1.762088 5.501671 9.342433 24 6 0 1.641635 6.846400 9.726003 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062487 6.428581 12.129248 27 6 0 0.707165 6.896656 13.383988 28 6 0 0.552434 8.273067 13.593222 29 6 0 0.757210 9.172980 12.538529 30 6 0 1.111766 8.694499 11.288484 31 6 0 0.185238 8.759839 14.886355 32 1 0 5.327069 7.908264 0.477484 33 1 0 4.806022 5.068105 3.477520 34 1 0 1.175386 6.308202 3.204909 35 1 0 -0.315157 9.996471 1.675675 36 1 0 2.591974 8.917315 6.599777 37 1 0 1.604534 4.619033 9.947619 38 1 0 1.182059 5.359789 11.989189 39 1 0 0.550231 6.202917 14.202492 40 1 0 0.637057 10.238038 12.704111 41 1 0 1.271643 9.382213 10.465767 42 1 0 4.678254 8.595889 4.964097 43 1 0 5.011950 6.930227 5.505234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048619 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820482 5.662832 5.608117 4.195394 4.768616 7 N 6.499011 5.409689 3.608213 4.006298 4.649516 8 N 5.296966 5.476897 3.703875 2.859480 3.633449 9 N 2.600736 7.606961 4.746784 4.200824 4.255489 10 N 9.342355 14.559480 11.585989 11.711603 11.630331 11 C 7.249725 5.498140 4.849329 4.596633 5.171541 12 C 5.552907 5.623225 4.973419 3.036657 3.740196 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521802 16 C 5.021123 2.345679 3.632860 2.790348 2.478000 17 C 6.303508 1.345655 4.092857 4.176812 3.809728 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693299 22 C 1.769733 6.634403 4.184113 2.862422 2.982865 23 C 1.684113 8.359555 6.602208 4.424638 4.361876 24 C 2.559647 8.498661 6.067836 4.892954 4.870499 25 C 3.989777 9.719734 7.073191 6.352115 6.306128 26 C 4.675928 10.783759 8.427130 7.294738 7.213423 27 C 6.054419 11.957984 9.442703 8.635254 8.546818 28 C 6.759911 12.173024 9.297975 9.128214 9.058860 29 C 6.313272 11.248176 8.094760 8.402071 8.362712 30 C 5.005742 9.995341 6.891815 7.019256 6.996073 31 C 8.183787 13.480136 10.542722 10.552814 10.476170 32 H 8.294708 5.790267 5.422764 5.614062 6.127054 33 H 4.989780 6.008098 5.569249 2.732523 3.433366 34 H 4.729950 2.553587 4.533170 2.448137 1.972140 35 H 8.027961 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657040 37 H 2.417307 9.125391 7.670042 5.196107 5.087971 38 H 4.385974 10.813379 8.811720 7.136281 7.039032 39 H 6.739940 12.807576 10.468866 9.416921 9.311155 40 H 7.149152 11.611980 8.228366 9.035948 9.010434 41 H 4.961147 9.337014 5.951447 6.592923 6.603466 42 H 4.926027 6.230874 2.320337 3.301608 4.063021 43 H 3.913077 6.722327 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031612 0.000000 10 N 15.559976 14.361147 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521211 12 C 1.319711 2.205922 1.346091 6.793907 14.314245 13 C 3.592274 2.429529 1.440174 4.675920 12.112881 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484686 3.304368 2.948232 4.634284 12.046073 16 C 4.468277 3.854313 3.564059 5.555648 12.881716 17 C 5.178746 4.476734 4.552791 6.588264 13.656209 18 C 5.880051 4.696409 5.041972 6.829438 13.631729 19 C 5.862074 4.229972 4.607096 6.128153 12.880201 20 C 5.190645 3.493449 3.580825 5.035036 12.104240 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455232 7.966735 6.810131 2.304266 7.769151 24 C 8.866283 8.018657 7.000690 1.337840 6.855097 25 C 10.289014 9.327624 8.364667 2.436104 5.384586 26 C 11.282703 10.492729 9.449575 3.714921 4.829027 27 C 12.602150 11.715374 10.717276 4.856175 3.506357 28 C 13.011005 11.899511 11.017668 5.056971 2.591668 29 C 12.166817 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570040 8.758126 2.829222 4.829665 31 C 14.415217 13.251280 12.399978 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005502 34 H 4.286140 4.216948 3.692372 5.764239 13.110406 35 H 6.717252 5.599465 6.054675 7.747333 14.287919 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171805 8.863934 7.655344 3.341183 7.707536 38 H 11.128215 10.552233 9.423957 4.074448 5.627806 39 H 13.398880 12.620354 11.574405 5.819621 3.488078 40 H 12.666476 11.238245 10.561222 4.852354 3.491369 41 H 10.204717 8.823979 8.117611 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780515 11.986914 43 H 3.977836 3.228980 2.076943 4.571167 11.834273 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342755 3.971174 3.595252 2.565387 1.398191 17 C 4.842670 4.974043 4.736831 3.835185 2.397678 18 C 5.238676 5.729613 5.116702 4.363480 2.799917 19 C 5.069970 5.568480 4.443014 3.861284 2.425902 20 C 4.527613 4.649660 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829698 5.517961 3.572513 2.566697 3.605724 23 C 8.815998 7.171992 5.630744 4.725180 5.827943 24 C 9.020057 7.602983 5.681668 4.787967 5.746607 25 C 10.384107 9.028338 7.001463 6.157608 7.021807 26 C 11.491315 9.995220 8.120752 7.290046 8.227424 27 C 12.757806 11.318318 9.356531 8.550090 9.423747 28 C 13.023186 11.758544 9.614966 8.834607 9.578698 29 C 12.064041 10.956019 8.696535 7.932780 8.571658 30 C 10.720471 9.585855 7.355250 6.559549 7.241483 31 C 14.397073 13.166614 10.987514 10.229284 10.932677 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846482 3.367529 4.164736 34 H 4.490505 3.745133 3.834469 2.795864 2.181212 35 H 6.033487 6.691427 6.192931 5.447907 3.884713 36 H 5.947609 5.248009 2.896813 2.194298 2.666086 37 H 9.641015 7.888614 6.541976 5.670635 6.789902 38 H 11.463652 9.829912 8.164832 7.335742 8.364054 39 H 13.625113 12.102643 10.237505 9.437019 10.354060 40 H 12.455581 11.497418 9.149007 8.428141 8.946260 41 H 10.016363 9.044138 6.719606 5.949647 6.509197 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476012 5.642008 6.061655 5.468432 4.279989 23 C 6.408850 7.594033 8.192713 7.764842 6.644478 24 C 6.519511 7.596138 7.962528 7.366982 6.288564 25 C 7.823648 8.809536 9.055684 8.400700 7.402340 26 C 8.937707 9.958471 10.299192 9.716176 8.710694 27 C 10.163314 11.120247 11.369738 10.743371 9.795625 28 C 10.406208 11.262415 11.340541 10.619155 9.752825 29 C 9.473526 10.266920 10.229617 9.434774 8.609191 30 C 8.149355 9.000986 9.031804 8.254249 7.358821 31 C 11.765615 12.573231 12.590039 11.849682 11.036633 32 H 4.998297 5.238410 5.487045 5.389342 5.084796 33 H 4.298371 5.445180 6.348251 6.238508 5.235416 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265063 8.455527 9.133460 8.777417 7.672717 38 H 8.977472 10.066390 10.546124 10.052855 9.004638 39 H 11.041135 12.021378 12.331888 11.749503 10.791322 40 H 9.894614 10.590922 10.412866 9.552586 8.817898 41 H 7.491149 8.275781 8.192083 7.338502 6.480723 42 H 4.065613 5.019727 5.101873 4.180161 2.924758 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471140 5.547506 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809205 9.853330 10.012247 11.356743 33 H 4.650646 5.280672 6.621988 7.226287 8.671588 34 H 3.871152 4.583449 6.218031 6.559856 7.927876 35 H 6.001876 7.050687 9.126738 8.863395 9.893396 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206458 4.843947 2.713279 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474656 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103117 5.912488 7.107367 43 H 2.774750 3.498386 5.227473 5.401939 6.716470 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495588 13.745716 13.962550 12.959627 11.630334 33 H 9.524565 10.875768 11.432070 10.739868 9.370669 34 H 8.925864 10.206819 10.590836 9.772322 8.428680 35 H 11.131259 12.154776 12.072728 10.946675 9.804965 36 H 6.253653 7.325373 7.313211 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313266 9.463166 9.570183 8.548663 7.261366 43 H 7.728355 8.978144 9.333062 8.520563 7.195143 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850761 4.163917 0.000000 34 H 11.976940 5.218766 3.846254 0.000000 35 H 13.277865 6.134410 7.332251 4.261878 0.000000 36 H 8.630443 6.780959 5.428344 4.509914 5.819172 37 H 6.599378 10.693912 7.232798 6.964308 10.051224 38 H 4.576850 12.497807 9.255631 8.835333 11.406535 39 H 2.671842 14.632232 11.594161 11.015839 13.117205 40 H 2.674210 13.300919 11.368309 10.294087 11.072102 41 H 4.594478 10.880478 8.940859 7.885357 8.953265 42 H 10.893359 4.585137 3.830339 4.538539 6.140805 43 H 10.707477 5.131678 2.760712 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609812 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544379 6.333046 4.960388 4.305216 0.000000 41 H 4.111603 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078038 8.488088 10.397828 8.884579 43 H 3.317051 6.056970 7.692595 9.801949 9.050145 41 42 43 41 H 0.000000 42 H 6.518564 0.000000 43 H 6.678998 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963157681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000035 -0.000020 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2279 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3399 2696. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000732 0.000000131 0.000000283 2 9 -0.000001449 -0.000001365 0.000000702 3 9 -0.000001215 -0.000000106 -0.000000591 4 8 -0.000000076 -0.000000130 0.000000072 5 1 -0.000000080 -0.000000342 0.000000369 6 7 -0.000001084 -0.000000013 -0.000000619 7 7 -0.000001381 0.000000075 -0.000000861 8 7 -0.000000821 0.000000128 -0.000000671 9 7 0.000000464 0.000000160 0.000000047 10 7 0.000002106 0.000000677 0.000000408 11 6 -0.000001447 0.000000025 -0.000000787 12 6 -0.000000722 0.000000126 -0.000000501 13 6 -0.000000578 0.000000259 -0.000000568 14 6 -0.000000457 -0.000000016 -0.000000191 15 6 -0.000000834 -0.000000469 0.000000033 16 6 -0.000000980 -0.000000722 0.000000263 17 6 -0.000001392 -0.000001041 0.000000416 18 6 -0.000001719 -0.000001105 0.000000199 19 6 -0.000001663 -0.000000698 -0.000000090 20 6 -0.000001257 -0.000000394 -0.000000217 21 6 -0.000000182 0.000000005 -0.000000150 22 6 0.000000345 0.000000145 0.000000061 23 6 0.000001206 0.000000244 0.000000397 24 6 0.000000911 0.000000269 0.000000275 25 6 0.000001224 0.000000352 0.000000273 26 6 0.000001732 0.000000454 0.000000433 27 6 0.000001964 0.000000552 0.000000495 28 6 0.000001681 0.000000513 0.000000316 29 6 0.000001141 0.000000424 0.000000184 30 6 0.000000935 0.000000309 0.000000125 31 6 0.000001885 0.000000623 0.000000414 32 1 -0.000001843 -0.000000108 -0.000000927 33 1 -0.000000328 0.000000183 -0.000000382 34 1 -0.000000711 -0.000000759 0.000000447 35 1 -0.000002048 -0.000001323 0.000000348 36 1 -0.000000417 0.000000059 -0.000000299 37 1 0.000001570 0.000000282 0.000000569 38 1 0.000001961 0.000000449 0.000000563 39 1 0.000002350 0.000000601 0.000000644 40 1 0.000000936 0.000000418 0.000000058 41 1 0.000000530 0.000000272 -0.000000009 42 1 -0.000000769 0.000000355 -0.000000834 43 1 -0.000000221 0.000000502 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000017 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 DE= 8.64D-12 DEPred=-2.38D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00255 0.00430 0.00448 0.00657 Eigenvalues --- 0.01185 0.01514 0.01549 0.01712 0.01797 Eigenvalues --- 0.01816 0.01852 0.01934 0.02049 0.02074 Eigenvalues --- 0.02075 0.02109 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02193 0.02210 0.02216 0.02241 Eigenvalues --- 0.02312 0.02430 0.02457 0.02499 0.02529 Eigenvalues --- 0.02624 0.04230 0.04600 0.04951 0.05501 Eigenvalues --- 0.05617 0.06351 0.06610 0.07104 0.07391 Eigenvalues --- 0.07615 0.08441 0.09380 0.11689 0.12664 Eigenvalues --- 0.14992 0.15719 0.15822 0.15918 0.15975 Eigenvalues --- 0.15999 0.16005 0.16007 0.16047 0.16128 Eigenvalues --- 0.16211 0.16479 0.18883 0.21218 0.22038 Eigenvalues --- 0.22665 0.23001 0.23124 0.23687 0.23776 Eigenvalues --- 0.23894 0.24214 0.24567 0.24793 0.25024 Eigenvalues --- 0.25068 0.25214 0.25782 0.25875 0.26442 Eigenvalues --- 0.27620 0.28711 0.32091 0.33352 0.34370 Eigenvalues --- 0.34391 0.34889 0.34980 0.35235 0.35328 Eigenvalues --- 0.35366 0.35389 0.35448 0.35551 0.35812 Eigenvalues --- 0.35868 0.35979 0.36601 0.37132 0.40313 Eigenvalues --- 0.40410 0.40971 0.41311 0.41893 0.42493 Eigenvalues --- 0.43219 0.44590 0.45041 0.45717 0.46155 Eigenvalues --- 0.46510 0.46613 0.46815 0.47289 0.48639 Eigenvalues --- 0.49468 0.50554 0.51706 0.52441 0.52522 Eigenvalues --- 0.53844 0.54482 0.55123 0.56609 0.57647 Eigenvalues --- 0.60155 0.66229 1.27101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.93807642D-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= 7.55018172D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56710 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10503 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03760 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00001 -0.00001 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00001 -0.00001 -2.17861 D44 1.02085 -0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 -0.00000 0.00000 0.00001 0.00001 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22987 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02806 0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11566 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00001 0.00001 0.00115 D79 -3.08999 0.00000 0.00000 0.00007 0.00007 -3.08993 D80 0.05220 0.00000 0.00000 0.00007 0.00007 0.05226 D81 0.06222 0.00000 0.00000 0.00007 0.00007 0.06229 D82 -3.07878 0.00000 0.00000 0.00007 0.00007 -3.07871 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.067583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199651 5.353763 7.722899 2 9 0 -0.353500 7.414141 1.484344 3 9 0 2.963315 10.151452 4.811901 4 8 0 2.740246 5.924221 5.048013 5 1 0 1.794800 5.733469 4.986837 6 7 0 5.151502 6.093389 1.618937 7 7 0 4.904638 8.153363 2.518832 8 7 0 4.749084 7.200242 3.462778 9 7 0 1.888302 7.724067 8.746886 10 7 0 -0.113393 9.155259 15.937400 11 6 0 5.144350 7.439308 1.435004 12 6 0 4.894503 5.982172 2.908596 13 6 0 4.423710 7.547754 4.821994 14 6 0 2.926492 7.315735 5.137598 15 6 0 2.019882 8.094279 4.129276 16 6 0 1.196836 7.390934 3.244494 17 6 0 0.432070 8.102573 2.332712 18 6 0 0.409466 9.498763 2.319988 19 6 0 1.253641 10.187281 3.171561 20 6 0 2.052437 9.486106 4.033080 21 6 0 2.575570 7.839581 6.472953 22 6 0 2.212787 7.118834 7.595195 23 6 0 1.762069 5.501673 9.342430 24 6 0 1.641624 6.846403 9.726003 25 6 0 1.267528 7.319211 11.067519 26 6 0 1.062568 6.428583 12.129269 27 6 0 0.707254 6.896655 13.384013 28 6 0 0.552448 8.273061 13.593232 29 6 0 0.757142 9.172971 12.538520 30 6 0 1.111691 8.694493 11.288472 31 6 0 0.185260 8.759829 14.886368 32 1 0 5.327097 7.908241 0.477503 33 1 0 4.805996 5.068088 3.477534 34 1 0 1.175383 6.308220 3.204886 35 1 0 -0.315112 9.996503 1.675637 36 1 0 2.591955 8.917318 6.599775 37 1 0 1.604510 4.619037 9.947616 38 1 0 1.182205 5.359798 11.989222 39 1 0 0.550386 6.202919 14.202531 40 1 0 0.636931 10.238024 12.704090 41 1 0 1.271505 9.382205 10.465740 42 1 0 4.678248 8.595873 4.964109 43 1 0 5.011923 6.930209 5.505250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048639 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791795 4.439291 4.573248 0.966435 0.000000 6 N 6.820472 5.662822 5.608124 4.195395 4.768621 7 N 6.499003 5.409679 3.608221 4.006298 4.649519 8 N 5.296955 5.476889 3.703882 2.859481 3.633452 9 N 2.600736 7.606986 4.746784 4.200823 4.255490 10 N 9.342353 14.559531 11.585994 11.711601 11.630334 11 C 7.249716 5.498129 4.849337 4.596634 5.171546 12 C 5.552895 5.623217 4.973425 3.036658 3.740201 13 C 4.263248 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522927 3.618176 2.363896 2.464174 2.521804 16 C 5.021137 2.345679 3.632860 2.790348 2.478005 17 C 6.303524 1.345655 4.092857 4.176811 3.809733 18 C 7.041110 2.371933 3.627365 5.064781 4.817538 19 C 6.706154 3.622142 2.369595 4.889248 4.839888 20 C 5.541904 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800575 2.873010 2.392943 2.693297 22 C 1.769734 6.634421 4.184112 2.862420 2.982865 23 C 1.684113 8.359586 6.602206 4.424635 4.361880 24 C 2.559647 8.498693 6.067835 4.892952 4.870501 25 C 3.989777 9.719773 7.073192 6.352113 6.306131 26 C 4.675927 10.783830 8.427127 7.294736 7.213438 27 C 6.054417 11.958056 9.442701 8.635252 8.546831 28 C 6.759910 12.173070 9.297978 9.128213 9.058863 29 C 6.313271 11.248192 8.094768 8.402070 8.362705 30 C 5.005741 9.995350 6.891823 7.019254 6.996064 31 C 8.183785 13.480185 10.542727 10.552812 10.476173 32 H 8.294700 5.790254 5.422772 5.614062 6.127058 33 H 4.989766 6.008092 5.569254 2.732524 3.433369 34 H 4.729964 2.553587 4.533170 2.448136 1.972147 35 H 8.027979 2.589722 4.539631 6.106686 5.795622 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125425 7.670041 5.196105 5.087976 38 H 4.385971 10.813472 8.811711 7.136277 7.039056 39 H 6.739938 12.807667 10.468862 9.416919 9.311174 40 H 7.149151 11.611975 8.228378 9.035947 9.010420 41 H 4.961147 9.336991 5.951459 6.592922 6.603446 42 H 4.926017 6.230870 2.320341 3.301608 4.063022 43 H 3.913059 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007199 6.933342 6.031605 0.000000 10 N 15.559966 14.361142 13.530778 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521206 12 C 1.319711 2.205922 1.346091 6.793900 14.314232 13 C 3.592274 2.429529 1.440174 4.675912 12.112870 14 C 4.338868 3.387125 2.477943 3.777768 11.369278 15 C 4.484686 3.304366 2.948231 4.634295 12.046092 16 C 4.468271 3.854306 3.564053 5.555665 12.881747 17 C 5.178739 4.476727 4.552786 6.588285 13.656251 18 C 5.880047 4.696404 5.041968 6.829459 13.631775 19 C 5.862074 4.229971 4.607095 6.128169 12.880236 20 C 5.190647 3.493451 3.580827 5.035046 12.104260 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849361 1.340891 8.896657 23 C 8.455220 7.966724 6.810118 2.304266 7.769148 24 C 8.866273 8.018649 7.000678 1.337840 6.855097 25 C 10.289004 9.327617 8.364656 2.436105 5.384585 26 C 11.282678 10.492705 9.449546 3.714920 4.829027 27 C 12.602126 11.715353 10.717250 4.856174 3.506357 28 C 13.010995 11.899505 11.017658 5.056972 2.591668 29 C 12.166821 10.891992 10.109221 4.213708 3.508636 30 C 10.797487 9.570050 8.758134 2.829225 4.829665 31 C 14.415207 13.251275 12.399968 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436617 33 H 2.150582 3.232300 2.132965 6.582798 14.005485 34 H 4.286130 4.216938 3.692364 5.764255 13.110434 35 H 6.717246 5.599458 6.054670 7.747358 14.287976 36 H 6.271730 4.752497 4.176398 2.555203 9.724544 37 H 9.171791 8.863923 7.655331 3.341183 7.707530 38 H 11.128176 10.552195 9.423912 4.074444 5.627807 39 H 13.398847 12.620324 11.574369 5.819620 3.488078 40 H 12.666490 11.238266 10.561239 4.852358 3.491369 41 H 10.204735 8.824005 8.117635 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986903 43 H 3.977836 3.228980 2.076943 4.571152 11.834250 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342748 3.971169 3.595249 2.565386 1.398191 17 C 4.842662 4.974038 4.736828 3.835185 2.397678 18 C 5.238671 5.729610 5.116700 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422082 22 C 6.829695 5.517955 3.572506 2.566696 3.605732 23 C 8.815988 7.171977 5.630730 4.725179 5.827954 24 C 9.020050 7.602971 5.681654 4.787966 5.746619 25 C 10.384099 9.028325 7.001449 6.157608 7.021822 26 C 11.491293 9.995190 8.120719 7.290042 8.227446 27 C 12.757786 11.318290 9.356502 8.550088 9.423770 28 C 13.023180 11.758531 9.614954 8.834608 9.578715 29 C 12.064048 10.956022 8.696541 7.932784 8.571667 30 C 10.720479 9.585859 7.355258 6.559553 7.241489 31 C 14.397067 13.166601 10.987502 10.229285 10.932695 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164736 34 H 4.490495 3.745124 3.834463 2.795862 2.181211 35 H 6.033479 6.691423 6.192929 5.447907 3.884714 36 H 5.947612 5.248011 2.896815 2.194298 2.666088 37 H 9.641004 7.888599 6.541962 5.670634 6.789913 38 H 11.463616 9.829867 8.164782 7.335734 8.364081 39 H 13.625084 12.102605 10.237465 9.437015 10.354087 40 H 12.455599 11.497431 9.149026 8.428148 8.946264 41 H 10.016385 9.044157 6.719633 5.949654 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539087 4.669620 4.969105 4.261265 2.989598 22 C 4.476025 5.642023 6.061670 5.468443 4.279995 23 C 6.408871 7.594059 8.192738 7.764859 6.644488 24 C 6.519533 7.596166 7.962555 7.367001 6.288575 25 C 7.823673 8.809569 9.055717 8.400724 7.402354 26 C 8.937750 9.958529 10.299249 9.716215 8.710715 27 C 10.163358 11.120306 11.369797 10.743412 9.795648 28 C 10.406236 11.262453 11.340582 10.619186 9.752843 29 C 9.473537 10.266934 10.229634 9.434789 8.609202 30 C 8.149362 9.000994 9.031815 8.254260 7.358830 31 C 11.765644 12.573272 12.590083 11.849715 11.036652 32 H 4.998290 5.238401 5.487039 5.389342 5.084799 33 H 4.298367 5.445176 6.348249 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941334 4.851467 4.839206 3.893140 2.683752 37 H 7.265085 8.455554 9.133486 8.777435 7.672727 38 H 8.977528 10.066465 10.546196 10.052902 9.004662 39 H 11.041189 12.021451 12.331961 11.749553 10.791349 40 H 9.894613 10.590921 10.412868 9.552592 8.817906 41 H 7.491137 8.275763 8.192068 7.338495 6.480723 42 H 4.065610 5.019723 5.101870 4.180160 2.924759 43 H 4.458495 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470768 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985515 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792918 29 C 6.471145 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853321 10.012241 11.356738 33 H 4.650645 5.280665 6.621970 7.226272 8.671573 34 H 3.871156 4.583461 6.218052 6.559877 7.927899 35 H 6.001883 7.050704 9.126768 8.863427 9.893437 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206450 4.843943 2.713278 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952548 6.189788 5.916055 4.624014 3.405215 41 H 4.474665 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896506 6.103103 5.912475 7.107354 43 H 2.774747 3.498374 5.227449 5.401916 6.716447 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495569 13.745699 13.962546 12.959636 11.630344 33 H 9.524532 10.875737 11.432053 10.739867 9.370670 34 H 8.925908 10.206861 10.590863 9.772331 8.428685 35 H 11.131328 12.154849 12.072778 10.946696 9.804978 36 H 6.253649 7.325371 7.313214 6.220980 4.921861 37 H 2.885788 4.219175 5.267755 5.307460 4.318577 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313230 9.463134 9.570171 8.548673 7.261379 43 H 7.728303 8.978096 9.333039 8.520566 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850744 4.163917 0.000000 34 H 11.976968 5.218756 3.846247 0.000000 35 H 13.277919 6.134402 7.332248 4.261879 0.000000 36 H 8.630447 6.780962 5.428345 4.509916 5.819177 37 H 6.599372 10.693903 7.232780 6.964330 10.051255 38 H 4.576851 12.497775 9.255581 8.835390 11.406623 39 H 2.671842 14.632207 11.594119 11.015893 13.117295 40 H 2.674210 13.300939 11.368319 10.294084 11.072105 41 H 4.594478 10.880500 8.940875 7.885343 8.953247 42 H 10.893348 4.585137 3.830339 4.538534 6.140803 43 H 10.707454 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544391 6.333038 4.960388 4.305216 0.000000 41 H 4.111617 4.802824 4.302178 4.958979 2.478976 42 H 2.670458 7.078024 8.488034 10.397784 8.884605 43 H 3.317052 6.056946 7.692518 9.801886 9.050166 41 42 43 41 H 0.000000 42 H 6.518601 0.000000 43 H 6.679033 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167035 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960031255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000066 0.000037 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 944 576. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 0.000000149 0.000000326 2 9 -0.000001465 -0.000001375 0.000000692 3 9 -0.000001251 -0.000000140 -0.000000613 4 8 -0.000000045 -0.000000041 0.000000004 5 1 -0.000000144 -0.000000367 0.000000341 6 7 -0.000001047 0.000000051 -0.000000689 7 7 -0.000001320 0.000000049 -0.000000817 8 7 -0.000000841 0.000000162 -0.000000679 9 7 0.000000489 0.000000212 0.000000055 10 7 0.000002107 0.000000667 0.000000375 11 6 -0.000001512 -0.000000068 -0.000000808 12 6 -0.000000725 0.000000177 -0.000000473 13 6 -0.000000620 0.000000283 -0.000000602 14 6 -0.000000411 -0.000000118 -0.000000165 15 6 -0.000000869 -0.000000432 0.000000017 16 6 -0.000000945 -0.000000755 0.000000301 17 6 -0.000001345 -0.000000977 0.000000429 18 6 -0.000001700 -0.000001067 0.000000243 19 6 -0.000001735 -0.000000802 -0.000000157 20 6 -0.000001177 -0.000000358 -0.000000169 21 6 -0.000000168 0.000000108 -0.000000252 22 6 0.000000246 0.000000020 0.000000123 23 6 0.000001187 0.000000217 0.000000347 24 6 0.000000977 0.000000255 0.000000327 25 6 0.000001203 0.000000390 0.000000245 26 6 0.000001714 0.000000463 0.000000452 27 6 0.000001931 0.000000533 0.000000486 28 6 0.000001687 0.000000490 0.000000311 29 6 0.000001176 0.000000427 0.000000186 30 6 0.000000945 0.000000291 0.000000103 31 6 0.000001875 0.000000648 0.000000486 32 1 -0.000001846 -0.000000112 -0.000000917 33 1 -0.000000330 0.000000156 -0.000000372 34 1 -0.000000720 -0.000000762 0.000000441 35 1 -0.000002039 -0.000001327 0.000000367 36 1 -0.000000415 0.000000082 -0.000000278 37 1 0.000001549 0.000000262 0.000000552 38 1 0.000001918 0.000000449 0.000000587 39 1 0.000002337 0.000000602 0.000000641 40 1 0.000000947 0.000000432 0.000000065 41 1 0.000000547 0.000000276 0.000000005 42 1 -0.000000769 0.000000365 -0.000000831 43 1 -0.000000210 0.000000487 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000829 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 0.000000029 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 DE= 9.09D-12 DEPred=-8.07D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00084 0.00263 0.00420 0.00441 0.00638 Eigenvalues --- 0.01176 0.01512 0.01555 0.01711 0.01799 Eigenvalues --- 0.01828 0.01864 0.01886 0.02046 0.02074 Eigenvalues --- 0.02075 0.02114 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02195 0.02210 0.02216 0.02244 Eigenvalues --- 0.02323 0.02429 0.02459 0.02496 0.02529 Eigenvalues --- 0.02616 0.04231 0.04571 0.04955 0.05499 Eigenvalues --- 0.05613 0.06318 0.06603 0.07125 0.07391 Eigenvalues --- 0.07615 0.08442 0.09364 0.11735 0.12663 Eigenvalues --- 0.15020 0.15702 0.15819 0.15923 0.15972 Eigenvalues --- 0.15999 0.16006 0.16009 0.16046 0.16130 Eigenvalues --- 0.16205 0.16445 0.18875 0.21124 0.22039 Eigenvalues --- 0.22669 0.23007 0.23133 0.23692 0.23724 Eigenvalues --- 0.23885 0.24207 0.24585 0.24790 0.25005 Eigenvalues --- 0.25062 0.25224 0.25783 0.25872 0.26438 Eigenvalues --- 0.27636 0.28722 0.32125 0.33400 0.34361 Eigenvalues --- 0.34398 0.34883 0.34981 0.35235 0.35327 Eigenvalues --- 0.35364 0.35389 0.35447 0.35552 0.35813 Eigenvalues --- 0.35864 0.35990 0.36517 0.37094 0.40324 Eigenvalues --- 0.40375 0.40926 0.41303 0.41897 0.42496 Eigenvalues --- 0.43230 0.44589 0.45010 0.45723 0.46018 Eigenvalues --- 0.46512 0.46616 0.46804 0.47320 0.48609 Eigenvalues --- 0.49456 0.50631 0.51688 0.52440 0.52504 Eigenvalues --- 0.53844 0.54491 0.55089 0.56580 0.57641 Eigenvalues --- 0.60173 0.66307 1.27089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.38377528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.35348731D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56710 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 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-0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00001 0.00001 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76280 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08993 -0.00000 0.00000 -0.00008 -0.00008 -3.09001 D80 0.05226 -0.00000 0.00000 -0.00008 -0.00008 0.05218 D81 0.06229 -0.00000 0.00000 -0.00008 -0.00008 0.06220 D82 -3.07871 -0.00000 0.00000 -0.00008 -0.00008 -3.07879 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.368465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199688 5.353759 7.722907 2 9 0 -0.353529 7.414101 1.484391 3 9 0 2.963308 10.151449 4.811896 4 8 0 2.740284 5.924217 5.048018 5 1 0 1.794840 5.733454 4.986844 6 7 0 5.151500 6.093415 1.618915 7 7 0 4.904627 8.153386 2.518815 8 7 0 4.749090 7.200262 3.462762 9 7 0 1.888321 7.724063 8.746887 10 7 0 -0.113428 9.155274 15.937381 11 6 0 5.144334 7.439334 1.434984 12 6 0 4.894515 5.982194 2.908577 13 6 0 4.423726 7.547770 4.821981 14 6 0 2.926515 7.315733 5.137600 15 6 0 2.019884 8.094267 4.129288 16 6 0 1.196832 7.390912 3.244519 17 6 0 0.432047 8.102542 2.332746 18 6 0 0.409431 9.498732 2.320019 19 6 0 1.253611 10.187260 3.171579 20 6 0 2.052425 9.486094 4.033088 21 6 0 2.575596 7.839577 6.472956 22 6 0 2.212814 7.118830 7.595200 23 6 0 1.762093 5.501670 9.342435 24 6 0 1.641638 6.846399 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062471 6.428580 12.129244 27 6 0 0.707147 6.896656 13.383984 28 6 0 0.552432 8.273068 13.593221 29 6 0 0.757224 9.172982 12.538531 30 6 0 1.111781 8.694500 11.288487 31 6 0 0.185234 8.759841 14.886353 32 1 0 5.327067 7.908270 0.477482 33 1 0 4.806021 5.068108 3.477515 34 1 0 1.175387 6.308198 3.204914 35 1 0 -0.315162 9.996464 1.675678 36 1 0 2.591976 8.917314 6.599778 37 1 0 1.604541 4.619033 9.947620 38 1 0 1.182030 5.359787 11.989183 39 1 0 0.550200 6.202916 14.202484 40 1 0 0.637083 10.238040 12.704115 41 1 0 1.271671 9.382214 10.465773 42 1 0 4.678253 8.595892 4.964094 43 1 0 5.011954 6.930232 5.505231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048617 0.000000 3 F 5.663474 5.437533 0.000000 4 O 2.787956 4.948825 4.239692 0.000000 5 H 2.791793 4.439284 4.573249 0.966435 0.000000 6 N 6.820484 5.662831 5.608115 4.195394 4.768614 7 N 6.499013 5.409693 3.608212 4.006300 4.649517 8 N 5.296967 5.476897 3.703874 2.859481 3.633448 9 N 2.600736 7.606958 4.746784 4.200824 4.255489 10 N 9.342356 14.559473 11.585987 11.711603 11.630331 11 C 7.249727 5.498142 4.849327 4.596634 5.171542 12 C 5.552909 5.623222 4.973417 3.036656 3.740194 13 C 4.263261 5.829197 2.985309 2.349679 3.198431 14 C 3.325872 4.910632 2.854598 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521802 16 C 5.021122 2.345679 3.632860 2.790348 2.477999 17 C 6.303506 1.345655 4.092857 4.176812 3.809727 18 C 7.041094 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873012 2.392943 2.693300 22 C 1.769733 6.634401 4.184113 2.862422 2.982866 23 C 1.684113 8.359551 6.602208 4.424638 4.361876 24 C 2.559647 8.498656 6.067836 4.892954 4.870498 25 C 3.989778 9.719728 7.073191 6.352115 6.306128 26 C 4.675929 10.783747 8.427131 7.294738 7.213421 27 C 6.054420 11.957972 9.442703 8.635254 8.546816 28 C 6.759912 12.173017 9.297974 9.128214 9.058860 29 C 6.313272 11.248175 8.094758 8.402071 8.362714 30 C 5.005742 9.995342 6.891814 7.019256 6.996075 31 C 8.183787 13.480128 10.542721 10.552814 10.476169 32 H 8.294710 5.790271 5.422763 5.614063 6.127055 33 H 4.989781 6.008093 5.569248 2.732521 3.433361 34 H 4.729948 2.553587 4.533171 2.448137 1.972138 35 H 8.027961 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657041 37 H 2.417307 9.125387 7.670042 5.196107 5.087971 38 H 4.385975 10.813362 8.811721 7.136282 7.039028 39 H 6.739941 12.807560 10.468866 9.416921 9.311152 40 H 7.149152 11.611983 8.228363 9.035948 9.010437 41 H 4.961147 9.337021 5.951444 6.592923 6.603470 42 H 4.926029 6.230874 2.320336 3.301608 4.063021 43 H 3.913080 6.722328 3.879936 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031613 0.000000 10 N 15.559978 14.361148 13.530790 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009159 15.521213 12 C 1.319711 2.205922 1.346091 6.793908 14.314247 13 C 3.592274 2.429529 1.440174 4.675922 12.112884 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484685 3.304370 2.948231 4.634283 12.046071 16 C 4.468276 3.854316 3.564059 5.555645 12.881711 17 C 5.178743 4.476737 4.552791 6.588261 13.656203 18 C 5.880047 4.696409 5.041970 6.829436 13.631724 19 C 5.862070 4.229971 4.607094 6.128152 12.880198 20 C 5.190642 3.493449 3.580824 5.035035 12.104237 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738199 5.838308 4.849368 1.340891 8.896657 23 C 8.455234 7.966737 6.810134 2.304266 7.769152 24 C 8.866285 8.018658 7.000692 1.337840 6.855098 25 C 10.289016 9.327626 8.364670 2.436104 5.384586 26 C 11.282708 10.492734 9.449581 3.714922 4.829027 27 C 12.602154 11.715379 10.717282 4.856175 3.506357 28 C 13.011007 11.899512 11.017670 5.056971 2.591668 29 C 12.166816 10.891981 10.109214 4.213705 3.508636 30 C 10.797481 9.570039 8.758125 2.829221 4.829665 31 C 14.415219 13.251281 12.399980 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436621 33 H 2.150582 3.232300 2.132965 6.582807 14.005505 34 H 4.286140 4.216951 3.692373 5.764236 13.110401 35 H 6.717247 5.599465 6.054673 7.747331 14.287913 36 H 6.271727 4.752494 4.176395 2.555202 9.724540 37 H 9.171807 8.863936 7.655346 3.341183 7.707538 38 H 11.128223 10.552241 9.423966 4.074449 5.627806 39 H 13.398886 12.620360 11.574412 5.819622 3.488078 40 H 12.666473 11.238241 10.561218 4.852353 3.491369 41 H 10.204713 8.823974 8.117606 2.466635 5.648761 42 H 4.204352 2.495285 2.051049 4.780516 11.986916 43 H 3.977837 3.228979 2.076944 4.571169 11.834277 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258818 1.547610 0.000000 15 C 4.177367 3.770211 2.560652 1.563582 0.000000 16 C 4.342756 3.971172 3.595252 2.565387 1.398191 17 C 4.842671 4.974040 4.736831 3.835185 2.397678 18 C 5.238675 5.729609 5.116702 4.363481 2.799917 19 C 5.069968 5.568476 4.443013 3.861284 2.425902 20 C 4.527612 4.649658 3.162676 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829699 5.517961 3.572514 2.566697 3.605723 23 C 8.816001 7.171994 5.630747 4.725181 5.827942 24 C 9.020059 7.602985 5.681670 4.787967 5.746605 25 C 10.384109 9.028340 7.001465 6.157608 7.021806 26 C 11.491320 9.995226 8.120758 7.290047 8.227420 27 C 12.757810 11.318323 9.356537 8.550091 9.423743 28 C 13.023187 11.758547 9.614968 8.834607 9.578696 29 C 12.064039 10.956018 8.696534 7.932779 8.571657 30 C 10.720469 9.585853 7.355248 6.559548 7.241482 31 C 14.397074 13.166616 10.987516 10.229284 10.932675 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367527 4.164733 34 H 4.490508 3.745131 3.834469 2.795864 2.181212 35 H 6.033485 6.691423 6.192931 5.447908 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641017 7.888617 6.541978 5.670635 6.789900 38 H 11.463660 9.829921 8.164842 7.335744 8.364050 39 H 13.625119 12.102650 10.237513 9.437020 10.354055 40 H 12.455577 11.497414 9.149003 8.428139 8.946260 41 H 10.016359 9.044133 6.719599 5.949645 6.509199 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766800 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669614 4.969100 4.261261 2.989595 22 C 4.476010 5.642007 6.061654 5.468432 4.279988 23 C 6.408847 7.594030 8.192711 7.764841 6.644478 24 C 6.519508 7.596135 7.962526 7.366980 6.288563 25 C 7.823645 8.809532 9.055680 8.400697 7.402339 26 C 8.937699 9.958462 10.299184 9.716170 8.710691 27 C 10.163307 11.120238 11.369729 10.743365 9.795622 28 C 10.406204 11.262409 11.340537 10.619152 9.752823 29 C 9.473525 10.266919 10.229617 9.434773 8.609190 30 C 8.149356 9.000986 9.031805 8.254250 7.358821 31 C 11.765610 12.573226 12.590034 11.849678 11.036630 32 H 4.998299 5.238412 5.487044 5.389341 5.084795 33 H 4.298366 5.445175 6.348246 6.238503 5.235413 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683751 37 H 7.265060 8.455524 9.133457 8.777416 7.672716 38 H 8.977462 10.066378 10.546113 10.052848 9.004634 39 H 11.041126 12.021365 12.331877 11.749496 10.791318 40 H 9.894615 10.590925 10.412870 9.552588 8.817898 41 H 7.491154 8.275787 8.192089 7.338507 6.480725 42 H 4.065613 5.019726 5.101871 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178330 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022795 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263464 2.792919 29 C 6.471139 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163578 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809206 9.853332 10.012249 11.356745 33 H 4.650645 5.280673 6.621990 7.226289 8.671591 34 H 3.871151 4.583447 6.218028 6.559853 7.927872 35 H 6.001876 7.050686 9.126736 8.863392 9.893393 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206460 4.843949 2.713279 2.746495 2.167053 39 H 8.156377 6.874547 5.057718 4.652331 3.404218 40 H 6.952539 6.189784 5.916058 4.624014 3.405215 41 H 4.474654 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896514 6.103119 5.912491 7.107370 43 H 2.774751 3.498388 5.227477 5.401943 6.716474 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495592 13.745720 13.962551 12.959625 11.630333 33 H 9.524572 10.875774 11.432073 10.739868 9.370668 34 H 8.925857 10.206811 10.590832 9.772321 8.428680 35 H 11.131249 12.154766 12.072723 10.946676 9.804967 36 H 6.253654 7.325373 7.313210 6.220971 4.921852 37 H 2.885790 4.219180 5.267762 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313273 9.463172 9.570185 8.548661 7.261363 43 H 7.728365 8.978153 9.333067 8.520562 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850764 4.163917 0.000000 34 H 11.976935 5.218770 3.846250 0.000000 35 H 13.277860 6.134409 7.332245 4.261878 0.000000 36 H 8.630442 6.780959 5.428343 4.509913 5.819173 37 H 6.599379 10.693914 7.232800 6.964305 10.051221 38 H 4.576850 12.497814 9.255640 8.835322 11.406522 39 H 2.671842 14.632238 11.594169 11.015830 13.117192 40 H 2.674211 13.300915 11.368306 10.294089 11.072107 41 H 4.594478 10.880473 8.940855 7.885361 8.953273 42 H 10.893361 4.585136 3.830340 4.538539 6.140804 43 H 10.707481 5.131678 2.760714 4.516374 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609814 2.212513 0.000000 39 H 8.326941 4.660922 2.451281 0.000000 40 H 6.544376 6.333047 4.960388 4.305216 0.000000 41 H 4.111600 4.802831 4.302178 4.958979 2.478975 42 H 2.670454 7.078040 8.488099 10.397837 8.884573 43 H 3.317050 6.056974 7.692610 9.801962 9.050140 41 42 43 41 H 0.000000 42 H 6.518556 0.000000 43 H 6.678990 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963615901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000080 -0.000046 0.000027 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 0.000000139 0.000000311 2 9 -0.000001441 -0.000001366 0.000000682 3 9 -0.000001226 -0.000000133 -0.000000619 4 8 -0.000000016 -0.000000164 0.000000057 5 1 -0.000000110 -0.000000328 0.000000385 6 7 -0.000001074 -0.000000020 -0.000000658 7 7 -0.000001424 0.000000043 -0.000000899 8 7 -0.000000771 0.000000092 -0.000000670 9 7 0.000000475 0.000000144 0.000000002 10 7 0.000002119 0.000000670 0.000000396 11 6 -0.000001428 0.000000077 -0.000000783 12 6 -0.000000746 0.000000166 -0.000000448 13 6 -0.000000611 0.000000226 -0.000000518 14 6 -0.000000518 0.000000113 -0.000000237 15 6 -0.000000758 -0.000000618 0.000000128 16 6 -0.000000994 -0.000000666 0.000000228 17 6 -0.000001402 -0.000001007 0.000000430 18 6 -0.000001706 -0.000001186 0.000000170 19 6 -0.000001681 -0.000000643 -0.000000082 20 6 -0.000001241 -0.000000341 -0.000000191 21 6 -0.000000182 -0.000000038 -0.000000192 22 6 0.000000373 0.000000194 0.000000113 23 6 0.000001228 0.000000252 0.000000356 24 6 0.000000843 0.000000256 0.000000348 25 6 0.000001244 0.000000370 0.000000253 26 6 0.000001751 0.000000467 0.000000390 27 6 0.000001967 0.000000616 0.000000515 28 6 0.000001696 0.000000485 0.000000278 29 6 0.000001119 0.000000414 0.000000229 30 6 0.000000944 0.000000258 0.000000100 31 6 0.000001862 0.000000638 0.000000443 32 1 -0.000001835 -0.000000114 -0.000000944 33 1 -0.000000333 0.000000177 -0.000000370 34 1 -0.000000724 -0.000000766 0.000000456 35 1 -0.000002069 -0.000001320 0.000000351 36 1 -0.000000425 0.000000064 -0.000000291 37 1 0.000001581 0.000000276 0.000000582 38 1 0.000001977 0.000000429 0.000000546 39 1 0.000002354 0.000000600 0.000000648 40 1 0.000000929 0.000000414 0.000000058 41 1 0.000000524 0.000000279 -0.000000020 42 1 -0.000000744 0.000000363 -0.000000833 43 1 -0.000000211 0.000000489 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000831 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 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= 2.59D-11 DEPred=-1.37D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00076 0.00253 0.00429 0.00446 0.00661 Eigenvalues --- 0.01185 0.01511 0.01542 0.01711 0.01793 Eigenvalues --- 0.01809 0.01845 0.01948 0.02055 0.02074 Eigenvalues --- 0.02075 0.02108 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02192 0.02210 0.02216 0.02241 Eigenvalues --- 0.02317 0.02431 0.02457 0.02501 0.02529 Eigenvalues --- 0.02628 0.04237 0.04594 0.04954 0.05503 Eigenvalues --- 0.05623 0.06362 0.06614 0.07096 0.07389 Eigenvalues --- 0.07619 0.08441 0.09379 0.11667 0.12663 Eigenvalues --- 0.14981 0.15715 0.15820 0.15919 0.15975 Eigenvalues --- 0.15998 0.16006 0.16008 0.16047 0.16132 Eigenvalues --- 0.16211 0.16463 0.18862 0.21200 0.22038 Eigenvalues --- 0.22667 0.22997 0.23118 0.23687 0.23780 Eigenvalues --- 0.23889 0.24214 0.24576 0.24783 0.25018 Eigenvalues --- 0.25073 0.25221 0.25810 0.25889 0.26422 Eigenvalues --- 0.27623 0.28722 0.32087 0.33352 0.34364 Eigenvalues --- 0.34396 0.34892 0.34981 0.35237 0.35328 Eigenvalues --- 0.35366 0.35390 0.35447 0.35552 0.35813 Eigenvalues --- 0.35871 0.35980 0.36603 0.37150 0.40328 Eigenvalues --- 0.40456 0.40998 0.41300 0.41916 0.42494 Eigenvalues --- 0.43221 0.44573 0.45019 0.45725 0.46115 Eigenvalues --- 0.46515 0.46612 0.46818 0.47272 0.48651 Eigenvalues --- 0.49491 0.50585 0.51704 0.52448 0.52546 Eigenvalues --- 0.53845 0.54479 0.55077 0.56611 0.57550 Eigenvalues --- 0.60157 0.66219 1.27088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.27742331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44719 0.55281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 -0.00000 -0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 0.00000 -0.00000 0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00001 0.00000 -0.00001 -3.11567 D73 -3.06734 0.00000 -0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 -0.00000 0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D76 3.13585 0.00000 -0.00000 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-0.00381 D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? 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=-1.587795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199668 5.353761 7.722902 2 9 0 -0.353514 7.414124 1.484367 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740264 5.924220 5.048014 5 1 0 1.794819 5.733463 4.986840 6 7 0 5.151503 6.093399 1.618928 7 7 0 4.904631 8.153372 2.518822 8 7 0 4.749088 7.200251 3.462770 9 7 0 1.888311 7.724065 8.746886 10 7 0 -0.113410 9.155266 15.937390 11 6 0 5.144341 7.439318 1.434994 12 6 0 4.894512 5.982181 2.908588 13 6 0 4.423718 7.547761 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129282 16 6 0 1.196834 7.390925 3.244506 17 6 0 0.432059 8.102560 2.332729 18 6 0 0.409448 9.498750 2.320006 19 6 0 1.253626 10.187272 3.171573 20 6 0 2.052432 9.486101 4.033085 21 6 0 2.575583 7.839579 6.472954 22 6 0 2.212800 7.118832 7.595197 23 6 0 1.762080 5.501672 9.342432 24 6 0 1.641630 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062524 6.428582 12.129257 27 6 0 0.707206 6.896656 13.383999 28 6 0 0.552440 8.273064 13.593226 29 6 0 0.757178 9.172976 12.538524 30 6 0 1.111731 8.694496 11.288478 31 6 0 0.185247 8.759835 14.886360 32 1 0 5.327080 7.908251 0.477491 33 1 0 4.806012 5.068097 3.477528 34 1 0 1.175385 6.308211 3.204899 35 1 0 -0.315139 9.996487 1.675661 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604524 4.619035 9.947617 38 1 0 1.182127 5.359793 11.989204 39 1 0 0.550302 6.202918 14.202509 40 1 0 0.636998 10.238031 12.704100 41 1 0 1.271579 9.382209 10.465754 42 1 0 4.678252 8.595882 4.964102 43 1 0 5.011938 6.930219 5.505241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048628 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768618 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606972 4.746784 4.200824 4.255489 10 N 9.342354 14.559502 11.585991 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171543 12 C 5.552902 5.623224 4.973422 3.036657 3.740199 13 C 4.263254 5.829196 2.985312 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634411 4.184112 2.862422 2.982865 23 C 1.684113 8.359569 6.602207 4.424637 4.361878 24 C 2.559647 8.498675 6.067835 4.892953 4.870500 25 C 3.989777 9.719750 7.073191 6.352115 6.306129 26 C 4.675928 10.783790 8.427128 7.294737 7.213430 27 C 6.054418 11.958015 9.442702 8.635253 8.546824 28 C 6.759911 12.173043 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402070 8.362708 30 C 5.005742 9.995343 6.891818 7.019255 6.996068 31 C 8.183786 13.480156 10.542724 10.552814 10.476171 32 H 8.294703 5.790260 5.422769 5.614061 6.127055 33 H 4.989774 6.008099 5.569253 2.732525 3.433369 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417307 9.125406 7.670042 5.196106 5.087973 38 H 4.385973 10.813421 8.811715 7.136280 7.039043 39 H 6.739939 12.807616 10.468864 9.416920 9.311164 40 H 7.149151 11.611976 8.228371 9.035948 9.010427 41 H 4.961147 9.337001 5.951452 6.592923 6.603456 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112876 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634289 12.046081 16 C 4.468276 3.854309 3.564057 5.555655 12.881729 17 C 5.178745 4.476730 4.552790 6.588272 13.656227 18 C 5.880052 4.696407 5.041972 6.829446 13.631747 19 C 5.862077 4.229972 4.607097 6.128159 12.880215 20 C 5.190648 3.493451 3.580827 5.035040 12.104248 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810125 2.304266 7.769150 24 C 8.866278 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364662 2.436105 5.384585 26 C 11.282691 10.492718 9.449562 3.714921 4.829028 27 C 12.602139 11.715365 10.717265 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056972 2.591668 29 C 12.166819 10.891987 10.109219 4.213707 3.508636 30 C 10.797485 9.570045 8.758130 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286136 4.216942 3.692369 5.764246 13.110418 35 H 6.717253 5.599463 6.054674 7.747342 14.287941 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128197 10.552216 9.423936 4.074446 5.627806 39 H 13.398865 12.620340 11.574389 5.819620 3.488078 40 H 12.666483 11.238255 10.561230 4.852356 3.491369 41 H 10.204725 8.823992 8.117622 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977835 3.228980 2.076943 4.571160 11.834263 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971174 3.595250 2.565387 1.398191 17 C 4.842667 4.974043 4.736830 3.835185 2.397678 18 C 5.238675 5.729615 5.116702 4.363480 2.799918 19 C 5.069972 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422080 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815993 7.171985 5.630738 4.725180 5.827948 24 C 9.020054 7.602977 5.681662 4.787967 5.746612 25 C 10.384103 9.028332 7.001457 6.157608 7.021813 26 C 11.491305 9.995206 8.120737 7.290044 8.227434 27 C 12.757797 11.318305 9.356518 8.550089 9.423757 28 C 13.023183 11.758538 9.614961 8.834608 9.578705 29 C 12.064044 10.956020 8.696538 7.932781 8.571661 30 C 10.720475 9.585857 7.355254 6.559551 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367531 4.164738 34 H 4.490499 3.745130 3.834466 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888607 6.541969 5.670634 6.789906 38 H 11.463635 9.829891 8.164809 7.335738 8.364066 39 H 13.625099 12.102625 10.237487 9.437017 10.354072 40 H 12.455589 11.497424 9.149016 8.428144 8.946261 41 H 10.016374 9.044147 6.719619 5.949650 6.509194 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969102 4.261262 2.989596 22 C 4.476017 5.642014 6.061661 5.468436 4.279991 23 C 6.408859 7.594044 8.192723 7.764849 6.644482 24 C 6.519521 7.596150 7.962539 7.366989 6.288568 25 C 7.823659 8.809549 9.055697 8.400709 7.402346 26 C 8.937726 9.958496 10.299216 9.716192 8.710703 27 C 10.163333 11.120273 11.369763 10.743388 9.795634 28 C 10.406220 11.262431 11.340558 10.619167 9.752832 29 C 9.473530 10.266924 10.229622 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358824 31 C 11.765627 12.573248 12.590057 11.849695 11.036640 32 H 4.998293 5.238406 5.487044 5.389344 5.084798 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265072 8.455539 9.133470 8.777424 7.672721 38 H 8.977497 10.066423 10.546156 10.052875 9.004648 39 H 11.041159 12.021410 12.331920 11.749524 10.791333 40 H 9.894612 10.590919 10.412864 9.552586 8.817900 41 H 7.491142 8.275771 8.192073 7.338496 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547506 4.970242 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222594 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621979 7.226280 8.671581 34 H 3.871154 4.583455 6.218041 6.559866 7.927886 35 H 6.001878 7.050693 9.126750 8.863407 9.893412 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069522 2.667301 2.148976 42 H 2.696265 3.896510 6.103111 5.912483 7.107362 43 H 2.774749 3.498381 5.227462 5.401929 6.716460 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495579 13.745708 13.962549 12.959631 11.630339 33 H 9.524550 10.875754 11.432062 10.739868 9.370669 34 H 8.925884 10.206838 10.590848 9.772325 8.428681 35 H 11.131288 12.154806 12.072747 10.946681 9.804968 36 H 6.253651 7.325372 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313250 9.463152 9.570178 8.548669 7.261373 43 H 7.728331 8.978122 9.333052 8.520565 7.195146 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976952 5.218760 3.846254 0.000000 35 H 13.277886 6.134408 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599375 10.693907 7.232789 6.964318 10.051236 38 H 4.576851 12.497792 9.255608 8.835359 11.406573 39 H 2.671842 14.632221 11.594142 11.015864 13.117244 40 H 2.674210 13.300929 11.368313 10.294085 11.072099 41 H 4.594478 10.880488 8.940866 7.885350 8.953253 42 H 10.893355 4.585138 3.830339 4.538536 6.140805 43 H 10.707467 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544384 6.333042 4.960388 4.305216 0.000000 41 H 4.111609 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078032 8.488064 10.397808 8.884591 43 H 3.317051 6.056959 7.692560 9.801920 9.050155 41 42 43 41 H 0.000000 42 H 6.518581 0.000000 43 H 6.679015 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961711433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000045 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2705 1755. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000771 0.000000125 0.000000301 2 9 -0.000001450 -0.000001362 0.000000716 3 9 -0.000001191 -0.000000079 -0.000000561 4 8 -0.000000094 -0.000000110 0.000000075 5 1 -0.000000084 -0.000000359 0.000000354 6 7 -0.000001086 0.000000028 -0.000000641 7 7 -0.000001347 0.000000044 -0.000000808 8 7 -0.000000854 0.000000190 -0.000000660 9 7 0.000000473 0.000000207 0.000000047 10 7 0.000002098 0.000000677 0.000000403 11 6 -0.000001467 -0.000000038 -0.000000801 12 6 -0.000000708 0.000000138 -0.000000518 13 6 -0.000000556 0.000000266 -0.000000636 14 6 -0.000000414 -0.000000040 -0.000000191 15 6 -0.000000898 -0.000000434 -0.000000037 16 6 -0.000000952 -0.000000739 0.000000302 17 6 -0.000001376 -0.000001043 0.000000413 18 6 -0.000001725 -0.000001046 0.000000227 19 6 -0.000001684 -0.000000757 -0.000000127 20 6 -0.000001272 -0.000000430 -0.000000235 21 6 -0.000000179 0.000000045 -0.000000154 22 6 0.000000299 0.000000085 0.000000069 23 6 0.000001186 0.000000219 0.000000387 24 6 0.000000957 0.000000249 0.000000235 25 6 0.000001209 0.000000363 0.000000285 26 6 0.000001708 0.000000435 0.000000488 27 6 0.000001940 0.000000554 0.000000501 28 6 0.000001666 0.000000513 0.000000366 29 6 0.000001163 0.000000414 0.000000186 30 6 0.000000939 0.000000360 0.000000137 31 6 0.000001914 0.000000600 0.000000360 32 1 -0.000001848 -0.000000106 -0.000000911 33 1 -0.000000325 0.000000166 -0.000000376 34 1 -0.000000705 -0.000000745 0.000000446 35 1 -0.000002025 -0.000001331 0.000000357 36 1 -0.000000411 0.000000067 -0.000000298 37 1 0.000001564 0.000000277 0.000000566 38 1 0.000001940 0.000000450 0.000000570 39 1 0.000002342 0.000000606 0.000000625 40 1 0.000000948 0.000000421 0.000000055 41 1 0.000000543 0.000000267 -0.000000000 42 1 -0.000000785 0.000000347 -0.000000827 43 1 -0.000000222 0.000000505 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000010 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 DE= -1.09D-11 DEPred=-1.59D-11 R= 6.87D-01 Trust test= 6.87D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00079 0.00261 0.00418 0.00444 0.00632 Eigenvalues --- 0.01169 0.01513 0.01553 0.01711 0.01798 Eigenvalues --- 0.01829 0.01861 0.01883 0.02048 0.02074 Eigenvalues --- 0.02075 0.02118 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02196 0.02210 0.02216 0.02249 Eigenvalues --- 0.02325 0.02430 0.02460 0.02497 0.02530 Eigenvalues --- 0.02617 0.04237 0.04567 0.04957 0.05498 Eigenvalues --- 0.05620 0.06308 0.06602 0.07125 0.07390 Eigenvalues --- 0.07613 0.08442 0.09362 0.11784 0.12664 Eigenvalues --- 0.15028 0.15704 0.15806 0.15928 0.15975 Eigenvalues --- 0.15999 0.16006 0.16008 0.16048 0.16136 Eigenvalues --- 0.16214 0.16436 0.18879 0.21089 0.22039 Eigenvalues --- 0.22669 0.23005 0.23142 0.23691 0.23751 Eigenvalues --- 0.23871 0.24213 0.24590 0.24786 0.25001 Eigenvalues --- 0.25062 0.25237 0.25808 0.25887 0.26440 Eigenvalues --- 0.27637 0.28733 0.32150 0.33455 0.34362 Eigenvalues --- 0.34416 0.34885 0.34982 0.35236 0.35326 Eigenvalues --- 0.35364 0.35390 0.35448 0.35554 0.35815 Eigenvalues --- 0.35865 0.36000 0.36538 0.37119 0.40324 Eigenvalues --- 0.40383 0.40877 0.41289 0.41899 0.42495 Eigenvalues --- 0.43234 0.44591 0.45011 0.45741 0.46032 Eigenvalues --- 0.46507 0.46618 0.46805 0.47320 0.48630 Eigenvalues --- 0.49459 0.50706 0.51675 0.52433 0.52516 Eigenvalues --- 0.53859 0.54492 0.55063 0.56592 0.57587 Eigenvalues --- 0.60195 0.66382 1.27082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.12410525D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74900 0.25100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 -0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 -0.00000 0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 0.00000 2.59034 R5 1.82630 0.00000 -0.00000 0.00000 -0.00000 1.82630 R6 2.65842 0.00000 -0.00000 0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 -0.00000 0.00000 -0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 -0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 -0.00000 -0.00000 0.00000 -0.00000 2.72153 R13 2.53392 0.00000 -0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 -0.00000 0.00000 -0.00000 2.04414 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 -0.00000 0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 -0.00000 0.00000 -0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 0.00000 2.95474 R22 2.79062 0.00000 -0.00000 0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 -0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 -0.00000 0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 0.00000 2.64866 R38 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R39 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 -0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 -0.00000 0.00000 -0.00000 2.61662 R45 2.04946 0.00000 -0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 -0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 -0.00000 0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 -0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 -0.00000 0.00000 2.15133 A11 2.12120 -0.00000 -0.00000 0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 -0.00000 0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 -0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 0.00000 2.14122 A15 1.95504 0.00000 -0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 -0.00000 0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 -0.00000 0.00000 1.90935 A18 1.92213 -0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 -0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 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 0.000008 0.000004 NO Predicted change in Energy=-1.495589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353518 7.414118 1.484372 3 9 0 2.963312 10.151450 4.811897 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733461 4.986841 6 7 0 5.151504 6.093403 1.618925 7 7 0 4.904630 8.153376 2.518821 8 7 0 4.749089 7.200254 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439322 1.434992 12 6 0 4.894513 5.982184 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432056 8.102556 2.332733 18 6 0 0.409443 9.498745 2.320009 19 6 0 1.253622 10.187269 3.171574 20 6 0 2.052429 9.486099 4.033085 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062511 6.428581 12.129254 27 6 0 0.707191 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757190 9.172978 12.538526 30 6 0 1.111744 8.694497 11.288481 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908256 0.477489 33 1 0 4.806016 5.068100 3.477525 34 1 0 1.175386 6.308207 3.204902 35 1 0 -0.315145 9.996481 1.675665 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947618 38 1 0 1.182102 5.359792 11.989199 39 1 0 0.550277 6.202917 14.202503 40 1 0 0.637020 10.238033 12.704105 41 1 0 1.271602 9.382211 10.465759 42 1 0 4.678252 8.595884 4.964101 43 1 0 5.011942 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439287 4.573248 0.966435 0.000000 6 N 6.820479 5.662831 5.608119 4.195394 4.768617 7 N 6.499008 5.409685 3.608215 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342355 14.559496 11.585990 11.711602 11.630332 11 C 7.249722 5.498137 4.849331 4.596633 5.171542 12 C 5.552904 5.623224 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021127 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041099 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693299 22 C 1.769733 6.634409 4.184113 2.862422 2.982865 23 C 1.684113 8.359564 6.602207 4.424637 4.361877 24 C 2.559647 8.498670 6.067835 4.892954 4.870499 25 C 3.989777 9.719745 7.073191 6.352115 6.306129 26 C 4.675928 10.783780 8.427129 7.294737 7.213428 27 C 6.054419 11.958005 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362710 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480150 10.542723 10.552814 10.476171 32 H 8.294705 5.790263 5.422767 5.614061 6.127055 33 H 4.989776 6.008098 5.569251 2.732524 3.433368 34 H 4.729954 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657039 37 H 2.417307 9.125401 7.670042 5.196106 5.087973 38 H 4.385973 10.813406 8.811717 7.136280 7.039039 39 H 6.739939 12.807603 10.468864 9.416920 9.311161 40 H 7.149152 11.611979 8.228369 9.035948 9.010430 41 H 4.961147 9.337007 5.951450 6.592923 6.603460 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722326 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468276 3.854311 3.564058 5.555653 12.881725 17 C 5.178745 4.476732 4.552790 6.588270 13.656222 18 C 5.880052 4.696408 5.041972 6.829443 13.631742 19 C 5.862076 4.229972 4.607097 6.128157 12.880211 20 C 5.190647 3.493450 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738197 5.838305 4.849365 1.340891 8.896657 23 C 8.455228 7.966731 6.810127 2.304266 7.769150 24 C 8.866280 8.018654 7.000686 1.337840 6.855097 25 C 10.289011 9.327622 8.364664 2.436105 5.384585 26 C 11.282695 10.492722 9.449566 3.714921 4.829028 27 C 12.602142 11.715368 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891985 10.109217 4.213706 3.508636 30 C 10.797484 9.570043 8.758128 2.829223 4.829665 31 C 14.415214 13.251278 12.399975 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286138 4.216944 3.692370 5.764244 13.110415 35 H 6.717252 5.599464 6.054675 7.747339 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724542 37 H 9.171800 8.863930 7.655340 3.341183 7.707535 38 H 11.128203 10.552221 9.423943 4.074446 5.627806 39 H 13.398870 12.620345 11.574394 5.819621 3.488078 40 H 12.666480 11.238251 10.561227 4.852355 3.491369 41 H 10.204722 8.823987 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834266 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974043 4.736830 3.835185 2.397678 18 C 5.238676 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171987 5.630740 4.725180 5.827946 24 C 9.020055 7.602979 5.681663 4.787967 5.746610 25 C 10.384104 9.028334 7.001458 6.157608 7.021811 26 C 11.491308 9.995211 8.120742 7.290045 8.227430 27 C 12.757800 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758540 9.614962 8.834608 9.578703 29 C 12.064043 10.956020 8.696536 7.932781 8.571661 30 C 10.720473 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166610 10.987510 10.229285 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490501 3.745131 3.834467 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666087 37 H 9.641011 7.888609 6.541971 5.670634 6.789905 38 H 11.463641 9.829898 8.164817 7.335739 8.364061 39 H 13.625104 12.102631 10.237492 9.437018 10.354068 40 H 12.455586 11.497421 9.149013 8.428143 8.946261 41 H 10.016370 9.044143 6.719614 5.949649 6.509196 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476016 5.642012 6.061659 5.468435 4.279990 23 C 6.408856 7.594040 8.192720 7.764847 6.644481 24 C 6.519518 7.596146 7.962535 7.366986 6.288567 25 C 7.823655 8.809545 9.055693 8.400706 7.402344 26 C 8.937719 9.958488 10.299208 9.716186 8.710700 27 C 10.163327 11.120265 11.369754 10.743382 9.795631 28 C 10.406216 11.262426 11.340553 10.619164 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031807 8.254252 7.358823 31 C 11.765624 12.573243 12.590052 11.849691 11.036638 32 H 4.998294 5.238407 5.487044 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238510 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265070 8.455535 9.133467 8.777422 7.672719 38 H 8.977488 10.066412 10.546145 10.052868 9.004644 39 H 11.041151 12.021399 12.331909 11.749517 10.791330 40 H 9.894614 10.590922 10.412866 9.552587 8.817900 41 H 7.491146 8.275776 8.192078 7.338499 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853327 10.012245 11.356741 33 H 4.650646 5.280670 6.621982 7.226283 8.671583 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001878 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874546 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227466 5.401932 6.716463 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745711 13.962549 12.959629 11.630337 33 H 9.524555 10.875759 11.432065 10.739868 9.370669 34 H 8.925877 10.206832 10.590844 9.772325 8.428682 35 H 11.131278 12.154796 12.072742 10.946680 9.804968 36 H 6.253652 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570179 8.548666 7.261370 43 H 7.728339 8.978129 9.333055 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976949 5.218762 3.846254 0.000000 35 H 13.277880 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780960 5.428345 4.509914 5.819173 37 H 6.599376 10.693909 7.232792 6.964315 10.051232 38 H 4.576851 12.497797 9.255616 8.835350 11.406560 39 H 2.671842 14.632224 11.594148 11.015856 13.117231 40 H 2.674210 13.300925 11.368312 10.294087 11.072102 41 H 4.594478 10.880484 8.940864 7.885353 8.953259 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707470 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670456 7.078034 8.488072 10.397814 8.884586 43 H 3.317051 6.056962 7.692572 9.801930 9.050151 41 42 43 41 H 0.000000 42 H 6.518575 0.000000 43 H 6.679008 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962167487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000011 -0.000006 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3367 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000779 0.000000125 0.000000259 2 9 -0.000001451 -0.000001361 0.000000717 3 9 -0.000001227 -0.000000110 -0.000000589 4 8 -0.000000105 -0.000000116 0.000000064 5 1 -0.000000071 -0.000000352 0.000000358 6 7 -0.000001088 0.000000002 -0.000000602 7 7 -0.000001346 0.000000088 -0.000000840 8 7 -0.000000850 0.000000149 -0.000000665 9 7 0.000000473 0.000000216 0.000000049 10 7 0.000002091 0.000000689 0.000000438 11 6 -0.000001467 -0.000000013 -0.000000797 12 6 -0.000000706 0.000000108 -0.000000534 13 6 -0.000000570 0.000000276 -0.000000604 14 6 -0.000000416 -0.000000069 -0.000000166 15 6 -0.000000900 -0.000000363 -0.000000042 16 6 -0.000000960 -0.000000752 0.000000295 17 6 -0.000001380 -0.000001041 0.000000402 18 6 -0.000001704 -0.000001000 0.000000247 19 6 -0.000001654 -0.000000879 -0.000000092 20 6 -0.000001266 -0.000000359 -0.000000246 21 6 -0.000000174 0.000000050 -0.000000163 22 6 0.000000310 0.000000094 0.000000033 23 6 0.000001181 0.000000227 0.000000421 24 6 0.000000955 0.000000241 0.000000280 25 6 0.000001206 0.000000355 0.000000282 26 6 0.000001718 0.000000438 0.000000485 27 6 0.000001949 0.000000587 0.000000509 28 6 0.000001659 0.000000545 0.000000387 29 6 0.000001143 0.000000390 0.000000217 30 6 0.000000921 0.000000359 0.000000152 31 6 0.000001939 0.000000563 0.000000264 32 1 -0.000001847 -0.000000105 -0.000000914 33 1 -0.000000325 0.000000185 -0.000000385 34 1 -0.000000704 -0.000000756 0.000000446 35 1 -0.000002031 -0.000001332 0.000000350 36 1 -0.000000412 0.000000064 -0.000000298 37 1 0.000001559 0.000000266 0.000000570 38 1 0.000001954 0.000000451 0.000000573 39 1 0.000002357 0.000000603 0.000000626 40 1 0.000000938 0.000000409 0.000000044 41 1 0.000000531 0.000000270 -0.000000012 42 1 -0.000000782 0.000000352 -0.000000832 43 1 -0.000000225 0.000000506 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000017 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 44 DE= 1.77D-11 DEPred=-1.50D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00074 0.00254 0.00428 0.00444 0.00653 Eigenvalues --- 0.01181 0.01512 0.01548 0.01712 0.01797 Eigenvalues --- 0.01820 0.01847 0.01941 0.02054 0.02074 Eigenvalues --- 0.02075 0.02109 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02193 0.02210 0.02216 0.02245 Eigenvalues --- 0.02317 0.02431 0.02458 0.02501 0.02529 Eigenvalues --- 0.02631 0.04243 0.04580 0.04961 0.05503 Eigenvalues --- 0.05627 0.06346 0.06608 0.07085 0.07391 Eigenvalues --- 0.07615 0.08441 0.09373 0.11658 0.12668 Eigenvalues --- 0.14992 0.15711 0.15825 0.15918 0.15979 Eigenvalues --- 0.15999 0.16005 0.16007 0.16045 0.16137 Eigenvalues --- 0.16203 0.16439 0.18876 0.21205 0.22039 Eigenvalues --- 0.22671 0.22998 0.23117 0.23694 0.23784 Eigenvalues --- 0.23884 0.24216 0.24592 0.24816 0.25025 Eigenvalues --- 0.25071 0.25226 0.25817 0.25898 0.26442 Eigenvalues --- 0.27640 0.28721 0.32095 0.33376 0.34361 Eigenvalues --- 0.34383 0.34891 0.34982 0.35239 0.35329 Eigenvalues --- 0.35367 0.35392 0.35449 0.35555 0.35817 Eigenvalues --- 0.35869 0.35987 0.36571 0.37157 0.40316 Eigenvalues --- 0.40454 0.40969 0.41314 0.41901 0.42498 Eigenvalues --- 0.43229 0.44542 0.45082 0.45733 0.46122 Eigenvalues --- 0.46526 0.46639 0.46832 0.47376 0.48605 Eigenvalues --- 0.49462 0.50638 0.51705 0.52443 0.52557 Eigenvalues --- 0.53843 0.54478 0.55162 0.56575 0.57492 Eigenvalues --- 0.60163 0.66215 1.27080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.44932182D-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= 7.44614085D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 -0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 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0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00000 -0.00000 -2.17861 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 0.00000 0.00000 0.00001 0.00001 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00006 0.00006 0.06230 D82 -3.07876 0.00000 0.00000 0.00006 0.00006 -3.07870 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.876001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199648 5.353763 7.722899 2 9 0 -0.353497 7.414146 1.484339 3 9 0 2.963317 10.151452 4.811902 4 8 0 2.740241 5.924222 5.048012 5 1 0 1.794795 5.733471 4.986836 6 7 0 5.151501 6.093386 1.618938 7 7 0 4.904640 8.153360 2.518833 8 7 0 4.749083 7.200240 3.462779 9 7 0 1.888301 7.724067 8.746886 10 7 0 -0.113392 9.155258 15.937401 11 6 0 5.144351 7.439305 1.435005 12 6 0 4.894500 5.982169 2.908597 13 6 0 4.423708 7.547751 4.821995 14 6 0 2.926490 7.315735 5.137598 15 6 0 2.019882 8.094280 4.129275 16 6 0 1.196837 7.390937 3.244491 17 6 0 0.432073 8.102577 2.332708 18 6 0 0.409471 9.498767 2.319985 19 6 0 1.253646 10.187283 3.171560 20 6 0 2.052439 9.486107 4.033079 21 6 0 2.575568 7.839581 6.472953 22 6 0 2.212785 7.118834 7.595195 23 6 0 1.762068 5.501673 9.342431 24 6 0 1.641624 6.846402 9.726003 25 6 0 1.267528 7.319210 11.067520 26 6 0 1.062581 6.428584 12.129273 27 6 0 0.707267 6.896656 13.384016 28 6 0 0.552449 8.273060 13.593233 29 6 0 0.757130 9.172970 12.538518 30 6 0 1.111679 8.694492 11.288470 31 6 0 0.185262 8.759828 14.886369 32 1 0 5.327100 7.908238 0.477505 33 1 0 4.805990 5.068085 3.477535 34 1 0 1.175382 6.308223 3.204883 35 1 0 -0.315106 9.996508 1.675632 36 1 0 2.591953 8.917318 6.599775 37 1 0 1.604508 4.619037 9.947616 38 1 0 1.182228 5.359799 11.989229 39 1 0 0.550409 6.202920 14.202537 40 1 0 0.636910 10.238022 12.704086 41 1 0 1.271484 9.382203 10.465736 42 1 0 4.678247 8.595871 4.964111 43 1 0 5.011920 6.930206 5.505251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048642 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791796 4.439292 4.573248 0.966435 0.000000 6 N 6.820470 5.662819 5.608125 4.195395 4.768621 7 N 6.499002 5.409678 3.608222 4.006298 4.649520 8 N 5.296953 5.476888 3.703882 2.859481 3.633452 9 N 2.600737 7.606990 4.746784 4.200823 4.255490 10 N 9.342353 14.559537 11.585994 11.711601 11.630334 11 C 7.249715 5.498127 4.849338 4.596634 5.171547 12 C 5.552894 5.623214 4.973425 3.036657 3.740201 13 C 4.263246 5.829192 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522929 3.618176 2.363896 2.464174 2.521804 16 C 5.021140 2.345679 3.632860 2.790348 2.478006 17 C 6.303527 1.345655 4.092858 4.176811 3.809734 18 C 7.041113 2.371933 3.627365 5.064781 4.817538 19 C 6.706156 3.622142 2.369595 4.889247 4.839888 20 C 5.541905 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800576 2.873010 2.392943 2.693297 22 C 1.769734 6.634423 4.184112 2.862420 2.982865 23 C 1.684113 8.359591 6.602206 4.424635 4.361881 24 C 2.559647 8.498698 6.067835 4.892952 4.870501 25 C 3.989777 9.719778 7.073192 6.352113 6.306131 26 C 4.675927 10.783841 8.427126 7.294736 7.213440 27 C 6.054417 11.958066 9.442701 8.635252 8.546833 28 C 6.759910 12.173076 9.297979 9.128213 9.058863 29 C 6.313271 11.248192 8.094769 8.402069 8.362703 30 C 5.005741 9.995350 6.891824 7.019254 6.996062 31 C 8.183785 13.480190 10.542727 10.552812 10.476172 32 H 8.294699 5.790252 5.422773 5.614062 6.127060 33 H 4.989764 6.008089 5.569255 2.732524 3.433369 34 H 4.729966 2.553588 4.533170 2.448135 1.972148 35 H 8.027983 2.589722 4.539631 6.106686 5.795622 36 H 3.756892 6.091214 2.203971 3.374697 3.657036 37 H 2.417308 9.125430 7.670041 5.196105 5.087977 38 H 4.385972 10.813487 8.811710 7.136278 7.039060 39 H 6.739938 12.807680 10.468862 9.416919 9.311177 40 H 7.149151 11.611972 8.228380 9.035947 9.010417 41 H 4.961147 9.336986 5.951461 6.592921 6.603442 42 H 4.926016 6.230869 2.320342 3.301608 4.063022 43 H 3.913056 6.722323 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007199 6.933342 6.031605 0.000000 10 N 15.559965 14.361142 13.530777 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521206 12 C 1.319711 2.205922 1.346091 6.793899 14.314231 13 C 3.592274 2.429529 1.440174 4.675911 12.112869 14 C 4.338868 3.387126 2.477943 3.777768 11.369278 15 C 4.484685 3.304367 2.948230 4.634296 12.046093 16 C 4.468269 3.854306 3.564052 5.555668 12.881750 17 C 5.178737 4.476726 4.552784 6.588289 13.656256 18 C 5.880045 4.696403 5.041968 6.829463 13.631779 19 C 5.862073 4.229971 4.607094 6.128172 12.880239 20 C 5.190647 3.493452 3.580827 5.035047 12.104262 21 C 5.765941 4.599792 3.767501 2.378330 9.926595 22 C 6.738193 5.838303 4.849361 1.340891 8.896657 23 C 8.455218 7.966723 6.810116 2.304266 7.769148 24 C 8.866272 8.018648 7.000677 1.337840 6.855097 25 C 10.289003 9.327616 8.364655 2.436105 5.384585 26 C 11.282675 10.492703 9.449543 3.714920 4.829027 27 C 12.602123 11.715351 10.717247 4.856174 3.506357 28 C 13.010994 11.899504 11.017657 5.056972 2.591668 29 C 12.166822 10.891993 10.109223 4.213708 3.508636 30 C 10.797488 9.570052 8.758135 2.829225 4.829665 31 C 14.415206 13.251274 12.399967 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436617 33 H 2.150582 3.232300 2.132965 6.582797 14.005483 34 H 4.286128 4.216937 3.692362 5.764258 13.110437 35 H 6.717244 5.599457 6.054669 7.747362 14.287982 36 H 6.271731 4.752498 4.176399 2.555203 9.724544 37 H 9.171790 8.863922 7.655329 3.341183 7.707529 38 H 11.128171 10.552190 9.423906 4.074443 5.627807 39 H 13.398843 12.620320 11.574364 5.819620 3.488078 40 H 12.666492 11.238269 10.561242 4.852358 3.491368 41 H 10.204738 8.824009 8.117639 2.466642 5.648761 42 H 4.204352 2.495286 2.051049 4.780505 11.986902 43 H 3.977836 3.228979 2.076943 4.571150 11.834248 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258820 1.547610 0.000000 15 C 4.177366 3.770212 2.560651 1.563581 0.000000 16 C 4.342747 3.971167 3.595248 2.565386 1.398191 17 C 4.842661 4.974036 4.736827 3.835185 2.397678 18 C 5.238669 5.729608 5.116700 4.363480 2.799918 19 C 5.069970 5.568479 4.443013 3.861283 2.425902 20 C 4.527616 4.649662 3.162678 2.587363 1.395527 21 C 5.669196 4.640265 2.495285 1.476731 2.422082 22 C 6.829694 5.517954 3.572505 2.566696 3.605733 23 C 8.815987 7.171975 5.630728 4.725179 5.827956 24 C 9.020049 7.602969 5.681653 4.787966 5.746621 25 C 10.384099 9.028324 7.001448 6.157608 7.021824 26 C 11.491290 9.995187 8.120715 7.290042 8.227450 27 C 12.757784 11.318287 9.356498 8.550088 9.423773 28 C 13.023179 11.758530 9.614953 8.834608 9.578717 29 C 12.064050 10.956022 8.696542 7.932784 8.571667 30 C 10.720481 9.585860 7.355260 6.559553 7.241489 31 C 14.397067 13.166600 10.987501 10.229285 10.932697 32 H 1.081713 3.131628 4.452040 5.275458 4.930286 33 H 3.147873 1.080312 2.846482 3.367530 4.164735 34 H 4.490493 3.745121 3.834462 2.795862 2.181211 35 H 6.033478 6.691421 6.192929 5.447907 3.884714 36 H 5.947613 5.248011 2.896815 2.194298 2.666088 37 H 9.641003 7.888597 6.541960 5.670634 6.789915 38 H 11.463612 9.829862 8.164775 7.335733 8.364085 39 H 13.625080 12.102601 10.237460 9.437015 10.354091 40 H 12.455602 11.497433 9.149030 8.428148 8.946263 41 H 10.016389 9.044160 6.719638 5.949655 6.509192 42 H 3.742924 3.332168 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539088 4.669621 4.969106 4.261265 2.989598 22 C 4.476027 5.642026 6.061672 5.468444 4.279996 23 C 6.408874 7.594063 8.192742 7.764862 6.644490 24 C 6.519536 7.596170 7.962560 7.367004 6.288577 25 C 7.823676 8.809573 9.055722 8.400727 7.402356 26 C 8.937756 9.958537 10.299258 9.716221 8.710719 27 C 10.163364 11.120314 11.369805 10.743418 9.795651 28 C 10.406239 11.262458 11.340587 10.619190 9.752845 29 C 9.473538 10.266935 10.229635 9.434790 8.609203 30 C 8.149362 9.000994 9.031815 8.254261 7.358830 31 C 11.765647 12.573277 12.590088 11.849719 11.036654 32 H 4.998288 5.238400 5.487038 5.389342 5.084799 33 H 4.298365 5.445174 6.348247 6.238506 5.235417 34 H 1.083651 2.129062 3.398417 3.879993 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851468 4.839206 3.893140 2.683752 37 H 7.265088 8.455559 9.133490 8.777438 7.672728 38 H 8.977537 10.066476 10.546207 10.052910 9.004666 39 H 11.041197 12.021462 12.331972 11.749560 10.791353 40 H 9.894612 10.590919 10.412867 9.552591 8.817906 41 H 7.491134 8.275759 8.192064 7.338493 6.480722 42 H 4.065609 5.019723 5.101870 4.180159 2.924759 43 H 4.458494 5.693372 6.158406 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985515 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792918 29 C 6.471146 5.547508 4.970241 3.755727 2.420902 30 C 5.105199 4.163581 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853320 10.012240 11.356737 33 H 4.650645 5.280664 6.621968 7.226270 8.671571 34 H 3.871157 4.583463 6.218055 6.559880 7.927903 35 H 6.001884 7.050707 9.126773 8.863432 9.893442 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206450 4.843943 2.713279 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952549 6.189788 5.916055 4.624014 3.405215 41 H 4.474666 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896505 6.103101 5.912474 7.107353 43 H 2.774747 3.498372 5.227446 5.401914 6.716444 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495567 13.745697 13.962546 12.959638 11.630345 33 H 9.524528 10.875733 11.432052 10.739868 9.370670 34 H 8.925914 10.206867 10.590866 9.772331 8.428684 35 H 11.131339 12.154859 12.072784 10.946698 9.804979 36 H 6.253649 7.325370 7.313214 6.220981 4.921862 37 H 2.885788 4.219175 5.267754 5.307460 4.318577 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313226 9.463130 9.570170 8.548675 7.261381 43 H 7.728296 8.978090 9.333037 8.520568 7.195152 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850743 4.163917 0.000000 34 H 11.976971 5.218755 3.846244 0.000000 35 H 13.277925 6.134400 7.332246 4.261879 0.000000 36 H 8.630447 6.780963 5.428345 4.509916 5.819177 37 H 6.599371 10.693902 7.232778 6.964334 10.051260 38 H 4.576851 12.497771 9.255575 8.835399 11.406636 39 H 2.671842 14.632204 11.594114 11.015901 13.117308 40 H 2.674210 13.300942 11.368321 10.294082 11.072103 41 H 4.594478 10.880503 8.940878 7.885339 8.953243 42 H 10.893347 4.585137 3.830339 4.538533 6.140802 43 H 10.707452 5.131678 2.760712 4.516368 7.241919 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609802 2.212517 0.000000 39 H 8.326935 4.660919 2.451282 0.000000 40 H 6.544392 6.333038 4.960388 4.305216 0.000000 41 H 4.111619 4.802823 4.302178 4.958979 2.478976 42 H 2.670459 7.078022 8.488026 10.397778 8.884609 43 H 3.317053 6.056943 7.692508 9.801878 9.050170 41 42 43 41 H 0.000000 42 H 6.518607 0.000000 43 H 6.679039 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167036 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959551475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3057 2960. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000795 0.000000167 0.000000371 2 9 -0.000001465 -0.000001381 0.000000684 3 9 -0.000001217 -0.000000116 -0.000000583 4 8 -0.000000048 -0.000000036 0.000000009 5 1 -0.000000136 -0.000000367 0.000000345 6 7 -0.000001044 0.000000035 -0.000000703 7 7 -0.000001336 0.000000033 -0.000000800 8 7 -0.000000824 0.000000160 -0.000000704 9 7 0.000000496 0.000000180 0.000000038 10 7 0.000002109 0.000000666 0.000000376 11 6 -0.000001505 -0.000000049 -0.000000807 12 6 -0.000000736 0.000000195 -0.000000439 13 6 -0.000000616 0.000000268 -0.000000599 14 6 -0.000000433 -0.000000086 -0.000000166 15 6 -0.000000843 -0.000000516 0.000000045 16 6 -0.000000942 -0.000000729 0.000000291 17 6 -0.000001347 -0.000000992 0.000000445 18 6 -0.000001741 -0.000001168 0.000000194 19 6 -0.000001735 -0.000000589 -0.000000158 20 6 -0.000001178 -0.000000453 -0.000000154 21 6 -0.000000181 0.000000087 -0.000000220 22 6 0.000000252 0.000000037 0.000000126 23 6 0.000001189 0.000000218 0.000000306 24 6 0.000000966 0.000000272 0.000000295 25 6 0.000001212 0.000000382 0.000000242 26 6 0.000001719 0.000000452 0.000000453 27 6 0.000001929 0.000000563 0.000000491 28 6 0.000001683 0.000000487 0.000000323 29 6 0.000001168 0.000000416 0.000000206 30 6 0.000000945 0.000000305 0.000000099 31 6 0.000001880 0.000000641 0.000000465 32 1 -0.000001844 -0.000000110 -0.000000925 33 1 -0.000000328 0.000000157 -0.000000374 34 1 -0.000000723 -0.000000754 0.000000445 35 1 -0.000002045 -0.000001317 0.000000363 36 1 -0.000000414 0.000000068 -0.000000281 37 1 0.000001560 0.000000275 0.000000551 38 1 0.000001919 0.000000447 0.000000578 39 1 0.000002336 0.000000599 0.000000632 40 1 0.000000953 0.000000428 0.000000059 41 1 0.000000551 0.000000272 0.000000005 42 1 -0.000000767 0.000000360 -0.000000833 43 1 -0.000000213 0.000000493 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000829 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 0.000000030 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 DE= -2.23D-11 DEPred=-5.88D-12 R= 3.79D+00 Trust test= 3.79D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00263 0.00409 0.00442 0.00633 Eigenvalues --- 0.01171 0.01511 0.01552 0.01711 0.01799 Eigenvalues --- 0.01828 0.01855 0.01890 0.02049 0.02074 Eigenvalues --- 0.02075 0.02116 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02196 0.02210 0.02216 0.02248 Eigenvalues --- 0.02328 0.02431 0.02460 0.02498 0.02529 Eigenvalues --- 0.02621 0.04244 0.04546 0.04963 0.05502 Eigenvalues --- 0.05623 0.06305 0.06599 0.07117 0.07393 Eigenvalues --- 0.07617 0.08442 0.09358 0.11743 0.12666 Eigenvalues --- 0.15020 0.15691 0.15814 0.15926 0.15976 Eigenvalues --- 0.16001 0.16005 0.16007 0.16042 0.16141 Eigenvalues --- 0.16204 0.16418 0.18851 0.21093 0.22040 Eigenvalues --- 0.22672 0.23008 0.23138 0.23695 0.23730 Eigenvalues --- 0.23873 0.24218 0.24605 0.24790 0.24996 Eigenvalues --- 0.25062 0.25240 0.25820 0.25896 0.26446 Eigenvalues --- 0.27650 0.28731 0.32155 0.33430 0.34354 Eigenvalues --- 0.34419 0.34886 0.34983 0.35239 0.35328 Eigenvalues --- 0.35364 0.35389 0.35448 0.35556 0.35818 Eigenvalues --- 0.35867 0.35997 0.36487 0.37116 0.40309 Eigenvalues --- 0.40433 0.40865 0.41327 0.41891 0.42499 Eigenvalues --- 0.43233 0.44514 0.44982 0.45754 0.45998 Eigenvalues --- 0.46531 0.46623 0.46811 0.47315 0.48614 Eigenvalues --- 0.49463 0.50696 0.51675 0.52436 0.52537 Eigenvalues --- 0.53870 0.54489 0.55082 0.56565 0.57494 Eigenvalues --- 0.60196 0.66304 1.27054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.55974408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.37835145D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70169 0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08195 0.00000 0.00000 0.00001 0.00001 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76280 D7 1.30571 -0.00000 0.00000 0.00001 0.00001 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10503 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03760 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33329 -0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41229 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00874 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D30 1.14721 -0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00001 0.00001 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00001 0.00001 2.00224 D42 -1.08150 -0.00000 0.00000 0.00001 0.00001 -1.08150 D43 -2.17861 -0.00000 0.00000 0.00001 0.00001 -2.17860 D44 1.02084 -0.00000 0.00000 0.00001 0.00001 1.02085 D45 0.09630 -0.00000 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0.06220 D82 -3.07870 -0.00000 0.00000 -0.00009 -0.00009 -3.07879 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00001 0.00001 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.639068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199687 5.353759 7.722907 2 9 0 -0.353528 7.414102 1.484390 3 9 0 2.963308 10.151449 4.811896 4 8 0 2.740283 5.924217 5.048018 5 1 0 1.794839 5.733454 4.986844 6 7 0 5.151500 6.093414 1.618916 7 7 0 4.904627 8.153385 2.518815 8 7 0 4.749090 7.200262 3.462762 9 7 0 1.888320 7.724063 8.746887 10 7 0 -0.113427 9.155274 15.937381 11 6 0 5.144334 7.439333 1.434984 12 6 0 4.894514 5.982193 2.908577 13 6 0 4.423726 7.547769 4.821982 14 6 0 2.926515 7.315733 5.137600 15 6 0 2.019884 8.094267 4.129288 16 6 0 1.196832 7.390913 3.244519 17 6 0 0.432048 8.102543 2.332745 18 6 0 0.409432 9.498733 2.320019 19 6 0 1.253612 10.187260 3.171579 20 6 0 2.052425 9.486094 4.033088 21 6 0 2.575596 7.839577 6.472956 22 6 0 2.212814 7.118830 7.595199 23 6 0 1.762093 5.501670 9.342434 24 6 0 1.641638 6.846399 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062474 6.428580 12.129245 27 6 0 0.707151 6.896656 13.383985 28 6 0 0.552432 8.273068 13.593221 29 6 0 0.757221 9.172982 12.538531 30 6 0 1.111778 8.694500 11.288487 31 6 0 0.185235 8.759841 14.886353 32 1 0 5.327068 7.908269 0.477482 33 1 0 4.806020 5.068108 3.477516 34 1 0 1.175387 6.308198 3.204913 35 1 0 -0.315161 9.996465 1.675677 36 1 0 2.591976 8.917314 6.599778 37 1 0 1.604540 4.619033 9.947620 38 1 0 1.182036 5.359788 11.989185 39 1 0 0.550207 6.202916 14.202486 40 1 0 0.637078 10.238040 12.704114 41 1 0 1.271665 9.382214 10.465771 42 1 0 4.678253 8.595892 4.964094 43 1 0 5.011953 6.930231 5.505231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048618 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439284 4.573249 0.966435 0.000000 6 N 6.820483 5.662830 5.608115 4.195394 4.768614 7 N 6.499013 5.409692 3.608213 4.006300 4.649517 8 N 5.296967 5.476896 3.703875 2.859481 3.633448 9 N 2.600736 7.606959 4.746784 4.200824 4.255489 10 N 9.342355 14.559474 11.585987 11.711602 11.630331 11 C 7.249726 5.498142 4.849328 4.596634 5.171542 12 C 5.552909 5.623222 4.973417 3.036656 3.740194 13 C 4.263261 5.829197 2.985309 2.349679 3.198431 14 C 3.325872 4.910631 2.854598 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521801 16 C 5.021122 2.345679 3.632860 2.790348 2.477999 17 C 6.303507 1.345655 4.092857 4.176812 3.809727 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693300 22 C 1.769733 6.634402 4.184113 2.862422 2.982866 23 C 1.684113 8.359552 6.602207 4.424638 4.361877 24 C 2.559647 8.498657 6.067835 4.892954 4.870499 25 C 3.989778 9.719729 7.073190 6.352115 6.306128 26 C 4.675929 10.783749 8.427130 7.294738 7.213422 27 C 6.054420 11.957974 9.442702 8.635254 8.546817 28 C 6.759912 12.173018 9.297973 9.128214 9.058860 29 C 6.313272 11.248175 8.094758 8.402071 8.362714 30 C 5.005742 9.995342 6.891814 7.019256 6.996075 31 C 8.183787 13.480130 10.542720 10.552814 10.476170 32 H 8.294709 5.790270 5.422763 5.614064 6.127055 33 H 4.989781 6.008092 5.569248 2.732521 3.433361 34 H 4.729948 2.553586 4.533171 2.448137 1.972138 35 H 8.027961 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657041 37 H 2.417307 9.125388 7.670042 5.196106 5.087971 38 H 4.385975 10.813366 8.811721 7.136282 7.039029 39 H 6.739941 12.807563 10.468866 9.416921 9.311153 40 H 7.149152 11.611982 8.228363 9.035948 9.010437 41 H 4.961147 9.337019 5.951444 6.592923 6.603469 42 H 4.926029 6.230874 2.320336 3.301608 4.063021 43 H 3.913079 6.722327 3.879936 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031613 0.000000 10 N 15.559977 14.361148 13.530790 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009159 15.521212 12 C 1.319711 2.205922 1.346091 6.793908 14.314247 13 C 3.592274 2.429529 1.440174 4.675922 12.112883 14 C 4.338867 3.387127 2.477942 3.777768 11.369276 15 C 4.484685 3.304370 2.948231 4.634283 12.046071 16 C 4.468275 3.854316 3.564058 5.555646 12.881712 17 C 5.178743 4.476737 4.552790 6.588262 13.656204 18 C 5.880047 4.696410 5.041970 6.829436 13.631724 19 C 5.862070 4.229972 4.607094 6.128152 12.880198 20 C 5.190642 3.493450 3.580824 5.035035 12.104237 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738199 5.838308 4.849368 1.340891 8.896657 23 C 8.455234 7.966737 6.810133 2.304266 7.769152 24 C 8.866284 8.018658 7.000691 1.337840 6.855098 25 C 10.289016 9.327626 8.364669 2.436104 5.384586 26 C 11.282707 10.492733 9.449580 3.714922 4.829027 27 C 12.602154 11.715378 10.717281 4.856175 3.506357 28 C 13.011007 11.899512 11.017670 5.056971 2.591668 29 C 12.166816 10.891981 10.109215 4.213705 3.508636 30 C 10.797481 9.570039 8.758125 2.829221 4.829665 31 C 14.415218 13.251281 12.399980 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005504 34 H 4.286140 4.216951 3.692373 5.764237 13.110402 35 H 6.717247 5.599465 6.054672 7.747331 14.287915 36 H 6.271727 4.752494 4.176396 2.555202 9.724540 37 H 9.171807 8.863936 7.655346 3.341183 7.707538 38 H 11.128222 10.552240 9.423964 4.074448 5.627806 39 H 13.398885 12.620359 11.574411 5.819621 3.488078 40 H 12.666474 11.238242 10.561218 4.852353 3.491369 41 H 10.204713 8.823975 8.117607 2.466635 5.648761 42 H 4.204352 2.495285 2.051049 4.780516 11.986915 43 H 3.977837 3.228979 2.076944 4.571169 11.834276 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258818 1.547610 0.000000 15 C 4.177367 3.770211 2.560652 1.563582 0.000000 16 C 4.342756 3.971171 3.595252 2.565387 1.398191 17 C 4.842671 4.974040 4.736830 3.835185 2.397677 18 C 5.238675 5.729609 5.116701 4.363480 2.799917 19 C 5.069969 5.568476 4.443013 3.861284 2.425902 20 C 4.527612 4.649658 3.162676 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829699 5.517961 3.572514 2.566697 3.605723 23 C 8.816001 7.171993 5.630746 4.725180 5.827942 24 C 9.020059 7.602984 5.681669 4.787967 5.746605 25 C 10.384108 9.028340 7.001465 6.157608 7.021806 26 C 11.491319 9.995225 8.120757 7.290047 8.227421 27 C 12.757810 11.318322 9.356536 8.550091 9.423744 28 C 13.023187 11.758546 9.614968 8.834607 9.578696 29 C 12.064039 10.956018 8.696534 7.932779 8.571657 30 C 10.720469 9.585854 7.355248 6.559548 7.241482 31 C 14.397074 13.166615 10.987515 10.229284 10.932675 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367527 4.164733 34 H 4.490507 3.745130 3.834469 2.795864 2.181212 35 H 6.033485 6.691423 6.192930 5.447908 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641017 7.888616 6.541978 5.670635 6.789901 38 H 11.463658 9.829920 8.164840 7.335744 8.364051 39 H 13.625118 12.102649 10.237511 9.437020 10.354056 40 H 12.455578 11.497415 9.149004 8.428139 8.946260 41 H 10.016360 9.044134 6.719601 5.949645 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766800 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669614 4.969100 4.261261 2.989595 22 C 4.476010 5.642007 6.061655 5.468432 4.279988 23 C 6.408848 7.594031 8.192712 7.764841 6.644478 24 C 6.519509 7.596136 7.962526 7.366980 6.288563 25 C 7.823645 8.809532 9.055681 8.400698 7.402339 26 C 8.937701 9.958463 10.299185 9.716172 8.710692 27 C 10.163309 11.120240 11.369731 10.743366 9.795622 28 C 10.406204 11.262410 11.340538 10.619153 9.752823 29 C 9.473525 10.266919 10.229617 9.434773 8.609190 30 C 8.149355 9.000986 9.031805 8.254250 7.358821 31 C 11.765611 12.573227 12.590035 11.849679 11.036630 32 H 4.998299 5.238412 5.487045 5.389341 5.084796 33 H 4.298366 5.445175 6.348246 6.238503 5.235413 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683751 37 H 7.265061 8.455525 9.133458 8.777416 7.672716 38 H 8.977464 10.066380 10.546115 10.052849 9.004635 39 H 11.041128 12.021368 12.331879 11.749497 10.791319 40 H 9.894615 10.590924 10.412869 9.552587 8.817898 41 H 7.491153 8.275786 8.192088 7.338506 6.480724 42 H 4.065612 5.019726 5.101871 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809206 9.853332 10.012248 11.356745 33 H 4.650645 5.280672 6.621989 7.226288 8.671590 34 H 3.871152 4.583448 6.218029 6.559854 7.927873 35 H 6.001877 7.050687 9.126737 8.863393 9.893394 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206460 4.843949 2.713279 2.746495 2.167053 39 H 8.156377 6.874547 5.057718 4.652331 3.404218 40 H 6.952539 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103119 5.912490 7.107370 43 H 2.774751 3.498388 5.227476 5.401942 6.716474 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495592 13.745719 13.962551 12.959625 11.630333 33 H 9.524570 10.875773 11.432072 10.739868 9.370668 34 H 8.925858 10.206813 10.590833 9.772322 8.428680 35 H 11.131251 12.154768 12.072724 10.946676 9.804967 36 H 6.253654 7.325373 7.313210 6.220971 4.921852 37 H 2.885790 4.219180 5.267762 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313272 9.463171 9.570185 8.548662 7.261364 43 H 7.728363 8.978152 9.333066 8.520562 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850763 4.163917 0.000000 34 H 11.976936 5.218770 3.846249 0.000000 35 H 13.277861 6.134409 7.332245 4.261878 0.000000 36 H 8.630442 6.780959 5.428343 4.509913 5.819173 37 H 6.599379 10.693914 7.232800 6.964306 10.051222 38 H 4.576850 12.497813 9.255639 8.835324 11.406525 39 H 2.671842 14.632237 11.594168 11.015832 13.117195 40 H 2.674210 13.300916 11.368307 10.294089 11.072106 41 H 4.594478 10.880474 8.940855 7.885360 8.953272 42 H 10.893361 4.585136 3.830340 4.538538 6.140804 43 H 10.707480 5.131678 2.760714 4.516374 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609813 2.212513 0.000000 39 H 8.326941 4.660922 2.451281 0.000000 40 H 6.544377 6.333047 4.960388 4.305216 0.000000 41 H 4.111600 4.802831 4.302178 4.958979 2.478975 42 H 2.670454 7.078040 8.488097 10.397835 8.884574 43 H 3.317050 6.056973 7.692608 9.801959 9.050141 41 42 43 41 H 0.000000 42 H 6.518558 0.000000 43 H 6.678992 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963696020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000086 -0.000050 0.000029 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1881 1855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1734 548. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000679 0.000000137 0.000000302 2 9 -0.000001442 -0.000001364 0.000000682 3 9 -0.000001232 -0.000000132 -0.000000623 4 8 -0.000000014 -0.000000173 0.000000052 5 1 -0.000000111 -0.000000327 0.000000389 6 7 -0.000001076 -0.000000023 -0.000000666 7 7 -0.000001428 0.000000018 -0.000000888 8 7 -0.000000775 0.000000108 -0.000000667 9 7 0.000000474 0.000000146 -0.000000003 10 7 0.000002116 0.000000673 0.000000401 11 6 -0.000001424 0.000000091 -0.000000790 12 6 -0.000000745 0.000000176 -0.000000435 13 6 -0.000000599 0.000000222 -0.000000534 14 6 -0.000000518 0.000000126 -0.000000222 15 6 -0.000000767 -0.000000608 0.000000116 16 6 -0.000000993 -0.000000663 0.000000233 17 6 -0.000001402 -0.000001013 0.000000427 18 6 -0.000001713 -0.000001193 0.000000166 19 6 -0.000001677 -0.000000631 -0.000000079 20 6 -0.000001231 -0.000000355 -0.000000186 21 6 -0.000000181 -0.000000041 -0.000000202 22 6 0.000000377 0.000000195 0.000000117 23 6 0.000001231 0.000000250 0.000000362 24 6 0.000000848 0.000000253 0.000000347 25 6 0.000001240 0.000000373 0.000000251 26 6 0.000001746 0.000000457 0.000000411 27 6 0.000001964 0.000000649 0.000000519 28 6 0.000001689 0.000000492 0.000000304 29 6 0.000001118 0.000000389 0.000000250 30 6 0.000000941 0.000000274 0.000000105 31 6 0.000001877 0.000000619 0.000000393 32 1 -0.000001835 -0.000000115 -0.000000946 33 1 -0.000000333 0.000000172 -0.000000370 34 1 -0.000000722 -0.000000766 0.000000456 35 1 -0.000002067 -0.000001318 0.000000351 36 1 -0.000000425 0.000000062 -0.000000291 37 1 0.000001577 0.000000276 0.000000585 38 1 0.000001979 0.000000428 0.000000541 39 1 0.000002354 0.000000599 0.000000642 40 1 0.000000931 0.000000412 0.000000053 41 1 0.000000526 0.000000276 -0.000000024 42 1 -0.000000745 0.000000362 -0.000000830 43 1 -0.000000213 0.000000489 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000035 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 DE= -1.09D-11 DEPred=-1.64D-11 R= 6.66D-01 Trust test= 6.66D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00253 0.00423 0.00445 0.00658 Eigenvalues --- 0.01180 0.01510 0.01541 0.01711 0.01793 Eigenvalues --- 0.01810 0.01844 0.01947 0.02058 0.02074 Eigenvalues --- 0.02075 0.02111 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02194 0.02210 0.02216 0.02247 Eigenvalues --- 0.02321 0.02432 0.02458 0.02502 0.02530 Eigenvalues --- 0.02633 0.04247 0.04575 0.04961 0.05503 Eigenvalues --- 0.05634 0.06359 0.06609 0.07084 0.07394 Eigenvalues --- 0.07623 0.08441 0.09373 0.11667 0.12666 Eigenvalues --- 0.14984 0.15709 0.15814 0.15921 0.15979 Eigenvalues --- 0.15999 0.16003 0.16007 0.16045 0.16142 Eigenvalues --- 0.16211 0.16440 0.18835 0.21173 0.22039 Eigenvalues --- 0.22669 0.23003 0.23126 0.23688 0.23784 Eigenvalues --- 0.23879 0.24226 0.24595 0.24781 0.25009 Eigenvalues --- 0.25073 0.25234 0.25828 0.25925 0.26429 Eigenvalues --- 0.27630 0.28728 0.32124 0.33388 0.34358 Eigenvalues --- 0.34405 0.34894 0.34983 0.35240 0.35330 Eigenvalues --- 0.35367 0.35391 0.35448 0.35555 0.35817 Eigenvalues --- 0.35872 0.35989 0.36580 0.37153 0.40310 Eigenvalues --- 0.40505 0.40937 0.41326 0.41909 0.42495 Eigenvalues --- 0.43211 0.44497 0.44995 0.45750 0.46118 Eigenvalues --- 0.46529 0.46619 0.46830 0.47268 0.48666 Eigenvalues --- 0.49483 0.50670 0.51709 0.52442 0.52601 Eigenvalues --- 0.53866 0.54467 0.55068 0.56583 0.57420 Eigenvalues --- 0.60179 0.66215 1.27054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.09800599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48109 0.51891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 -0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 1.95486 A23 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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=-1.539118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199666 5.353761 7.722902 2 9 0 -0.353513 7.414126 1.484366 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740263 5.924220 5.048014 5 1 0 1.794817 5.733463 4.986839 6 7 0 5.151503 6.093398 1.618928 7 7 0 4.904632 8.153371 2.518823 8 7 0 4.749087 7.200250 3.462771 9 7 0 1.888310 7.724066 8.746886 10 7 0 -0.113409 9.155266 15.937391 11 6 0 5.144342 7.439317 1.434994 12 6 0 4.894511 5.982180 2.908588 13 6 0 4.423718 7.547760 4.821988 14 6 0 2.926503 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129282 16 6 0 1.196834 7.390926 3.244505 17 6 0 0.432060 8.102562 2.332728 18 6 0 0.409450 9.498752 2.320005 19 6 0 1.253628 10.187273 3.171572 20 6 0 2.052432 9.486101 4.033085 21 6 0 2.575582 7.839579 6.472954 22 6 0 2.212799 7.118832 7.595197 23 6 0 1.762079 5.501672 9.342432 24 6 0 1.641630 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062529 6.428582 12.129258 27 6 0 0.707211 6.896656 13.384000 28 6 0 0.552441 8.273064 13.593226 29 6 0 0.757173 9.172976 12.538523 30 6 0 1.111726 8.694496 11.288477 31 6 0 0.185248 8.759834 14.886361 32 1 0 5.327081 7.908251 0.477492 33 1 0 4.806011 5.068096 3.477528 34 1 0 1.175384 6.308212 3.204898 35 1 0 -0.315136 9.996488 1.675660 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604522 4.619035 9.947617 38 1 0 1.182135 5.359794 11.989206 39 1 0 0.550311 6.202918 14.202511 40 1 0 0.636990 10.238030 12.704099 41 1 0 1.271571 9.382209 10.465752 42 1 0 4.678252 8.595881 4.964102 43 1 0 5.011937 6.930218 5.505241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662829 5.608121 4.195394 4.768618 7 N 6.499007 5.409683 3.608217 4.006297 4.649516 8 N 5.296960 5.476893 3.703879 2.859480 3.633450 9 N 2.600736 7.606973 4.746783 4.200824 4.255489 10 N 9.342354 14.559504 11.585990 11.711602 11.630332 11 C 7.249720 5.498134 4.849334 4.596632 5.171543 12 C 5.552901 5.623223 4.973422 3.036657 3.740199 13 C 4.263254 5.829195 2.985312 2.349679 3.198432 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521802 16 C 5.021130 2.345679 3.632859 2.790348 2.478002 17 C 6.303516 1.345655 4.092857 4.176811 3.809730 18 C 7.041102 2.371933 3.627365 5.064781 4.817535 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873010 2.392943 2.693298 22 C 1.769733 6.634411 4.184112 2.862421 2.982865 23 C 1.684113 8.359570 6.602207 4.424637 4.361878 24 C 2.559647 8.498676 6.067835 4.892953 4.870500 25 C 3.989777 9.719752 7.073191 6.352115 6.306129 26 C 4.675928 10.783794 8.427128 7.294737 7.213431 27 C 6.054418 11.958019 9.442701 8.635253 8.546825 28 C 6.759910 12.173045 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402070 8.362708 30 C 5.005742 9.995343 6.891818 7.019255 6.996068 31 C 8.183786 13.480158 10.542724 10.552813 10.476171 32 H 8.294703 5.790260 5.422769 5.614061 6.127055 33 H 4.989773 6.008098 5.569253 2.732525 3.433369 34 H 4.729957 2.553587 4.533170 2.448136 1.972143 35 H 8.027969 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417307 9.125407 7.670041 5.196106 5.087973 38 H 4.385973 10.813426 8.811715 7.136280 7.039045 39 H 6.739939 12.807621 10.468863 9.416920 9.311165 40 H 7.149151 11.611974 8.228371 9.035948 9.010426 41 H 4.961147 9.336999 5.951452 6.592923 6.603455 42 H 4.926023 6.230872 2.320339 3.301608 4.063022 43 H 3.913068 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031609 0.000000 10 N 15.559971 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675916 12.112876 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634289 12.046081 16 C 4.468275 3.854309 3.564056 5.555656 12.881730 17 C 5.178744 4.476730 4.552789 6.588273 13.656228 18 C 5.880052 4.696407 5.041972 6.829447 13.631749 19 C 5.862077 4.229972 4.607097 6.128159 12.880216 20 C 5.190648 3.493451 3.580827 5.035040 12.104248 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455226 7.966729 6.810125 2.304266 7.769150 24 C 8.866278 8.018653 7.000684 1.337840 6.855097 25 C 10.289009 9.327621 8.364662 2.436105 5.384585 26 C 11.282690 10.492717 9.449561 3.714921 4.829027 27 C 12.602138 11.715364 10.717263 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166819 10.891988 10.109219 4.213707 3.508636 30 C 10.797485 9.570046 8.758131 2.829223 4.829665 31 C 14.415212 13.251278 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286136 4.216941 3.692368 5.764247 13.110419 35 H 6.717252 5.599463 6.054674 7.747343 14.287943 36 H 6.271730 4.752496 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707533 38 H 11.128195 10.552214 9.423934 4.074446 5.627806 39 H 13.398863 12.620339 11.574387 5.819620 3.488078 40 H 12.666484 11.238256 10.561231 4.852356 3.491369 41 H 10.204727 8.823993 8.117624 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977835 3.228980 2.076943 4.571160 11.834262 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971173 3.595250 2.565387 1.398191 17 C 4.842667 4.974043 4.736829 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815993 7.171984 5.630737 4.725180 5.827948 24 C 9.020054 7.602977 5.681661 4.787967 5.746612 25 C 10.384103 9.028331 7.001456 6.157608 7.021814 26 C 11.491304 9.995205 8.120735 7.290044 8.227435 27 C 12.757796 11.318304 9.356517 8.550089 9.423758 28 C 13.023183 11.758538 9.614960 8.834608 9.578705 29 C 12.064045 10.956021 8.696539 7.932782 8.571661 30 C 10.720475 9.585857 7.355254 6.559551 7.241484 31 C 14.397070 13.166607 10.987508 10.229285 10.932685 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834466 2.795863 2.181212 35 H 6.033485 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888607 6.541969 5.670634 6.789907 38 H 11.463633 9.829889 8.164806 7.335738 8.364067 39 H 13.625098 12.102624 10.237485 9.437017 10.354073 40 H 12.455590 11.497425 9.149018 8.428144 8.946260 41 H 10.016375 9.044148 6.719621 5.949650 6.509194 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969102 4.261262 2.989596 22 C 4.476018 5.642015 6.061661 5.468436 4.279991 23 C 6.408860 7.594045 8.192724 7.764849 6.644482 24 C 6.519521 7.596151 7.962540 7.366990 6.288568 25 C 7.823660 8.809551 9.055698 8.400710 7.402346 26 C 8.937728 9.958499 10.299219 9.716194 8.710704 27 C 10.163335 11.120276 11.369765 10.743390 9.795635 28 C 10.406221 11.262432 11.340559 10.619168 9.752832 29 C 9.473530 10.266924 10.229622 9.434778 8.609194 30 C 8.149357 9.000987 9.031806 8.254252 7.358824 31 C 11.765628 12.573250 12.590058 11.849695 11.036641 32 H 4.998292 5.238406 5.487043 5.389344 5.084799 33 H 4.298371 5.445181 6.348253 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265073 8.455540 9.133471 8.777425 7.672721 38 H 8.977500 10.066427 10.546159 10.052877 9.004649 39 H 11.041162 12.021413 12.331923 11.749526 10.791334 40 H 9.894611 10.590918 10.412863 9.552585 8.817900 41 H 7.491141 8.275769 8.192072 7.338495 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621979 7.226280 8.671581 34 H 3.871154 4.583455 6.218041 6.559867 7.927887 35 H 6.001879 7.050694 9.126751 8.863409 9.893413 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696265 3.896510 6.103110 5.912482 7.107361 43 H 2.774749 3.498380 5.227461 5.401928 6.716459 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495578 13.745707 13.962548 12.959632 11.630340 33 H 9.524548 10.875752 11.432062 10.739868 9.370670 34 H 8.925886 10.206840 10.590849 9.772325 8.428681 35 H 11.131291 12.154809 12.072749 10.946681 9.804967 36 H 6.253651 7.325371 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318580 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313248 9.463150 9.570178 8.548669 7.261374 43 H 7.728329 8.978120 9.333051 8.520566 7.195147 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976953 5.218760 3.846253 0.000000 35 H 13.277888 6.134408 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509915 5.819173 37 H 6.599375 10.693907 7.232789 6.964319 10.051237 38 H 4.576851 12.497791 9.255606 8.835362 11.406577 39 H 2.671842 14.632219 11.594140 11.015867 13.117248 40 H 2.674210 13.300930 11.368314 10.294084 11.072098 41 H 4.594478 10.880489 8.940868 7.885348 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140805 43 H 10.707466 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544385 6.333042 4.960388 4.305216 0.000000 41 H 4.111610 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078032 8.488061 10.397806 8.884593 43 H 3.317052 6.056958 7.692556 9.801917 9.050157 41 42 43 41 H 0.000000 42 H 6.518584 0.000000 43 H 6.679017 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961760666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000046 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3204 1143. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000773 0.000000116 0.000000289 2 9 -0.000001448 -0.000001359 0.000000719 3 9 -0.000001208 -0.000000090 -0.000000576 4 8 -0.000000093 -0.000000121 0.000000071 5 1 -0.000000083 -0.000000354 0.000000355 6 7 -0.000001091 0.000000035 -0.000000621 7 7 -0.000001344 0.000000065 -0.000000831 8 7 -0.000000855 0.000000182 -0.000000643 9 7 0.000000467 0.000000198 0.000000065 10 7 0.000002099 0.000000676 0.000000399 11 6 -0.000001467 -0.000000043 -0.000000802 12 6 -0.000000703 0.000000116 -0.000000544 13 6 -0.000000562 0.000000270 -0.000000628 14 6 -0.000000415 -0.000000046 -0.000000180 15 6 -0.000000896 -0.000000412 -0.000000037 16 6 -0.000000958 -0.000000747 0.000000300 17 6 -0.000001386 -0.000001047 0.000000401 18 6 -0.000001721 -0.000001034 0.000000232 19 6 -0.000001677 -0.000000783 -0.000000118 20 6 -0.000001258 -0.000000404 -0.000000231 21 6 -0.000000175 0.000000047 -0.000000168 22 6 0.000000301 0.000000090 0.000000065 23 6 0.000001186 0.000000234 0.000000405 24 6 0.000000956 0.000000248 0.000000250 25 6 0.000001207 0.000000358 0.000000283 26 6 0.000001713 0.000000444 0.000000458 27 6 0.000001947 0.000000502 0.000000485 28 6 0.000001671 0.000000513 0.000000346 29 6 0.000001173 0.000000441 0.000000144 30 6 0.000000944 0.000000336 0.000000128 31 6 0.000001892 0.000000627 0.000000435 32 1 -0.000001849 -0.000000106 -0.000000907 33 1 -0.000000326 0.000000169 -0.000000375 34 1 -0.000000703 -0.000000750 0.000000446 35 1 -0.000002025 -0.000001330 0.000000357 36 1 -0.000000411 0.000000070 -0.000000298 37 1 0.000001563 0.000000280 0.000000561 38 1 0.000001938 0.000000457 0.000000575 39 1 0.000002338 0.000000603 0.000000638 40 1 0.000000946 0.000000429 0.000000063 41 1 0.000000542 0.000000268 0.000000004 42 1 -0.000000784 0.000000352 -0.000000827 43 1 -0.000000221 0.000000502 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 DE= 8.64D-12 DEPred=-1.54D-11 R=-5.61D-01 Trust test=-5.61D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00261 0.00410 0.00444 0.00629 Eigenvalues --- 0.01167 0.01513 0.01551 0.01710 0.01799 Eigenvalues --- 0.01829 0.01856 0.01889 0.02050 0.02074 Eigenvalues --- 0.02075 0.02119 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02197 0.02210 0.02216 0.02254 Eigenvalues --- 0.02332 0.02431 0.02461 0.02498 0.02530 Eigenvalues --- 0.02623 0.04246 0.04544 0.04964 0.05499 Eigenvalues --- 0.05631 0.06301 0.06597 0.07119 0.07395 Eigenvalues --- 0.07618 0.08442 0.09358 0.11772 0.12668 Eigenvalues --- 0.15035 0.15697 0.15807 0.15930 0.15977 Eigenvalues --- 0.16000 0.16003 0.16007 0.16046 0.16143 Eigenvalues --- 0.16212 0.16417 0.18856 0.21073 0.22041 Eigenvalues --- 0.22673 0.23012 0.23150 0.23693 0.23751 Eigenvalues --- 0.23862 0.24221 0.24605 0.24787 0.24995 Eigenvalues --- 0.25062 0.25252 0.25828 0.25915 0.26434 Eigenvalues --- 0.27646 0.28739 0.32173 0.33473 0.34355 Eigenvalues --- 0.34420 0.34889 0.34985 0.35239 0.35329 Eigenvalues --- 0.35364 0.35389 0.35448 0.35557 0.35818 Eigenvalues --- 0.35868 0.36005 0.36513 0.37125 0.40335 Eigenvalues --- 0.40440 0.40847 0.41312 0.41907 0.42497 Eigenvalues --- 0.43225 0.44531 0.44981 0.45750 0.46008 Eigenvalues --- 0.46524 0.46623 0.46807 0.47317 0.48648 Eigenvalues --- 0.49454 0.50773 0.51672 0.52433 0.52555 Eigenvalues --- 0.53879 0.54473 0.55051 0.56559 0.57474 Eigenvalues --- 0.60219 0.66357 1.27049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.61625531D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71932 0.28068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 -0.00000 0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 -0.00000 0.00000 3.18251 R3 2.54292 -0.00000 -0.00000 0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 -0.00000 0.00000 -0.00000 1.82630 R6 2.65842 0.00000 -0.00000 0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 -0.00000 0.00000 -0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 -0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 -0.00000 0.00000 2.54374 R12 2.72153 -0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 -0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 -0.00000 0.00000 -0.00000 2.04414 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 -0.00000 0.00000 -0.00000 2.92456 R19 2.05585 0.00000 -0.00000 0.00000 -0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 -0.00000 0.00000 2.95474 R22 2.79062 0.00000 -0.00000 0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 -0.00000 0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 -0.00000 0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 0.00000 2.65231 R34 2.04416 -0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 0.00000 2.64866 R38 2.61829 0.00000 -0.00000 0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 -0.00000 0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 -0.00000 0.00000 2.64712 R41 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 -0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.899627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353517 7.414119 1.484371 3 9 0 2.963312 10.151450 4.811898 4 8 0 2.740268 5.924219 5.048015 5 1 0 1.794823 5.733461 4.986841 6 7 0 5.151503 6.093402 1.618926 7 7 0 4.904630 8.153375 2.518821 8 7 0 4.749088 7.200253 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937389 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894513 5.982184 2.908586 13 6 0 4.423720 7.547762 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432057 8.102557 2.332732 18 6 0 0.409444 9.498746 2.320008 19 6 0 1.253623 10.187269 3.171574 20 6 0 2.052430 9.486099 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062513 6.428582 12.129254 27 6 0 0.707194 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757187 9.172977 12.538526 30 6 0 1.111741 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327078 7.908255 0.477490 33 1 0 4.806015 5.068099 3.477525 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315144 9.996482 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947618 38 1 0 1.182107 5.359792 11.989200 39 1 0 0.550282 6.202918 14.202504 40 1 0 0.637016 10.238033 12.704104 41 1 0 1.271598 9.382210 10.465758 42 1 0 4.678252 8.595884 4.964101 43 1 0 5.011941 6.930221 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439287 4.573248 0.966435 0.000000 6 N 6.820478 5.662830 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559497 11.585990 11.711602 11.630332 11 C 7.249722 5.498136 4.849332 4.596633 5.171543 12 C 5.552903 5.623224 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184113 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783782 8.427129 7.294737 7.213428 27 C 6.054419 11.958007 9.442702 8.635253 8.546822 28 C 6.759911 12.173039 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480152 10.542723 10.552814 10.476170 32 H 8.294705 5.790262 5.422767 5.614061 6.127055 33 H 4.989776 6.008098 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196106 5.087973 38 H 4.385973 10.813409 8.811716 7.136280 7.039040 39 H 6.739939 12.807606 10.468864 9.416920 9.311161 40 H 7.149152 11.611978 8.228370 9.035948 9.010429 41 H 4.961147 9.337006 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722326 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521209 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468276 3.854310 3.564057 5.555653 12.881726 17 C 5.178745 4.476731 4.552790 6.588270 13.656223 18 C 5.880052 4.696407 5.041972 6.829444 13.631743 19 C 5.862076 4.229972 4.607097 6.128157 12.880211 20 C 5.190647 3.493450 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738197 5.838305 4.849365 1.340891 8.896657 23 C 8.455228 7.966731 6.810127 2.304266 7.769150 24 C 8.866280 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436105 5.384585 26 C 11.282695 10.492721 9.449565 3.714921 4.829027 27 C 12.602142 11.715367 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891985 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286137 4.216944 3.692370 5.764244 13.110415 35 H 6.717252 5.599464 6.054674 7.747340 14.287936 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171800 8.863930 7.655340 3.341183 7.707534 38 H 11.128202 10.552220 9.423942 4.074446 5.627806 39 H 13.398869 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238252 10.561227 4.852355 3.491369 41 H 10.204723 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974043 4.736830 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171987 5.630739 4.725180 5.827947 24 C 9.020055 7.602979 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491308 9.995210 8.120741 7.290045 8.227431 27 C 12.757799 11.318309 9.356521 8.550090 9.423754 28 C 13.023184 11.758540 9.614962 8.834608 9.578703 29 C 12.064043 10.956020 8.696537 7.932781 8.571661 30 C 10.720473 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490501 3.745131 3.834467 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947610 5.248010 2.896813 2.194298 2.666087 37 H 9.641011 7.888609 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164815 7.335739 8.364062 39 H 13.625103 12.102630 10.237491 9.437018 10.354068 40 H 12.455587 11.497422 9.149013 8.428143 8.946261 41 H 10.016371 9.044144 6.719615 5.949649 6.509196 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192721 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055694 8.400706 7.402344 26 C 8.937721 9.958490 10.299210 9.716187 8.710700 27 C 10.163329 11.120266 11.369756 10.743383 9.795632 28 C 10.406217 11.262427 11.340554 10.619164 9.752830 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149358 9.000988 9.031807 8.254252 7.358824 31 C 11.765624 12.573244 12.590053 11.849691 11.036638 32 H 4.998294 5.238407 5.487044 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238510 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265070 8.455536 9.133468 8.777422 7.672720 38 H 8.977490 10.066414 10.546147 10.052869 9.004645 39 H 11.041153 12.021401 12.331911 11.749518 10.791330 40 H 9.894614 10.590921 10.412866 9.552587 8.817900 41 H 7.491145 8.275775 8.192077 7.338499 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809204 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621982 7.226282 8.671583 34 H 3.871153 4.583453 6.218038 6.559863 7.927884 35 H 6.001878 7.050692 9.126747 8.863404 9.893408 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498382 5.227465 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495582 13.745710 13.962549 12.959630 11.630337 33 H 9.524554 10.875758 11.432064 10.739868 9.370669 34 H 8.925879 10.206833 10.590845 9.772325 8.428682 35 H 11.131280 12.154798 12.072743 10.946681 9.804968 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570179 8.548666 7.261370 43 H 7.728338 8.978128 9.333055 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218762 3.846253 0.000000 35 H 13.277881 6.134409 7.332252 4.261878 0.000000 36 H 8.630444 6.780960 5.428345 4.509914 5.819173 37 H 6.599376 10.693908 7.232792 6.964316 10.051233 38 H 4.576851 12.497796 9.255614 8.835352 11.406562 39 H 2.671842 14.632224 11.594147 11.015857 13.117233 40 H 2.674210 13.300926 11.368312 10.294087 11.072102 41 H 4.594478 10.880485 8.940864 7.885353 8.953258 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670456 7.078033 8.488070 10.397813 8.884587 43 H 3.317051 6.056962 7.692569 9.801928 9.050152 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962153174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000012 -0.000007 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1900 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000779 0.000000104 0.000000265 2 9 -0.000001446 -0.000001357 0.000000723 3 9 -0.000001234 -0.000000117 -0.000000596 4 8 -0.000000100 -0.000000118 0.000000062 5 1 -0.000000074 -0.000000349 0.000000359 6 7 -0.000001090 -0.000000009 -0.000000590 7 7 -0.000001343 0.000000101 -0.000000851 8 7 -0.000000852 0.000000137 -0.000000659 9 7 0.000000462 0.000000188 0.000000097 10 7 0.000002100 0.000000677 0.000000406 11 6 -0.000001470 -0.000000004 -0.000000795 12 6 -0.000000704 0.000000102 -0.000000544 13 6 -0.000000568 0.000000278 -0.000000603 14 6 -0.000000412 -0.000000093 -0.000000181 15 6 -0.000000891 -0.000000352 -0.000000032 16 6 -0.000000975 -0.000000761 0.000000279 17 6 -0.000001386 -0.000001042 0.000000395 18 6 -0.000001701 -0.000001004 0.000000250 19 6 -0.000001651 -0.000000885 -0.000000088 20 6 -0.000001258 -0.000000335 -0.000000241 21 6 -0.000000173 0.000000052 -0.000000161 22 6 0.000000305 0.000000101 0.000000044 23 6 0.000001175 0.000000257 0.000000434 24 6 0.000000955 0.000000251 0.000000267 25 6 0.000001210 0.000000340 0.000000279 26 6 0.000001732 0.000000463 0.000000423 27 6 0.000001966 0.000000458 0.000000477 28 6 0.000001682 0.000000520 0.000000304 29 6 0.000001163 0.000000466 0.000000117 30 6 0.000000930 0.000000308 0.000000131 31 6 0.000001875 0.000000647 0.000000488 32 1 -0.000001846 -0.000000105 -0.000000915 33 1 -0.000000325 0.000000190 -0.000000386 34 1 -0.000000702 -0.000000761 0.000000448 35 1 -0.000002032 -0.000001331 0.000000349 36 1 -0.000000413 0.000000077 -0.000000299 37 1 0.000001563 0.000000278 0.000000556 38 1 0.000001950 0.000000464 0.000000586 39 1 0.000002349 0.000000602 0.000000655 40 1 0.000000932 0.000000427 0.000000066 41 1 0.000000529 0.000000273 0.000000000 42 1 -0.000000782 0.000000357 -0.000000831 43 1 -0.000000226 0.000000504 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 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 0.000000018 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 48 DE= 0.00D+00 DEPred=-1.90D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00254 0.00422 0.00443 0.00652 Eigenvalues --- 0.01178 0.01512 0.01546 0.01711 0.01797 Eigenvalues --- 0.01820 0.01846 0.01941 0.02057 0.02074 Eigenvalues --- 0.02075 0.02110 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02194 0.02210 0.02216 0.02250 Eigenvalues --- 0.02322 0.02432 0.02458 0.02502 0.02529 Eigenvalues --- 0.02637 0.04251 0.04560 0.04967 0.05504 Eigenvalues --- 0.05637 0.06344 0.06603 0.07081 0.07397 Eigenvalues --- 0.07621 0.08441 0.09367 0.11646 0.12672 Eigenvalues --- 0.14997 0.15707 0.15825 0.15920 0.15979 Eigenvalues --- 0.15999 0.16006 0.16008 0.16045 0.16142 Eigenvalues --- 0.16204 0.16419 0.18859 0.21188 0.22040 Eigenvalues --- 0.22675 0.23007 0.23123 0.23697 0.23779 Eigenvalues --- 0.23876 0.24222 0.24604 0.24817 0.25017 Eigenvalues --- 0.25075 0.25241 0.25831 0.25927 0.26427 Eigenvalues --- 0.27646 0.28726 0.32117 0.33388 0.34355 Eigenvalues --- 0.34393 0.34891 0.34984 0.35241 0.35330 Eigenvalues --- 0.35367 0.35392 0.35448 0.35558 0.35819 Eigenvalues --- 0.35873 0.35993 0.36564 0.37154 0.40360 Eigenvalues --- 0.40516 0.41021 0.41313 0.41951 0.42498 Eigenvalues --- 0.43238 0.44545 0.45046 0.45734 0.46047 Eigenvalues --- 0.46537 0.46640 0.46839 0.47361 0.48634 Eigenvalues --- 0.49457 0.50723 0.51703 0.52452 0.52594 Eigenvalues --- 0.53859 0.54467 0.55124 0.56541 0.57393 Eigenvalues --- 0.60186 0.66199 1.27066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.26039001D-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= 7.45252142D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56710 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 0.00000 0.00000 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0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 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D82 -3.07876 0.00000 0.00000 0.00005 0.00005 -3.07870 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-5.144036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199649 5.353763 7.722899 2 9 0 -0.353498 7.414146 1.484340 3 9 0 2.963317 10.151452 4.811902 4 8 0 2.740242 5.924222 5.048012 5 1 0 1.794796 5.733471 4.986836 6 7 0 5.151501 6.093386 1.618938 7 7 0 4.904639 8.153361 2.518833 8 7 0 4.749083 7.200240 3.462779 9 7 0 1.888301 7.724067 8.746886 10 7 0 -0.113392 9.155259 15.937401 11 6 0 5.144351 7.439306 1.435005 12 6 0 4.894501 5.982169 2.908597 13 6 0 4.423708 7.547752 4.821995 14 6 0 2.926491 7.315735 5.137598 15 6 0 2.019882 8.094280 4.129275 16 6 0 1.196837 7.390937 3.244492 17 6 0 0.432072 8.102577 2.332709 18 6 0 0.409470 9.498767 2.319985 19 6 0 1.253645 10.187283 3.171560 20 6 0 2.052438 9.486107 4.033079 21 6 0 2.575569 7.839581 6.472953 22 6 0 2.212785 7.118834 7.595195 23 6 0 1.762068 5.501673 9.342431 24 6 0 1.641624 6.846402 9.726003 25 6 0 1.267528 7.319210 11.067519 26 6 0 1.062579 6.428584 12.129272 27 6 0 0.707265 6.896656 13.384016 28 6 0 0.552449 8.273060 13.593232 29 6 0 0.757132 9.172970 12.538518 30 6 0 1.111681 8.694492 11.288470 31 6 0 0.185261 8.759829 14.886369 32 1 0 5.327099 7.908238 0.477504 33 1 0 4.805991 5.068085 3.477535 34 1 0 1.175382 6.308222 3.204884 35 1 0 -0.315107 9.996508 1.675634 36 1 0 2.591954 8.917318 6.599775 37 1 0 1.604509 4.619037 9.947616 38 1 0 1.182225 5.359799 11.989227 39 1 0 0.550405 6.202920 14.202536 40 1 0 0.636913 10.238022 12.704087 41 1 0 1.271488 9.382203 10.465737 42 1 0 4.678248 8.595871 4.964110 43 1 0 5.011921 6.930206 5.505251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048642 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791796 4.439292 4.573248 0.966435 0.000000 6 N 6.820470 5.662820 5.608125 4.195395 4.768621 7 N 6.499002 5.409678 3.608222 4.006298 4.649520 8 N 5.296953 5.476888 3.703882 2.859480 3.633452 9 N 2.600737 7.606989 4.746784 4.200823 4.255490 10 N 9.342353 14.559536 11.585994 11.711601 11.630334 11 C 7.249715 5.498127 4.849338 4.596633 5.171547 12 C 5.552894 5.623215 4.973425 3.036657 3.740201 13 C 4.263247 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522929 3.618176 2.363896 2.464174 2.521804 16 C 5.021139 2.345679 3.632860 2.790348 2.478006 17 C 6.303527 1.345655 4.092858 4.176811 3.809734 18 C 7.041113 2.371933 3.627365 5.064781 4.817538 19 C 6.706156 3.622142 2.369595 4.889247 4.839888 20 C 5.541905 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800576 2.873010 2.392943 2.693297 22 C 1.769734 6.634423 4.184112 2.862420 2.982865 23 C 1.684113 8.359590 6.602207 4.424635 4.361880 24 C 2.559647 8.498697 6.067835 4.892952 4.870501 25 C 3.989777 9.719777 7.073192 6.352113 6.306131 26 C 4.675927 10.783838 8.427126 7.294736 7.213439 27 C 6.054417 11.958064 9.442701 8.635252 8.546832 28 C 6.759910 12.173074 9.297979 9.128213 9.058863 29 C 6.313271 11.248191 8.094769 8.402069 8.362703 30 C 5.005741 9.995349 6.891823 7.019254 6.996062 31 C 8.183785 13.480189 10.542727 10.552813 10.476172 32 H 8.294699 5.790252 5.422773 5.614062 6.127059 33 H 4.989764 6.008090 5.569255 2.732524 3.433369 34 H 4.729966 2.553587 4.533170 2.448135 1.972148 35 H 8.027982 2.589722 4.539631 6.106686 5.795622 36 H 3.756892 6.091214 2.203971 3.374697 3.657036 37 H 2.417308 9.125429 7.670041 5.196105 5.087976 38 H 4.385972 10.813484 8.811710 7.136278 7.039059 39 H 6.739938 12.807678 10.468862 9.416919 9.311177 40 H 7.149151 11.611972 8.228380 9.035947 9.010417 41 H 4.961147 9.336986 5.951460 6.592921 6.603442 42 H 4.926016 6.230869 2.320342 3.301608 4.063022 43 H 3.913056 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007199 6.933342 6.031605 0.000000 10 N 15.559966 14.361142 13.530778 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521206 12 C 1.319711 2.205922 1.346091 6.793899 14.314232 13 C 3.592274 2.429529 1.440174 4.675911 12.112869 14 C 4.338868 3.387126 2.477943 3.777768 11.369278 15 C 4.484686 3.304367 2.948230 4.634296 12.046093 16 C 4.468270 3.854306 3.564052 5.555667 12.881749 17 C 5.178737 4.476726 4.552785 6.588288 13.656255 18 C 5.880046 4.696403 5.041968 6.829462 13.631778 19 C 5.862074 4.229971 4.607095 6.128171 12.880239 20 C 5.190648 3.493452 3.580827 5.035047 12.104262 21 C 5.765941 4.599792 3.767502 2.378330 9.926595 22 C 6.738193 5.838303 4.849361 1.340891 8.896658 23 C 8.455218 7.966724 6.810117 2.304266 7.769148 24 C 8.866272 8.018648 7.000677 1.337840 6.855097 25 C 10.289003 9.327616 8.364655 2.436105 5.384585 26 C 11.282675 10.492703 9.449543 3.714920 4.829028 27 C 12.602124 11.715351 10.717248 4.856174 3.506357 28 C 13.010995 11.899505 11.017657 5.056972 2.591668 29 C 12.166822 10.891993 10.109223 4.213708 3.508636 30 C 10.797488 9.570052 8.758135 2.829225 4.829665 31 C 14.415206 13.251275 12.399968 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582797 14.005483 34 H 4.286128 4.216937 3.692362 5.764257 13.110436 35 H 6.717245 5.599458 6.054669 7.747361 14.287980 36 H 6.271731 4.752498 4.176399 2.555203 9.724545 37 H 9.171790 8.863923 7.655329 3.341183 7.707530 38 H 11.128172 10.552191 9.423907 4.074443 5.627807 39 H 13.398844 12.620321 11.574365 5.819620 3.488078 40 H 12.666492 11.238269 10.561242 4.852358 3.491369 41 H 10.204737 8.824008 8.117638 2.466642 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986902 43 H 3.977836 3.228980 2.076943 4.571150 11.834249 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258820 1.547610 0.000000 15 C 4.177366 3.770212 2.560651 1.563581 0.000000 16 C 4.342747 3.971168 3.595248 2.565386 1.398191 17 C 4.842661 4.974037 4.736827 3.835185 2.397678 18 C 5.238670 5.729609 5.116700 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669196 4.640265 2.495285 1.476731 2.422082 22 C 6.829694 5.517954 3.572505 2.566697 3.605733 23 C 8.815987 7.171975 5.630728 4.725179 5.827956 24 C 9.020049 7.602969 5.681653 4.787966 5.746620 25 C 10.384099 9.028324 7.001448 6.157608 7.021823 26 C 11.491291 9.995187 8.120716 7.290042 8.227449 27 C 12.757784 11.318288 9.356499 8.550088 9.423773 28 C 13.023179 11.758530 9.614953 8.834608 9.578716 29 C 12.064049 10.956022 8.696542 7.932784 8.571667 30 C 10.720480 9.585860 7.355260 6.559553 7.241489 31 C 14.397067 13.166600 10.987501 10.229286 10.932696 32 H 1.081713 3.131628 4.452041 5.275458 4.930287 33 H 3.147873 1.080312 2.846482 3.367530 4.164736 34 H 4.490493 3.745122 3.834463 2.795862 2.181211 35 H 6.033479 6.691422 6.192929 5.447907 3.884714 36 H 5.947613 5.248011 2.896815 2.194298 2.666088 37 H 9.641003 7.888597 6.541960 5.670634 6.789914 38 H 11.463612 9.829863 8.164777 7.335733 8.364084 39 H 13.625081 12.102602 10.237461 9.437015 10.354091 40 H 12.455601 11.497433 9.149029 8.428148 8.946263 41 H 10.016388 9.044160 6.719637 5.949655 6.509192 42 H 3.742924 3.332168 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539088 4.669621 4.969106 4.261265 2.989598 22 C 4.476026 5.642025 6.061672 5.468444 4.279996 23 C 6.408873 7.594062 8.192741 7.764861 6.644489 24 C 6.519536 7.596169 7.962559 7.367003 6.288577 25 C 7.823676 8.809572 9.055721 8.400726 7.402356 26 C 8.937755 9.958536 10.299256 9.716220 8.710718 27 C 10.163362 11.120313 11.369803 10.743417 9.795650 28 C 10.406239 11.262457 11.340586 10.619189 9.752845 29 C 9.473537 10.266934 10.229635 9.434790 8.609202 30 C 8.149362 9.000994 9.031815 8.254260 7.358830 31 C 11.765647 12.573276 12.590087 11.849718 11.036654 32 H 4.998289 5.238400 5.487038 5.389342 5.084799 33 H 4.298365 5.445175 6.348248 6.238507 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851468 4.839206 3.893140 2.683752 37 H 7.265087 8.455558 9.133489 8.777437 7.672728 38 H 8.977535 10.066474 10.546205 10.052908 9.004665 39 H 11.041195 12.021460 12.331970 11.749559 10.791352 40 H 9.894612 10.590918 10.412866 9.552591 8.817905 41 H 7.491134 8.275759 8.192064 7.338493 6.480722 42 H 4.065609 5.019723 5.101870 4.180159 2.924759 43 H 4.458494 5.693372 6.158406 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470768 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985515 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471146 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853320 10.012240 11.356738 33 H 4.650645 5.280664 6.621968 7.226271 8.671571 34 H 3.871157 4.583463 6.218055 6.559880 7.927902 35 H 6.001884 7.050706 9.126772 8.863431 9.893441 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206450 4.843943 2.713279 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952549 6.189788 5.916055 4.624014 3.405215 41 H 4.474666 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896505 6.103102 5.912474 7.107353 43 H 2.774747 3.498372 5.227446 5.401914 6.716445 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495567 13.745698 13.962546 12.959637 11.630345 33 H 9.524528 10.875734 11.432052 10.739867 9.370670 34 H 8.925913 10.206866 10.590865 9.772331 8.428684 35 H 11.131336 12.154857 12.072783 10.946697 9.804978 36 H 6.253649 7.325370 7.313214 6.220981 4.921862 37 H 2.885788 4.219175 5.267754 5.307460 4.318577 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313227 9.463131 9.570171 8.548675 7.261381 43 H 7.728298 8.978091 9.333038 8.520567 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850743 4.163917 0.000000 34 H 11.976970 5.218755 3.846245 0.000000 35 H 13.277924 6.134401 7.332247 4.261879 0.000000 36 H 8.630447 6.780963 5.428345 4.509916 5.819177 37 H 6.599371 10.693902 7.232778 6.964333 10.051259 38 H 4.576851 12.497772 9.255576 8.835398 11.406634 39 H 2.671842 14.632205 11.594115 11.015900 13.117306 40 H 2.674210 13.300942 11.368320 10.294082 11.072102 41 H 4.594478 10.880503 8.940877 7.885340 8.953243 42 H 10.893348 4.585137 3.830339 4.538533 6.140802 43 H 10.707452 5.131678 2.760712 4.516368 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609802 2.212517 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544392 6.333038 4.960388 4.305216 0.000000 41 H 4.111619 4.802823 4.302178 4.958979 2.478976 42 H 2.670459 7.078023 8.488028 10.397779 8.884609 43 H 3.317052 6.056944 7.692510 9.801879 9.050170 41 42 43 41 H 0.000000 42 H 6.518606 0.000000 43 H 6.679038 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167036 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959519455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000051 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2460 1693. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000791 0.000000162 0.000000376 2 9 -0.000001462 -0.000001378 0.000000687 3 9 -0.000001202 -0.000000102 -0.000000569 4 8 -0.000000048 -0.000000033 0.000000017 5 1 -0.000000137 -0.000000371 0.000000344 6 7 -0.000001046 0.000000050 -0.000000707 7 7 -0.000001336 0.000000026 -0.000000802 8 7 -0.000000831 0.000000174 -0.000000682 9 7 0.000000496 0.000000184 0.000000027 10 7 0.000002110 0.000000664 0.000000370 11 6 -0.000001502 -0.000000065 -0.000000808 12 6 -0.000000731 0.000000196 -0.000000458 13 6 -0.000000613 0.000000266 -0.000000605 14 6 -0.000000429 -0.000000077 -0.000000173 15 6 -0.000000851 -0.000000529 0.000000039 16 6 -0.000000937 -0.000000727 0.000000298 17 6 -0.000001348 -0.000000991 0.000000443 18 6 -0.000001741 -0.000001164 0.000000198 19 6 -0.000001743 -0.000000585 -0.000000171 20 6 -0.000001193 -0.000000471 -0.000000167 21 6 -0.000000183 0.000000078 -0.000000208 22 6 0.000000256 0.000000049 0.000000121 23 6 0.000001193 0.000000207 0.000000301 24 6 0.000000969 0.000000275 0.000000281 25 6 0.000001208 0.000000387 0.000000256 26 6 0.000001714 0.000000461 0.000000464 27 6 0.000001925 0.000000582 0.000000503 28 6 0.000001686 0.000000476 0.000000315 29 6 0.000001165 0.000000408 0.000000219 30 6 0.000000944 0.000000306 0.000000108 31 6 0.000001887 0.000000632 0.000000439 32 1 -0.000001845 -0.000000110 -0.000000921 33 1 -0.000000329 0.000000150 -0.000000369 34 1 -0.000000721 -0.000000750 0.000000445 35 1 -0.000002040 -0.000001319 0.000000365 36 1 -0.000000413 0.000000067 -0.000000283 37 1 0.000001559 0.000000271 0.000000553 38 1 0.000001920 0.000000442 0.000000580 39 1 0.000002337 0.000000607 0.000000628 40 1 0.000000952 0.000000424 0.000000062 41 1 0.000000550 0.000000274 0.000000005 42 1 -0.000000768 0.000000359 -0.000000832 43 1 -0.000000211 0.000000493 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000829 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 0.000000030 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 49 DE= 9.09D-13 DEPred=-5.14D-12 R=-1.77D-01 Trust test=-1.77D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00262 0.00402 0.00443 0.00631 Eigenvalues --- 0.01169 0.01511 0.01550 0.01710 0.01799 Eigenvalues --- 0.01828 0.01851 0.01896 0.02052 0.02074 Eigenvalues --- 0.02075 0.02118 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02197 0.02210 0.02216 0.02253 Eigenvalues --- 0.02334 0.02432 0.02461 0.02499 0.02529 Eigenvalues --- 0.02626 0.04250 0.04527 0.04969 0.05503 Eigenvalues --- 0.05633 0.06302 0.06595 0.07114 0.07400 Eigenvalues --- 0.07623 0.08442 0.09355 0.11734 0.12668 Eigenvalues --- 0.15024 0.15685 0.15814 0.15928 0.15975 Eigenvalues --- 0.16000 0.16006 0.16009 0.16042 0.16147 Eigenvalues --- 0.16204 0.16402 0.18838 0.21085 0.22041 Eigenvalues --- 0.22675 0.23009 0.23142 0.23698 0.23732 Eigenvalues --- 0.23866 0.24220 0.24619 0.24789 0.24991 Eigenvalues --- 0.25063 0.25252 0.25833 0.25925 0.26433 Eigenvalues --- 0.27655 0.28737 0.32178 0.33452 0.34349 Eigenvalues --- 0.34426 0.34886 0.34985 0.35242 0.35328 Eigenvalues --- 0.35364 0.35392 0.35447 0.35559 0.35819 Eigenvalues --- 0.35869 0.36007 0.36473 0.37119 0.40341 Eigenvalues --- 0.40483 0.40964 0.41271 0.41945 0.42499 Eigenvalues --- 0.43252 0.44523 0.44944 0.45764 0.45954 Eigenvalues --- 0.46529 0.46626 0.46815 0.47317 0.48644 Eigenvalues --- 0.49459 0.50769 0.51678 0.52439 0.52563 Eigenvalues --- 0.53893 0.54488 0.55059 0.56536 0.57421 Eigenvalues --- 0.60215 0.66308 1.27054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.45123162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.34721055D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56710 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08195 0.00000 0.00000 0.00001 0.00001 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76280 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 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0.09630 -0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00001 -0.00001 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00002 -0.00002 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22989 -0.00000 0.00000 -0.00002 -0.00002 2.22987 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10823 D52 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02806 D58 0.07395 0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00001 0.00001 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08992 -0.00000 0.00000 -0.00009 -0.00009 -3.09000 D80 0.05227 -0.00000 0.00000 -0.00008 -0.00008 0.05219 D81 0.06229 -0.00000 0.00000 -0.00009 -0.00009 0.06221 D82 -3.07870 -0.00000 0.00000 -0.00009 -0.00009 -3.07879 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00001 0.00001 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.520882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199686 5.353759 7.722906 2 9 0 -0.353528 7.414103 1.484389 3 9 0 2.963309 10.151449 4.811896 4 8 0 2.740283 5.924217 5.048018 5 1 0 1.794839 5.733455 4.986843 6 7 0 5.151500 6.093413 1.618916 7 7 0 4.904627 8.153385 2.518816 8 7 0 4.749090 7.200261 3.462762 9 7 0 1.888320 7.724063 8.746887 10 7 0 -0.113426 9.155273 15.937382 11 6 0 5.144334 7.439333 1.434984 12 6 0 4.894514 5.982193 2.908577 13 6 0 4.423725 7.547769 4.821982 14 6 0 2.926514 7.315733 5.137600 15 6 0 2.019884 8.094267 4.129288 16 6 0 1.196832 7.390913 3.244519 17 6 0 0.432048 8.102544 2.332745 18 6 0 0.409432 9.498734 2.320019 19 6 0 1.253613 10.187261 3.171579 20 6 0 2.052426 9.486094 4.033088 21 6 0 2.575595 7.839577 6.472956 22 6 0 2.212813 7.118830 7.595199 23 6 0 1.762092 5.501670 9.342434 24 6 0 1.641637 6.846399 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062475 6.428580 12.129245 27 6 0 0.707153 6.896656 13.383985 28 6 0 0.552432 8.273068 13.593221 29 6 0 0.757219 9.172981 12.538530 30 6 0 1.111776 8.694499 11.288486 31 6 0 0.185235 8.759840 14.886353 32 1 0 5.327068 7.908268 0.477482 33 1 0 4.806019 5.068107 3.477516 34 1 0 1.175387 6.308199 3.204912 35 1 0 -0.315160 9.996466 1.675677 36 1 0 2.591976 8.917315 6.599778 37 1 0 1.604539 4.619033 9.947620 38 1 0 1.182039 5.359788 11.989185 39 1 0 0.550210 6.202917 14.202487 40 1 0 0.637075 10.238039 12.704114 41 1 0 1.271663 9.382214 10.465771 42 1 0 4.678253 8.595891 4.964094 43 1 0 5.011953 6.930231 5.505231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048618 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439284 4.573249 0.966435 0.000000 6 N 6.820483 5.662830 5.608116 4.195394 4.768614 7 N 6.499013 5.409692 3.608213 4.006300 4.649517 8 N 5.296967 5.476896 3.703875 2.859481 3.633448 9 N 2.600736 7.606959 4.746784 4.200824 4.255489 10 N 9.342356 14.559475 11.585987 11.711602 11.630331 11 C 7.249726 5.498142 4.849328 4.596634 5.171542 12 C 5.552908 5.623222 4.973417 3.036656 3.740194 13 C 4.263261 5.829197 2.985309 2.349679 3.198431 14 C 3.325872 4.910631 2.854598 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521801 16 C 5.021123 2.345679 3.632860 2.790348 2.477999 17 C 6.303507 1.345655 4.092857 4.176812 3.809727 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693300 22 C 1.769733 6.634402 4.184113 2.862422 2.982866 23 C 1.684113 8.359552 6.602207 4.424638 4.361877 24 C 2.559647 8.498658 6.067835 4.892954 4.870499 25 C 3.989778 9.719730 7.073190 6.352115 6.306128 26 C 4.675929 10.783751 8.427130 7.294738 7.213422 27 C 6.054420 11.957975 9.442702 8.635254 8.546817 28 C 6.759912 12.173019 9.297973 9.128214 9.058860 29 C 6.313272 11.248175 8.094758 8.402071 8.362713 30 C 5.005742 9.995341 6.891814 7.019256 6.996075 31 C 8.183787 13.480130 10.542721 10.552814 10.476170 32 H 8.294709 5.790270 5.422763 5.614063 6.127055 33 H 4.989781 6.008093 5.569248 2.732521 3.433361 34 H 4.729949 2.553586 4.533171 2.448137 1.972138 35 H 8.027961 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657041 37 H 2.417307 9.125388 7.670042 5.196106 5.087971 38 H 4.385975 10.813367 8.811721 7.136281 7.039030 39 H 6.739941 12.807565 10.468866 9.416921 9.311153 40 H 7.149152 11.611982 8.228363 9.035948 9.010436 41 H 4.961147 9.337018 5.951444 6.592923 6.603469 42 H 4.926029 6.230874 2.320336 3.301608 4.063021 43 H 3.913079 6.722327 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031613 0.000000 10 N 15.559977 14.361148 13.530790 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009159 15.521212 12 C 1.319711 2.205922 1.346091 6.793908 14.314247 13 C 3.592274 2.429529 1.440174 4.675921 12.112883 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484685 3.304370 2.948231 4.634283 12.046071 16 C 4.468276 3.854316 3.564059 5.555646 12.881713 17 C 5.178743 4.476736 4.552790 6.588262 13.656205 18 C 5.880047 4.696410 5.041970 6.829436 13.631725 19 C 5.862071 4.229972 4.607094 6.128152 12.880199 20 C 5.190643 3.493450 3.580824 5.035035 12.104237 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738199 5.838308 4.849368 1.340891 8.896657 23 C 8.455234 7.966736 6.810133 2.304266 7.769152 24 C 8.866284 8.018658 7.000691 1.337840 6.855098 25 C 10.289015 9.327626 8.364669 2.436104 5.384586 26 C 11.282707 10.492733 9.449579 3.714922 4.829027 27 C 12.602153 11.715377 10.717280 4.856175 3.506357 28 C 13.011007 11.899512 11.017670 5.056971 2.591668 29 C 12.166816 10.891981 10.109215 4.213705 3.508636 30 C 10.797481 9.570039 8.758125 2.829221 4.829665 31 C 14.415218 13.251281 12.399980 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005504 34 H 4.286139 4.216951 3.692373 5.764237 13.110402 35 H 6.717248 5.599465 6.054673 7.747332 14.287915 36 H 6.271727 4.752494 4.176396 2.555202 9.724540 37 H 9.171806 8.863936 7.655346 3.341183 7.707538 38 H 11.128221 10.552239 9.423963 4.074448 5.627806 39 H 13.398885 12.620358 11.574410 5.819621 3.488078 40 H 12.666474 11.238242 10.561219 4.852353 3.491369 41 H 10.204714 8.823976 8.117607 2.466635 5.648761 42 H 4.204352 2.495285 2.051049 4.780516 11.986915 43 H 3.977837 3.228979 2.076944 4.571169 11.834276 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258818 1.547610 0.000000 15 C 4.177367 3.770211 2.560652 1.563582 0.000000 16 C 4.342756 3.971171 3.595252 2.565387 1.398191 17 C 4.842671 4.974040 4.736830 3.835185 2.397678 18 C 5.238675 5.729609 5.116701 4.363480 2.799917 19 C 5.069969 5.568477 4.443013 3.861284 2.425902 20 C 4.527613 4.649658 3.162676 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829699 5.517961 3.572514 2.566697 3.605724 23 C 8.816000 7.171993 5.630746 4.725180 5.827942 24 C 9.020059 7.602984 5.681669 4.787967 5.746606 25 C 10.384108 9.028339 7.001464 6.157608 7.021806 26 C 11.491319 9.995224 8.120756 7.290047 8.227421 27 C 12.757809 11.318322 9.356536 8.550091 9.423744 28 C 13.023187 11.758546 9.614968 8.834607 9.578696 29 C 12.064040 10.956018 8.696534 7.932779 8.571657 30 C 10.720470 9.585854 7.355248 6.559548 7.241482 31 C 14.397074 13.166615 10.987515 10.229284 10.932675 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367527 4.164733 34 H 4.490507 3.745130 3.834469 2.795864 2.181212 35 H 6.033485 6.691423 6.192931 5.447907 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641017 7.888616 6.541977 5.670635 6.789901 38 H 11.463658 9.829919 8.164839 7.335743 8.364051 39 H 13.625117 12.102648 10.237510 9.437020 10.354056 40 H 12.455578 11.497415 9.149004 8.428140 8.946260 41 H 10.016360 9.044135 6.719601 5.949645 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766800 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669614 4.969100 4.261261 2.989595 22 C 4.476011 5.642007 6.061655 5.468432 4.279988 23 C 6.408848 7.594031 8.192712 7.764842 6.644478 24 C 6.519509 7.596136 7.962526 7.366981 6.288563 25 C 7.823645 8.809533 9.055681 8.400698 7.402339 26 C 8.937701 9.958464 10.299186 9.716172 8.710692 27 C 10.163309 11.120241 11.369732 10.743367 9.795623 28 C 10.406205 11.262411 11.340538 10.619153 9.752823 29 C 9.473525 10.266919 10.229617 9.434773 8.609190 30 C 8.149355 9.000986 9.031805 8.254250 7.358821 31 C 11.765611 12.573227 12.590036 11.849679 11.036630 32 H 4.998299 5.238412 5.487045 5.389342 5.084796 33 H 4.298366 5.445175 6.348246 6.238503 5.235413 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683751 37 H 7.265061 8.455525 9.133458 8.777417 7.672716 38 H 8.977465 10.066381 10.546117 10.052850 9.004635 39 H 11.041129 12.021369 12.331880 11.749498 10.791319 40 H 9.894615 10.590924 10.412868 9.552587 8.817898 41 H 7.491152 8.275785 8.192087 7.338505 6.480724 42 H 4.065612 5.019726 5.101871 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809206 9.853331 10.012248 11.356745 33 H 4.650645 5.280672 6.621989 7.226288 8.671590 34 H 3.871152 4.583448 6.218029 6.559854 7.927873 35 H 6.001877 7.050687 9.126737 8.863393 9.893394 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206459 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874547 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103119 5.912490 7.107369 43 H 2.774751 3.498388 5.227476 5.401942 6.716473 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451556 3.715830 32 H 12.495591 13.745719 13.962551 12.959626 11.630333 33 H 9.524570 10.875773 11.432072 10.739868 9.370668 34 H 8.925859 10.206814 10.590833 9.772322 8.428680 35 H 11.131252 12.154769 12.072724 10.946676 9.804966 36 H 6.253653 7.325373 7.313210 6.220971 4.921852 37 H 2.885790 4.219179 5.267762 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313271 9.463171 9.570185 8.548662 7.261364 43 H 7.728362 8.978151 9.333066 8.520562 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850763 4.163917 0.000000 34 H 11.976937 5.218769 3.846249 0.000000 35 H 13.277861 6.134409 7.332245 4.261878 0.000000 36 H 8.630442 6.780959 5.428343 4.509913 5.819173 37 H 6.599379 10.693914 7.232799 6.964306 10.051222 38 H 4.576850 12.497813 9.255638 8.835325 11.406526 39 H 2.671842 14.632236 11.594167 11.015833 13.117196 40 H 2.674210 13.300917 11.368307 10.294088 11.072106 41 H 4.594478 10.880475 8.940856 7.885360 8.953271 42 H 10.893361 4.585136 3.830340 4.538538 6.140804 43 H 10.707480 5.131678 2.760714 4.516374 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609813 2.212513 0.000000 39 H 8.326941 4.660922 2.451281 0.000000 40 H 6.544377 6.333047 4.960388 4.305216 0.000000 41 H 4.111601 4.802831 4.302178 4.958979 2.478975 42 H 2.670454 7.078040 8.488096 10.397834 8.884575 43 H 3.317050 6.056973 7.692606 9.801958 9.050142 41 42 43 41 H 0.000000 42 H 6.518558 0.000000 43 H 6.678993 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963575727 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000084 -0.000048 0.000028 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3195 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2524 1381. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 0.000000143 0.000000293 2 9 -0.000001439 -0.000001360 0.000000691 3 9 -0.000001208 -0.000000115 -0.000000606 4 8 -0.000000011 -0.000000165 0.000000057 5 1 -0.000000121 -0.000000336 0.000000386 6 7 -0.000001080 0.000000015 -0.000000668 7 7 -0.000001427 0.000000017 -0.000000883 8 7 -0.000000778 0.000000128 -0.000000654 9 7 0.000000479 0.000000184 -0.000000021 10 7 0.000002114 0.000000672 0.000000397 11 6 -0.000001422 0.000000049 -0.000000796 12 6 -0.000000739 0.000000168 -0.000000454 13 6 -0.000000604 0.000000220 -0.000000551 14 6 -0.000000502 0.000000144 -0.000000244 15 6 -0.000000780 -0.000000618 0.000000105 16 6 -0.000000989 -0.000000669 0.000000243 17 6 -0.000001393 -0.000000997 0.000000424 18 6 -0.000001691 -0.000001139 0.000000193 19 6 -0.000001702 -0.000000728 -0.000000106 20 6 -0.000001266 -0.000000336 -0.000000213 21 6 -0.000000174 -0.000000036 -0.000000219 22 6 0.000000368 0.000000166 0.000000135 23 6 0.000001234 0.000000227 0.000000362 24 6 0.000000849 0.000000237 0.000000350 25 6 0.000001234 0.000000390 0.000000261 26 6 0.000001733 0.000000445 0.000000433 27 6 0.000001949 0.000000661 0.000000528 28 6 0.000001684 0.000000486 0.000000325 29 6 0.000001127 0.000000387 0.000000258 30 6 0.000000950 0.000000290 0.000000103 31 6 0.000001887 0.000000610 0.000000369 32 1 -0.000001837 -0.000000114 -0.000000937 33 1 -0.000000332 0.000000165 -0.000000364 34 1 -0.000000721 -0.000000759 0.000000456 35 1 -0.000002059 -0.000001328 0.000000362 36 1 -0.000000425 0.000000072 -0.000000290 37 1 0.000001573 0.000000268 0.000000594 38 1 0.000001974 0.000000421 0.000000536 39 1 0.000002349 0.000000601 0.000000632 40 1 0.000000937 0.000000414 0.000000053 41 1 0.000000533 0.000000276 -0.000000023 42 1 -0.000000747 0.000000362 -0.000000828 43 1 -0.000000209 0.000000485 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000028 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 DE= -4.73D-11 DEPred=-1.52D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00256 0.00414 0.00444 0.00657 Eigenvalues --- 0.01178 0.01514 0.01544 0.01711 0.01796 Eigenvalues --- 0.01815 0.01849 0.01935 0.02058 0.02074 Eigenvalues --- 0.02075 0.02113 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02196 0.02210 0.02216 0.02256 Eigenvalues --- 0.02326 0.02432 0.02459 0.02502 0.02529 Eigenvalues --- 0.02637 0.04254 0.04550 0.04965 0.05504 Eigenvalues --- 0.05643 0.06357 0.06603 0.07088 0.07401 Eigenvalues --- 0.07628 0.08441 0.09367 0.11644 0.12669 Eigenvalues --- 0.14993 0.15706 0.15812 0.15923 0.15979 Eigenvalues --- 0.15998 0.16005 0.16007 0.16046 0.16149 Eigenvalues --- 0.16209 0.16409 0.18832 0.21159 0.22040 Eigenvalues --- 0.22672 0.23002 0.23129 0.23690 0.23788 Eigenvalues --- 0.23872 0.24218 0.24609 0.24778 0.25001 Eigenvalues --- 0.25070 0.25248 0.25835 0.25955 0.26428 Eigenvalues --- 0.27638 0.28730 0.32153 0.33415 0.34354 Eigenvalues --- 0.34401 0.34889 0.34985 0.35241 0.35331 Eigenvalues --- 0.35367 0.35393 0.35448 0.35559 0.35820 Eigenvalues --- 0.35871 0.36000 0.36538 0.37135 0.40325 Eigenvalues --- 0.40540 0.40996 0.41307 0.41939 0.42496 Eigenvalues --- 0.43229 0.44513 0.44989 0.45758 0.46043 Eigenvalues --- 0.46541 0.46627 0.46832 0.47309 0.48673 Eigenvalues --- 0.49467 0.50749 0.51720 0.52438 0.52565 Eigenvalues --- 0.53883 0.54463 0.55093 0.56532 0.57364 Eigenvalues --- 0.60191 0.66220 1.27057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.96129942D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62010 0.37990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 0.00000 -0.00000 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 -0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 -0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 -0.00000 -0.00000 -0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 -0.00000 -0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 -0.00000 -0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D76 3.13585 -0.00000 -0.00000 0.00000 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-0.00380 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.849008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484372 3 9 0 2.963313 10.151450 4.811898 4 8 0 2.740268 5.924219 5.048015 5 1 0 1.794823 5.733461 4.986841 6 7 0 5.151504 6.093402 1.618925 7 7 0 4.904630 8.153375 2.518821 8 7 0 4.749089 7.200253 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937389 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894513 5.982183 2.908586 13 6 0 4.423720 7.547762 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244509 17 6 0 0.432056 8.102557 2.332733 18 6 0 0.409444 9.498747 2.320009 19 6 0 1.253623 10.187270 3.171574 20 6 0 2.052430 9.486099 4.033086 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062514 6.428582 12.129254 27 6 0 0.707195 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757187 9.172977 12.538525 30 6 0 1.111740 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908255 0.477490 33 1 0 4.806016 5.068099 3.477525 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315144 9.996482 1.675666 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182108 5.359792 11.989200 39 1 0 0.550283 6.202918 14.202504 40 1 0 0.637015 10.238033 12.704103 41 1 0 1.271597 9.382210 10.465757 42 1 0 4.678252 8.595884 4.964101 43 1 0 5.011941 6.930221 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439287 4.573249 0.966435 0.000000 6 N 6.820479 5.662831 5.608120 4.195394 4.768618 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559496 11.585990 11.711602 11.630332 11 C 7.249722 5.498137 4.849332 4.596632 5.171542 12 C 5.552904 5.623224 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041099 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634408 4.184113 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361877 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719745 7.073191 6.352115 6.306129 26 C 4.675928 10.783782 8.427128 7.294738 7.213428 27 C 6.054419 11.958007 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476170 32 H 8.294705 5.790262 5.422767 5.614061 6.127054 33 H 4.989776 6.008099 5.569252 2.732525 3.433368 34 H 4.729954 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196107 5.087973 38 H 4.385973 10.813409 8.811716 7.136280 7.039040 39 H 6.739939 12.807605 10.468864 9.416920 9.311162 40 H 7.149152 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881726 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880052 4.696408 5.041972 6.829443 13.631742 19 C 5.862077 4.229973 4.607097 6.128157 12.880210 20 C 5.190647 3.493450 3.580827 5.035038 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738197 5.838305 4.849365 1.340891 8.896657 23 C 8.455228 7.966731 6.810127 2.304266 7.769150 24 C 8.866280 8.018654 7.000686 1.337840 6.855097 25 C 10.289011 9.327622 8.364664 2.436105 5.384585 26 C 11.282695 10.492721 9.449566 3.714921 4.829027 27 C 12.602142 11.715367 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415214 13.251278 12.399975 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717253 5.599464 6.054675 7.747339 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724542 37 H 9.171800 8.863930 7.655340 3.341183 7.707534 38 H 11.128202 10.552220 9.423942 4.074446 5.627806 39 H 13.398869 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238252 10.561228 4.852355 3.491369 41 H 10.204723 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069972 5.568483 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171987 5.630740 4.725180 5.827946 24 C 9.020055 7.602979 5.681663 4.787967 5.746610 25 C 10.384104 9.028334 7.001458 6.157608 7.021811 26 C 11.491308 9.995210 8.120741 7.290045 8.227431 27 C 12.757799 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758540 9.614962 8.834608 9.578703 29 C 12.064043 10.956020 8.696537 7.932781 8.571660 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229285 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490501 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947610 5.248010 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164815 7.335739 8.364062 39 H 13.625103 12.102630 10.237491 9.437018 10.354068 40 H 12.455587 11.497422 9.149014 8.428143 8.946260 41 H 10.016371 9.044145 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969101 4.261261 2.989595 22 C 4.476016 5.642012 6.061659 5.468435 4.279990 23 C 6.408856 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596146 7.962535 7.366986 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958489 10.299209 9.716187 8.710700 27 C 10.163328 11.120266 11.369755 10.743383 9.795631 28 C 10.406216 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266923 10.229620 9.434776 8.609193 30 C 8.149357 9.000987 9.031805 8.254251 7.358823 31 C 11.765624 12.573243 12.590052 11.849691 11.036638 32 H 4.998294 5.238407 5.487044 5.389344 5.084798 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941332 4.851465 4.839202 3.893137 2.683751 37 H 7.265070 8.455535 9.133467 8.777422 7.672719 38 H 8.977490 10.066414 10.546146 10.052869 9.004645 39 H 11.041152 12.021401 12.331911 11.749517 10.791330 40 H 9.894613 10.590920 10.412865 9.552585 8.817900 41 H 7.491144 8.275773 8.192076 7.338498 6.480722 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809204 9.853326 10.012245 11.356741 33 H 4.650647 5.280671 6.621982 7.226282 8.671583 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227465 5.401932 6.716463 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745710 13.962549 12.959630 11.630338 33 H 9.524554 10.875758 11.432065 10.739868 9.370669 34 H 8.925878 10.206833 10.590845 9.772325 8.428681 35 H 11.131279 12.154797 12.072741 10.946679 9.804966 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570179 8.548667 7.261371 43 H 7.728338 8.978128 9.333055 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976949 5.218762 3.846254 0.000000 35 H 13.277880 6.134410 7.332253 4.261878 0.000000 36 H 8.630444 6.780960 5.428345 4.509914 5.819173 37 H 6.599376 10.693909 7.232792 6.964315 10.051232 38 H 4.576851 12.497796 9.255614 8.835352 11.406562 39 H 2.671842 14.632224 11.594147 11.015857 13.117232 40 H 2.674210 13.300926 11.368312 10.294086 11.072100 41 H 4.594478 10.880485 8.940865 7.885352 8.953256 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670456 7.078034 8.488070 10.397813 8.884588 43 H 3.317051 6.056962 7.692569 9.801928 9.050152 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679010 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962120293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000033 0.000019 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2714 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2700 242. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000776 0.000000116 0.000000271 2 9 -0.000001451 -0.000001362 0.000000715 3 9 -0.000001230 -0.000000108 -0.000000592 4 8 -0.000000109 -0.000000128 0.000000066 5 1 -0.000000064 -0.000000346 0.000000356 6 7 -0.000001091 0.000000003 -0.000000602 7 7 -0.000001344 0.000000082 -0.000000837 8 7 -0.000000853 0.000000160 -0.000000659 9 7 0.000000466 0.000000190 0.000000071 10 7 0.000002092 0.000000686 0.000000426 11 6 -0.000001469 -0.000000013 -0.000000796 12 6 -0.000000705 0.000000106 -0.000000536 13 6 -0.000000557 0.000000280 -0.000000614 14 6 -0.000000424 -0.000000076 -0.000000154 15 6 -0.000000894 -0.000000363 -0.000000041 16 6 -0.000000965 -0.000000751 0.000000292 17 6 -0.000001389 -0.000001062 0.000000399 18 6 -0.000001722 -0.000001033 0.000000228 19 6 -0.000001645 -0.000000796 -0.000000083 20 6 -0.000001248 -0.000000389 -0.000000228 21 6 -0.000000177 0.000000048 -0.000000156 22 6 0.000000312 0.000000107 0.000000035 23 6 0.000001185 0.000000241 0.000000420 24 6 0.000000956 0.000000252 0.000000257 25 6 0.000001207 0.000000346 0.000000281 26 6 0.000001715 0.000000441 0.000000463 27 6 0.000001949 0.000000535 0.000000492 28 6 0.000001665 0.000000537 0.000000364 29 6 0.000001160 0.000000420 0.000000178 30 6 0.000000934 0.000000346 0.000000145 31 6 0.000001916 0.000000593 0.000000347 32 1 -0.000001847 -0.000000105 -0.000000914 33 1 -0.000000325 0.000000183 -0.000000383 34 1 -0.000000703 -0.000000756 0.000000446 35 1 -0.000002034 -0.000001327 0.000000348 36 1 -0.000000411 0.000000061 -0.000000300 37 1 0.000001561 0.000000278 0.000000560 38 1 0.000001943 0.000000460 0.000000575 39 1 0.000002343 0.000000602 0.000000633 40 1 0.000000946 0.000000416 0.000000055 41 1 0.000000540 0.000000269 -0.000000004 42 1 -0.000000783 0.000000351 -0.000000830 43 1 -0.000000226 0.000000505 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000008 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 51 DE= 4.41D-11 DEPred=-5.85D-12 R=-7.54D+00 Trust test=-7.54D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00261 0.00406 0.00444 0.00634 Eigenvalues --- 0.01171 0.01513 0.01548 0.01711 0.01799 Eigenvalues --- 0.01829 0.01859 0.01907 0.02054 0.02074 Eigenvalues --- 0.02075 0.02117 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02196 0.02210 0.02216 0.02255 Eigenvalues --- 0.02331 0.02432 0.02460 0.02501 0.02529 Eigenvalues --- 0.02631 0.04251 0.04537 0.04967 0.05503 Eigenvalues --- 0.05642 0.06314 0.06597 0.07121 0.07402 Eigenvalues --- 0.07624 0.08442 0.09361 0.11697 0.12678 Eigenvalues --- 0.15047 0.15698 0.15821 0.15928 0.15979 Eigenvalues --- 0.15999 0.16005 0.16007 0.16046 0.16149 Eigenvalues --- 0.16210 0.16395 0.18860 0.21152 0.22041 Eigenvalues --- 0.22677 0.23010 0.23145 0.23695 0.23767 Eigenvalues --- 0.23867 0.24223 0.24614 0.24796 0.24998 Eigenvalues --- 0.25065 0.25260 0.25835 0.25947 0.26423 Eigenvalues --- 0.27658 0.28734 0.32179 0.33448 0.34349 Eigenvalues --- 0.34418 0.34888 0.34985 0.35242 0.35331 Eigenvalues --- 0.35366 0.35393 0.35448 0.35560 0.35821 Eigenvalues --- 0.35872 0.36007 0.36511 0.37109 0.40352 Eigenvalues --- 0.40512 0.40947 0.41337 0.41934 0.42499 Eigenvalues --- 0.43236 0.44521 0.44982 0.45758 0.46028 Eigenvalues --- 0.46551 0.46630 0.46829 0.47320 0.48673 Eigenvalues --- 0.49455 0.50782 0.51693 0.52442 0.52581 Eigenvalues --- 0.53894 0.54470 0.55075 0.56512 0.57405 Eigenvalues --- 0.60234 0.66307 1.27049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.53570678D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.78962027D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 -0.00000 0.00000 0.00000 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0.06222 D82 -3.07876 -0.00000 0.00000 -0.00002 -0.00002 -3.07877 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.504894D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199678 5.353760 7.722904 2 9 0 -0.353522 7.414111 1.484380 3 9 0 2.963310 10.151450 4.811896 4 8 0 2.740275 5.924219 5.048016 5 1 0 1.794831 5.733458 4.986842 6 7 0 5.151503 6.093407 1.618922 7 7 0 4.904628 8.153379 2.518818 8 7 0 4.749089 7.200257 3.462766 9 7 0 1.888316 7.724064 8.746886 10 7 0 -0.113419 9.155270 15.937385 11 6 0 5.144337 7.439327 1.434988 12 6 0 4.894515 5.982188 2.908582 13 6 0 4.423723 7.547766 4.821985 14 6 0 2.926510 7.315733 5.137599 15 6 0 2.019884 8.094270 4.129285 16 6 0 1.196833 7.390918 3.244513 17 6 0 0.432052 8.102550 2.332739 18 6 0 0.409438 9.498740 2.320014 19 6 0 1.253617 10.187265 3.171577 20 6 0 2.052427 9.486097 4.033087 21 6 0 2.575590 7.839578 6.472955 22 6 0 2.212808 7.118831 7.595198 23 6 0 1.762087 5.501671 9.342433 24 6 0 1.641634 6.846400 9.726003 25 6 0 1.267530 7.319211 11.067516 26 6 0 1.062494 6.428581 12.129249 27 6 0 0.707173 6.896656 13.383990 28 6 0 0.552436 8.273067 13.593223 29 6 0 0.757204 9.172979 12.538528 30 6 0 1.111760 8.694498 11.288484 31 6 0 0.185240 8.759838 14.886356 32 1 0 5.327072 7.908261 0.477486 33 1 0 4.806019 5.068103 3.477522 34 1 0 1.175386 6.308203 3.204907 35 1 0 -0.315153 9.996474 1.675671 36 1 0 2.591971 8.917315 6.599777 37 1 0 1.604533 4.619034 9.947618 38 1 0 1.182072 5.359790 11.989192 39 1 0 0.550245 6.202917 14.202495 40 1 0 0.637047 10.238036 12.704109 41 1 0 1.271631 9.382212 10.465765 42 1 0 4.678253 8.595888 4.964098 43 1 0 5.011947 6.930226 5.505235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048621 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791793 4.439286 4.573249 0.966435 0.000000 6 N 6.820480 5.662832 5.608118 4.195394 4.768616 7 N 6.499010 5.409688 3.608214 4.006298 4.649516 8 N 5.296964 5.476896 3.703876 2.859480 3.633449 9 N 2.600736 7.606964 4.746784 4.200824 4.255489 10 N 9.342355 14.559486 11.585989 11.711603 11.630331 11 C 7.249723 5.498139 4.849330 4.596633 5.171542 12 C 5.552906 5.623224 4.973419 3.036657 3.740197 13 C 4.263258 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021125 2.345679 3.632860 2.790348 2.478000 17 C 6.303510 1.345655 4.092857 4.176811 3.809728 18 C 7.041097 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634406 4.184113 2.862422 2.982865 23 C 1.684113 8.359559 6.602208 4.424638 4.361877 24 C 2.559647 8.498664 6.067836 4.892954 4.870499 25 C 3.989777 9.719738 7.073191 6.352115 6.306128 26 C 4.675928 10.783766 8.427130 7.294738 7.213424 27 C 6.054419 11.957991 9.442703 8.635254 8.546819 28 C 6.759911 12.173029 9.297975 9.128214 9.058860 29 C 6.313272 11.248179 8.094761 8.402071 8.362711 30 C 5.005742 9.995343 6.891816 7.019256 6.996072 31 C 8.183787 13.480141 10.542723 10.552814 10.476170 32 H 8.294706 5.790266 5.422765 5.614062 6.127054 33 H 4.989778 6.008098 5.569250 2.732523 3.433366 34 H 4.729951 2.553587 4.533170 2.448137 1.972141 35 H 8.027963 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657039 37 H 2.417307 9.125395 7.670042 5.196107 5.087971 38 H 4.385974 10.813388 8.811719 7.136281 7.039034 39 H 6.739940 12.807585 10.468865 9.416920 9.311156 40 H 7.149152 11.611981 8.228367 9.035948 9.010433 41 H 4.961147 9.337013 5.951448 6.592923 6.603464 42 H 4.926026 6.230874 2.320338 3.301608 4.063021 43 H 3.913075 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361146 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521211 12 C 1.319711 2.205922 1.346091 6.793906 14.314243 13 C 3.592274 2.429530 1.440174 4.675919 12.112880 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484687 3.304368 2.948232 4.634285 12.046075 16 C 4.468277 3.854313 3.564058 5.555650 12.881720 17 C 5.178745 4.476734 4.552791 6.588266 13.656214 18 C 5.880051 4.696409 5.041972 6.829440 13.631734 19 C 5.862075 4.229972 4.607096 6.128155 12.880205 20 C 5.190646 3.493450 3.580826 5.035037 12.104242 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455230 7.966733 6.810130 2.304266 7.769151 24 C 8.866282 8.018656 7.000688 1.337840 6.855097 25 C 10.289013 9.327623 8.364666 2.436104 5.384585 26 C 11.282700 10.492727 9.449572 3.714921 4.829027 27 C 12.602147 11.715372 10.717274 4.856175 3.506357 28 C 13.011004 11.899510 11.017667 5.056971 2.591668 29 C 12.166817 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570041 8.758127 2.829222 4.829665 31 C 14.415215 13.251279 12.399977 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582805 14.005499 34 H 4.286139 4.216946 3.692371 5.764241 13.110409 35 H 6.717252 5.599465 6.054675 7.747335 14.287925 36 H 6.271728 4.752494 4.176396 2.555202 9.724541 37 H 9.171803 8.863933 7.655342 3.341183 7.707536 38 H 11.128211 10.552229 9.423952 4.074447 5.627806 39 H 13.398876 12.620351 11.574401 5.819621 3.488078 40 H 12.666477 11.238247 10.561223 4.852354 3.491369 41 H 10.204718 8.823982 8.117613 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977836 3.228980 2.076943 4.571165 11.834270 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342754 3.971174 3.595252 2.565387 1.398191 17 C 4.842670 4.974043 4.736831 3.835185 2.397678 18 C 5.238676 5.729613 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527614 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829698 5.517960 3.572512 2.566697 3.605725 23 C 8.815997 7.171990 5.630742 4.725180 5.827944 24 C 9.020057 7.602981 5.681666 4.787967 5.746608 25 C 10.384106 9.028336 7.001461 6.157608 7.021809 26 C 11.491313 9.995217 8.120748 7.290046 8.227426 27 C 12.757804 11.318315 9.356528 8.550090 9.423749 28 C 13.023185 11.758543 9.614965 8.834607 9.578700 29 C 12.064041 10.956019 8.696535 7.932780 8.571659 30 C 10.720471 9.585855 7.355250 6.559549 7.241483 31 C 14.397072 13.166612 10.987512 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367529 4.164736 34 H 4.490504 3.745132 3.834468 2.795863 2.181212 35 H 6.033487 6.691427 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641013 7.888612 6.541974 5.670635 6.789903 38 H 11.463648 9.829907 8.164827 7.335741 8.364056 39 H 13.625110 12.102639 10.237501 9.437019 10.354062 40 H 12.455582 11.497418 9.149009 8.428141 8.946261 41 H 10.016365 9.044139 6.719608 5.949647 6.509197 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669615 4.969100 4.261261 2.989595 22 C 4.476013 5.642010 6.061657 5.468433 4.279989 23 C 6.408852 7.594036 8.192716 7.764844 6.644479 24 C 6.519514 7.596142 7.962531 7.366983 6.288565 25 C 7.823651 8.809539 9.055687 8.400702 7.402342 26 C 8.937711 9.958477 10.299197 9.716179 8.710696 27 C 10.163319 11.120253 11.369743 10.743375 9.795627 28 C 10.406211 11.262419 11.340546 10.619159 9.752827 29 C 9.473528 10.266922 10.229619 9.434775 8.609192 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765618 12.573236 12.590044 11.849685 11.036634 32 H 4.998296 5.238409 5.487045 5.389343 5.084797 33 H 4.298370 5.445180 6.348251 6.238508 5.235417 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265066 8.455530 9.133463 8.777419 7.672718 38 H 8.977477 10.066397 10.546131 10.052859 9.004640 39 H 11.041140 12.021385 12.331895 11.749507 10.791325 40 H 9.894615 10.590923 10.412868 9.552587 8.817899 41 H 7.491149 8.275780 8.192083 7.338502 6.480724 42 H 4.065613 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853328 10.012246 11.356743 33 H 4.650646 5.280671 6.621985 7.226285 8.671586 34 H 3.871152 4.583451 6.218034 6.559859 7.927878 35 H 6.001877 7.050689 9.126742 8.863398 9.893400 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774750 3.498385 5.227470 5.401936 6.716467 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495586 13.745714 13.962550 12.959628 11.630335 33 H 9.524562 10.875765 11.432068 10.739867 9.370668 34 H 8.925869 10.206823 10.590839 9.772324 8.428681 35 H 11.131265 12.154783 12.072733 10.946678 9.804967 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313262 9.463163 9.570182 8.548664 7.261367 43 H 7.728350 8.978139 9.333060 8.520563 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850759 4.163917 0.000000 34 H 11.976943 5.218765 3.846253 0.000000 35 H 13.277871 6.134410 7.332251 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819172 37 H 6.599377 10.693911 7.232795 6.964311 10.051227 38 H 4.576850 12.497804 9.255625 8.835338 11.406543 39 H 2.671842 14.632230 11.594156 11.015845 13.117214 40 H 2.674210 13.300921 11.368309 10.294088 11.072104 41 H 4.594478 10.880480 8.940860 7.885357 8.953264 42 H 10.893358 4.585137 3.830339 4.538538 6.140805 43 H 10.707474 5.131678 2.760712 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670455 7.078036 8.488083 10.397824 8.884581 43 H 3.317051 6.056967 7.692587 9.801943 9.050146 41 42 43 41 H 0.000000 42 H 6.518567 0.000000 43 H 6.679000 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962811456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000017 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2153 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2358 1841. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000755 0.000000110 0.000000294 2 9 -0.000001442 -0.000001357 0.000000719 3 9 -0.000001203 -0.000000095 -0.000000576 4 8 -0.000000080 -0.000000116 0.000000077 5 1 -0.000000088 -0.000000355 0.000000361 6 7 -0.000001088 0.000000004 -0.000000609 7 7 -0.000001359 0.000000083 -0.000000858 8 7 -0.000000842 0.000000136 -0.000000640 9 7 0.000000463 0.000000174 0.000000080 10 7 0.000002107 0.000000671 0.000000393 11 6 -0.000001458 -0.000000010 -0.000000802 12 6 -0.000000705 0.000000124 -0.000000542 13 6 -0.000000578 0.000000261 -0.000000589 14 6 -0.000000427 -0.000000026 -0.000000209 15 6 -0.000000869 -0.000000451 -0.000000001 16 6 -0.000000973 -0.000000731 0.000000274 17 6 -0.000001383 -0.000001035 0.000000407 18 6 -0.000001712 -0.000001059 0.000000229 19 6 -0.000001676 -0.000000784 -0.000000111 20 6 -0.000001274 -0.000000377 -0.000000237 21 6 -0.000000177 0.000000019 -0.000000157 22 6 0.000000315 0.000000118 0.000000067 23 6 0.000001184 0.000000251 0.000000404 24 6 0.000000935 0.000000259 0.000000260 25 6 0.000001218 0.000000350 0.000000278 26 6 0.000001736 0.000000460 0.000000417 27 6 0.000001971 0.000000465 0.000000482 28 6 0.000001686 0.000000502 0.000000294 29 6 0.000001158 0.000000471 0.000000112 30 6 0.000000936 0.000000299 0.000000115 31 6 0.000001859 0.000000664 0.000000526 32 1 -0.000001845 -0.000000107 -0.000000916 33 1 -0.000000325 0.000000184 -0.000000379 34 1 -0.000000707 -0.000000755 0.000000448 35 1 -0.000002034 -0.000001330 0.000000352 36 1 -0.000000414 0.000000075 -0.000000300 37 1 0.000001570 0.000000284 0.000000560 38 1 0.000001957 0.000000458 0.000000578 39 1 0.000002350 0.000000602 0.000000656 40 1 0.000000930 0.000000432 0.000000067 41 1 0.000000526 0.000000270 0.000000001 42 1 -0.000000775 0.000000357 -0.000000829 43 1 -0.000000222 0.000000502 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 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 0.000000019 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 52 Trust test= 0.00D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00254 0.00416 0.00445 0.00645 Eigenvalues --- 0.01172 0.01511 0.01543 0.01711 0.01798 Eigenvalues --- 0.01817 0.01845 0.01941 0.02059 0.02075 Eigenvalues --- 0.02075 0.02113 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02194 0.02210 0.02216 0.02251 Eigenvalues --- 0.02325 0.02434 0.02459 0.02503 0.02529 Eigenvalues --- 0.02639 0.04252 0.04551 0.04970 0.05506 Eigenvalues --- 0.05646 0.06342 0.06601 0.07098 0.07405 Eigenvalues --- 0.07631 0.08441 0.09367 0.11644 0.12675 Eigenvalues --- 0.15023 0.15701 0.15826 0.15923 0.15979 Eigenvalues --- 0.15998 0.16006 0.16009 0.16047 0.16149 Eigenvalues --- 0.16208 0.16402 0.18852 0.21196 0.22041 Eigenvalues --- 0.22677 0.23007 0.23134 0.23697 0.23782 Eigenvalues --- 0.23871 0.24227 0.24616 0.24804 0.25006 Eigenvalues --- 0.25076 0.25254 0.25837 0.25964 0.26413 Eigenvalues --- 0.27656 0.28732 0.32151 0.33424 0.34354 Eigenvalues --- 0.34415 0.34889 0.34986 0.35242 0.35331 Eigenvalues --- 0.35366 0.35393 0.35448 0.35561 0.35821 Eigenvalues --- 0.35875 0.36003 0.36550 0.37144 0.40380 Eigenvalues --- 0.40560 0.41040 0.41342 0.41968 0.42499 Eigenvalues --- 0.43249 0.44558 0.44998 0.45748 0.46009 Eigenvalues --- 0.46554 0.46638 0.46836 0.47346 0.48677 Eigenvalues --- 0.49456 0.50772 0.51694 0.52458 0.52609 Eigenvalues --- 0.53892 0.54471 0.55096 0.56500 0.57361 Eigenvalues --- 0.60215 0.66265 1.27056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.70830491D-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= 7.50566147D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84287 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00001 -0.00001 3.08195 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10503 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03760 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00001 -0.00001 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00001 -0.00001 -2.17861 D44 1.02085 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 0.00000 0.00000 0.00001 0.00001 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02806 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00001 -0.00001 -3.11568 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00001 0.00001 0.00115 D79 -3.08999 0.00000 0.00000 0.00008 0.00008 -3.08991 D80 0.05220 0.00000 0.00000 0.00007 0.00007 0.05228 D81 0.06222 0.00000 0.00000 0.00008 0.00008 0.06230 D82 -3.07877 0.00000 0.00000 0.00008 0.00008 -3.07870 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.010867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199645 5.353763 7.722898 2 9 0 -0.353495 7.414147 1.484335 3 9 0 2.963316 10.151452 4.811902 4 8 0 2.740239 5.924222 5.048012 5 1 0 1.794793 5.733471 4.986836 6 7 0 5.151501 6.093386 1.618940 7 7 0 4.904641 8.153360 2.518835 8 7 0 4.749082 7.200239 3.462780 9 7 0 1.888299 7.724068 8.746886 10 7 0 -0.113388 9.155257 15.937403 11 6 0 5.144353 7.439305 1.435007 12 6 0 4.894499 5.982168 2.908598 13 6 0 4.423707 7.547751 4.821996 14 6 0 2.926488 7.315735 5.137598 15 6 0 2.019882 8.094281 4.129274 16 6 0 1.196837 7.390938 3.244489 17 6 0 0.432075 8.102578 2.332705 18 6 0 0.409474 9.498768 2.319981 19 6 0 1.253647 10.187284 3.171557 20 6 0 2.052439 9.486108 4.033078 21 6 0 2.575566 7.839581 6.472952 22 6 0 2.212782 7.118834 7.595195 23 6 0 1.762066 5.501674 9.342430 24 6 0 1.641622 6.846403 9.726003 25 6 0 1.267528 7.319210 11.067520 26 6 0 1.062586 6.428584 12.129274 27 6 0 0.707273 6.896656 13.384018 28 6 0 0.552451 8.273060 13.593234 29 6 0 0.757127 9.172969 12.538518 30 6 0 1.111675 8.694492 11.288470 31 6 0 0.185265 8.759828 14.886371 32 1 0 5.327103 7.908238 0.477507 33 1 0 4.805988 5.068084 3.477536 34 1 0 1.175382 6.308223 3.204881 35 1 0 -0.315102 9.996509 1.675628 36 1 0 2.591951 8.917318 6.599775 37 1 0 1.604506 4.619037 9.947616 38 1 0 1.182236 5.359799 11.989230 39 1 0 0.550419 6.202920 14.202540 40 1 0 0.636904 10.238021 12.704086 41 1 0 1.271476 9.382203 10.465735 42 1 0 4.678246 8.595870 4.964112 43 1 0 5.011918 6.930205 5.505253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048643 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791796 4.439292 4.573248 0.966435 0.000000 6 N 6.820470 5.662818 5.608125 4.195395 4.768622 7 N 6.499002 5.409678 3.608222 4.006299 4.649521 8 N 5.296953 5.476887 3.703883 2.859481 3.633453 9 N 2.600737 7.606992 4.746784 4.200823 4.255490 10 N 9.342353 14.559542 11.585995 11.711601 11.630335 11 C 7.249715 5.498126 4.849338 4.596634 5.171548 12 C 5.552893 5.623213 4.973425 3.036658 3.740201 13 C 4.263246 5.829192 2.985314 2.349679 3.198432 14 C 3.325870 4.910631 2.854597 1.406777 1.951159 15 C 4.522929 3.618176 2.363896 2.464174 2.521804 16 C 5.021141 2.345679 3.632860 2.790348 2.478007 17 C 6.303528 1.345655 4.092858 4.176811 3.809734 18 C 7.041114 2.371933 3.627365 5.064781 4.817539 19 C 6.706157 3.622142 2.369595 4.889247 4.839888 20 C 5.541906 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800576 2.873010 2.392942 2.693297 22 C 1.769734 6.634425 4.184112 2.862420 2.982865 23 C 1.684113 8.359594 6.602206 4.424635 4.361881 24 C 2.559647 8.498701 6.067835 4.892952 4.870502 25 C 3.989777 9.719781 7.073192 6.352113 6.306132 26 C 4.675927 10.783846 8.427126 7.294736 7.213441 27 C 6.054417 11.958071 9.442701 8.635252 8.546834 28 C 6.759909 12.173080 9.297979 9.128212 9.058863 29 C 6.313271 11.248195 8.094770 8.402069 8.362703 30 C 5.005741 9.995352 6.891824 7.019254 6.996062 31 C 8.183785 13.480195 10.542728 10.552812 10.476173 32 H 8.294699 5.790252 5.422774 5.614063 6.127061 33 H 4.989763 6.008088 5.569255 2.732524 3.433369 34 H 4.729967 2.553588 4.533170 2.448135 1.972149 35 H 8.027984 2.589722 4.539631 6.106686 5.795623 36 H 3.756892 6.091214 2.203971 3.374697 3.657036 37 H 2.417308 9.125432 7.670041 5.196105 5.087977 38 H 4.385971 10.813493 8.811709 7.136277 7.039061 39 H 6.739938 12.807687 10.468861 9.416919 9.311179 40 H 7.149151 11.611974 8.228381 9.035947 9.010417 41 H 4.961147 9.336986 5.951461 6.592921 6.603441 42 H 4.926015 6.230869 2.320342 3.301608 4.063022 43 H 3.913055 6.722323 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007199 6.933342 6.031604 0.000000 10 N 15.559965 14.361141 13.530777 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521205 12 C 1.319711 2.205922 1.346091 6.793899 14.314230 13 C 3.592274 2.429529 1.440174 4.675910 12.112868 14 C 4.338868 3.387126 2.477943 3.777768 11.369278 15 C 4.484685 3.304367 2.948230 4.634297 12.046096 16 C 4.468268 3.854306 3.564051 5.555670 12.881753 17 C 5.178736 4.476726 4.552784 6.588291 13.656261 18 C 5.880044 4.696402 5.041967 6.829465 13.631785 19 C 5.862072 4.229970 4.607094 6.128173 12.880244 20 C 5.190647 3.493452 3.580827 5.035048 12.104264 21 C 5.765941 4.599793 3.767501 2.378330 9.926595 22 C 6.738193 5.838303 4.849360 1.340891 8.896658 23 C 8.455218 7.966723 6.810116 2.304266 7.769148 24 C 8.866271 8.018647 7.000676 1.337840 6.855097 25 C 10.289002 9.327615 8.364654 2.436105 5.384585 26 C 11.282673 10.492701 9.449541 3.714920 4.829028 27 C 12.602122 11.715349 10.717245 4.856174 3.506357 28 C 13.010994 11.899504 11.017656 5.056972 2.591668 29 C 12.166822 10.891993 10.109223 4.213709 3.508636 30 C 10.797489 9.570053 8.758135 2.829225 4.829665 31 C 14.415205 13.251274 12.399966 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957785 16.436617 33 H 2.150582 3.232300 2.132965 6.582796 14.005482 34 H 4.286127 4.216937 3.692362 5.764259 13.110440 35 H 6.717242 5.599457 6.054668 7.747365 14.287989 36 H 6.271731 4.752498 4.176399 2.555203 9.724545 37 H 9.171789 8.863922 7.655328 3.341183 7.707529 38 H 11.128169 10.552188 9.423903 4.074443 5.627807 39 H 13.398841 12.620318 11.574362 5.819620 3.488078 40 H 12.666493 11.238270 10.561243 4.852358 3.491369 41 H 10.204739 8.824010 8.117640 2.466642 5.648761 42 H 4.204352 2.495285 2.051049 4.780504 11.986900 43 H 3.977836 3.228979 2.076943 4.571149 11.834246 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258820 1.547611 0.000000 15 C 4.177366 3.770212 2.560651 1.563581 0.000000 16 C 4.342746 3.971166 3.595248 2.565386 1.398191 17 C 4.842660 4.974035 4.736827 3.835185 2.397678 18 C 5.238669 5.729607 5.116700 4.363480 2.799918 19 C 5.069969 5.568478 4.443013 3.861283 2.425902 20 C 4.527616 4.649662 3.162678 2.587363 1.395527 21 C 5.669196 4.640265 2.495285 1.476731 2.422083 22 C 6.829694 5.517953 3.572504 2.566696 3.605734 23 C 8.815987 7.171974 5.630727 4.725179 5.827957 24 C 9.020048 7.602969 5.681652 4.787966 5.746622 25 C 10.384098 9.028323 7.001447 6.157608 7.021825 26 C 11.491289 9.995185 8.120713 7.290041 8.227452 27 C 12.757782 11.318285 9.356496 8.550087 9.423775 28 C 13.023178 11.758529 9.614952 8.834608 9.578719 29 C 12.064050 10.956022 8.696542 7.932784 8.571669 30 C 10.720481 9.585860 7.355260 6.559554 7.241490 31 C 14.397066 13.166599 10.987500 10.229286 10.932699 32 H 1.081713 3.131628 4.452040 5.275458 4.930287 33 H 3.147873 1.080312 2.846482 3.367530 4.164735 34 H 4.490493 3.745120 3.834462 2.795862 2.181211 35 H 6.033477 6.691419 6.192928 5.447907 3.884714 36 H 5.947613 5.248011 2.896815 2.194298 2.666088 37 H 9.641003 7.888597 6.541959 5.670634 6.789916 38 H 11.463609 9.829859 8.164772 7.335732 8.364087 39 H 13.625079 12.102599 10.237457 9.437014 10.354093 40 H 12.455602 11.497434 9.149030 8.428149 8.946264 41 H 10.016390 9.044161 6.719639 5.949655 6.509193 42 H 3.742924 3.332168 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539088 4.669622 4.969107 4.261266 2.989598 22 C 4.476028 5.642027 6.061674 5.468445 4.279997 23 C 6.408876 7.594065 8.192744 7.764864 6.644490 24 C 6.519538 7.596172 7.962562 7.367006 6.288578 25 C 7.823679 8.809576 9.055725 8.400730 7.402358 26 C 8.937759 9.958542 10.299262 9.716224 8.710720 27 C 10.163367 11.120319 11.369810 10.743422 9.795653 28 C 10.406242 11.262462 11.340592 10.619193 9.752847 29 C 9.473539 10.266938 10.229638 9.434793 8.609204 30 C 8.149364 9.000996 9.031818 8.254263 7.358832 31 C 11.765651 12.573281 12.590093 11.849723 11.036656 32 H 4.998289 5.238400 5.487037 5.389341 5.084799 33 H 4.298363 5.445173 6.348246 6.238505 5.235417 34 H 1.083651 2.129062 3.398417 3.879993 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941335 4.851469 4.839207 3.893141 2.683752 37 H 7.265090 8.455561 9.133492 8.777439 7.672729 38 H 8.977540 10.066482 10.546213 10.052913 9.004667 39 H 11.041201 12.021467 12.331978 11.749564 10.791355 40 H 9.894613 10.590921 10.412869 9.552594 8.817907 41 H 7.491134 8.275760 8.192065 7.338494 6.480723 42 H 4.065609 5.019722 5.101870 4.180159 2.924758 43 H 4.458494 5.693372 6.158406 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527179 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728347 3.019095 2.507103 1.400906 27 C 7.220973 5.985515 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216615 4.263463 2.792918 29 C 6.471146 5.547508 4.970240 3.755727 2.420902 30 C 5.105199 4.163582 3.795282 2.477414 1.401609 31 C 8.794657 7.743703 6.620962 5.693115 4.222593 32 H 6.597047 7.809202 9.853320 10.012240 11.356737 33 H 4.650645 5.280664 6.621967 7.226270 8.671570 34 H 3.871158 4.583464 6.218057 6.559882 7.927905 35 H 6.001885 7.050708 9.126776 8.863435 9.893446 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206449 4.843942 2.713279 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952549 6.189788 5.916054 4.624014 3.405215 41 H 4.474667 3.774770 4.069521 2.667301 2.148976 42 H 2.696263 3.896504 6.103100 5.912472 7.107351 43 H 2.774747 3.498371 5.227444 5.401912 6.716442 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791494 2.428778 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495565 13.745696 13.962546 12.959638 11.630346 33 H 9.524526 10.875731 11.432051 10.739867 9.370670 34 H 8.925917 10.206871 10.590868 9.772333 8.428686 35 H 11.131344 12.154865 12.072790 10.946702 9.804982 36 H 6.253649 7.325370 7.313214 6.220982 4.921863 37 H 2.885788 4.219175 5.267754 5.307459 4.318576 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313223 9.463127 9.570169 8.548675 7.261381 43 H 7.728293 8.978086 9.333035 8.520567 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850742 4.163917 0.000000 34 H 11.976974 5.218755 3.846242 0.000000 35 H 13.277932 6.134399 7.332244 4.261879 0.000000 36 H 8.630447 6.780963 5.428345 4.509916 5.819178 37 H 6.599371 10.693901 7.232777 6.964335 10.051263 38 H 4.576851 12.497769 9.255572 8.835403 11.406643 39 H 2.671842 14.632202 11.594112 11.015905 13.117316 40 H 2.674210 13.300943 11.368321 10.294084 11.072106 41 H 4.594478 10.880504 8.940879 7.885340 8.953244 42 H 10.893346 4.585137 3.830339 4.538532 6.140802 43 H 10.707450 5.131678 2.760713 4.516368 7.241919 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609801 2.212517 0.000000 39 H 8.326935 4.660919 2.451282 0.000000 40 H 6.544393 6.333037 4.960388 4.305216 0.000000 41 H 4.111620 4.802822 4.302178 4.958979 2.478976 42 H 2.670458 7.078021 8.488022 10.397774 8.884610 43 H 3.317052 6.056942 7.692503 9.801873 9.050171 41 42 43 41 H 0.000000 42 H 6.518608 0.000000 43 H 6.679040 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167037 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959081753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000073 0.000042 -0.000024 Rot= 1.000000 -0.000001 0.000000 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2442 2008. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000803 0.000000172 0.000000355 2 9 -0.000001474 -0.000001388 0.000000666 3 9 -0.000001286 -0.000000172 -0.000000639 4 8 -0.000000041 -0.000000041 -0.000000020 5 1 -0.000000136 -0.000000353 0.000000343 6 7 -0.000001032 0.000000027 -0.000000696 7 7 -0.000001332 0.000000058 -0.000000834 8 7 -0.000000808 0.000000128 -0.000000709 9 7 0.000000501 0.000000179 0.000000019 10 7 0.000002106 0.000000674 0.000000398 11 6 -0.000001518 -0.000000032 -0.000000792 12 6 -0.000000749 0.000000184 -0.000000433 13 6 -0.000000637 0.000000284 -0.000000568 14 6 -0.000000455 -0.000000123 -0.000000124 15 6 -0.000000831 -0.000000459 0.000000057 16 6 -0.000000938 -0.000000733 0.000000295 17 6 -0.000001355 -0.000000988 0.000000443 18 6 -0.000001727 -0.000001167 0.000000192 19 6 -0.000001713 -0.000000630 -0.000000122 20 6 -0.000001113 -0.000000394 -0.000000116 21 6 -0.000000178 0.000000104 -0.000000245 22 6 0.000000259 0.000000057 0.000000103 23 6 0.000001198 0.000000222 0.000000310 24 6 0.000000963 0.000000268 0.000000357 25 6 0.000001209 0.000000386 0.000000234 26 6 0.000001722 0.000000476 0.000000451 27 6 0.000001925 0.000000640 0.000000509 28 6 0.000001684 0.000000503 0.000000326 29 6 0.000001148 0.000000373 0.000000278 30 6 0.000000933 0.000000284 0.000000120 31 6 0.000001910 0.000000594 0.000000344 32 1 -0.000001842 -0.000000111 -0.000000931 33 1 -0.000000332 0.000000159 -0.000000373 34 1 -0.000000729 -0.000000770 0.000000444 35 1 -0.000002060 -0.000001311 0.000000357 36 1 -0.000000416 0.000000059 -0.000000274 37 1 0.000001551 0.000000257 0.000000553 38 1 0.000001918 0.000000439 0.000000583 39 1 0.000002343 0.000000604 0.000000628 40 1 0.000000950 0.000000409 0.000000054 41 1 0.000000547 0.000000281 -0.000000005 42 1 -0.000000756 0.000000366 -0.000000838 43 1 -0.000000210 0.000000487 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000829 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 0.000000031 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 DE= -2.41D-11 DEPred=-1.01D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00259 0.00403 0.00444 0.00631 Eigenvalues --- 0.01165 0.01510 0.01549 0.01711 0.01799 Eigenvalues --- 0.01831 0.01857 0.01902 0.02054 0.02075 Eigenvalues --- 0.02075 0.02118 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02196 0.02210 0.02216 0.02250 Eigenvalues --- 0.02335 0.02434 0.02461 0.02500 0.02529 Eigenvalues --- 0.02631 0.04252 0.04520 0.04977 0.05501 Eigenvalues --- 0.05643 0.06305 0.06596 0.07104 0.07409 Eigenvalues --- 0.07631 0.08441 0.09363 0.11739 0.12674 Eigenvalues --- 0.15035 0.15690 0.15823 0.15932 0.15976 Eigenvalues --- 0.15999 0.16006 0.16010 0.16044 0.16152 Eigenvalues --- 0.16211 0.16398 0.18854 0.21084 0.22041 Eigenvalues --- 0.22680 0.23007 0.23152 0.23698 0.23756 Eigenvalues --- 0.23861 0.24235 0.24628 0.24815 0.24998 Eigenvalues --- 0.25071 0.25267 0.25838 0.25955 0.26427 Eigenvalues --- 0.27675 0.28741 0.32204 0.33479 0.34348 Eigenvalues --- 0.34428 0.34887 0.34987 0.35244 0.35330 Eigenvalues --- 0.35366 0.35394 0.35448 0.35563 0.35822 Eigenvalues --- 0.35872 0.36015 0.36493 0.37111 0.40366 Eigenvalues --- 0.40528 0.40976 0.41262 0.41967 0.42500 Eigenvalues --- 0.43260 0.44511 0.44954 0.45770 0.46019 Eigenvalues --- 0.46539 0.46634 0.46828 0.47331 0.48677 Eigenvalues --- 0.49462 0.50827 0.51679 0.52454 0.52658 Eigenvalues --- 0.53923 0.54486 0.55036 0.56482 0.57387 Eigenvalues --- 0.60254 0.66335 1.27040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.08078373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.88299805D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84287 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08195 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 1.02084 D45 0.09630 0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00001 -0.00001 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22989 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02806 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05817 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11568 0.00000 0.00000 0.00001 0.00001 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08991 -0.00000 0.00000 -0.00006 -0.00006 -3.08997 D80 0.05228 -0.00000 0.00000 -0.00006 -0.00006 0.05222 D81 0.06230 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-0.00000 -0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.732882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199675 5.353761 7.722904 2 9 0 -0.353519 7.414119 1.484375 3 9 0 2.963313 10.151450 4.811898 4 8 0 2.740270 5.924219 5.048015 5 1 0 1.794825 5.733461 4.986841 6 7 0 5.151501 6.093402 1.618924 7 7 0 4.904630 8.153375 2.518820 8 7 0 4.749088 7.200253 3.462767 9 7 0 1.888315 7.724065 8.746886 10 7 0 -0.113417 9.155268 15.937387 11 6 0 5.144339 7.439321 1.434990 12 6 0 4.894511 5.982184 2.908584 13 6 0 4.423721 7.547763 4.821986 14 6 0 2.926507 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129284 16 6 0 1.196834 7.390922 3.244510 17 6 0 0.432056 8.102556 2.332735 18 6 0 0.409444 9.498746 2.320010 19 6 0 1.253623 10.187269 3.171575 20 6 0 2.052430 9.486099 4.033086 21 6 0 2.575588 7.839579 6.472955 22 6 0 2.212805 7.118831 7.595198 23 6 0 1.762085 5.501671 9.342433 24 6 0 1.641633 6.846400 9.726003 25 6 0 1.267530 7.319210 11.067517 26 6 0 1.062511 6.428581 12.129254 27 6 0 0.707191 6.896656 13.383995 28 6 0 0.552437 8.273065 13.593224 29 6 0 0.757188 9.172977 12.538525 30 6 0 1.111743 8.694497 11.288480 31 6 0 0.185242 8.759836 14.886358 32 1 0 5.327076 7.908255 0.477488 33 1 0 4.806013 5.068099 3.477524 34 1 0 1.175385 6.308208 3.204903 35 1 0 -0.315145 9.996482 1.675667 36 1 0 2.591970 8.917316 6.599777 37 1 0 1.604529 4.619034 9.947618 38 1 0 1.182103 5.359792 11.989199 39 1 0 0.550276 6.202918 14.202503 40 1 0 0.637018 10.238033 12.704103 41 1 0 1.271602 9.382210 10.465758 42 1 0 4.678253 8.595885 4.964099 43 1 0 5.011943 6.930222 5.505237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439286 4.573249 0.966435 0.000000 6 N 6.820478 5.662830 5.608120 4.195393 4.768616 7 N 6.499009 5.409686 3.608217 4.006297 4.649516 8 N 5.296962 5.476894 3.703878 2.859480 3.633449 9 N 2.600736 7.606968 4.746784 4.200824 4.255489 10 N 9.342355 14.559492 11.585989 11.711602 11.630332 11 C 7.249721 5.498137 4.849333 4.596632 5.171542 12 C 5.552903 5.623223 4.973421 3.036656 3.740196 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464174 2.521802 16 C 5.021128 2.345679 3.632860 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693299 22 C 1.769733 6.634408 4.184112 2.862422 2.982865 23 C 1.684113 8.359564 6.602207 4.424637 4.361878 24 C 2.559647 8.498669 6.067835 4.892954 4.870499 25 C 3.989777 9.719744 7.073191 6.352115 6.306129 26 C 4.675928 10.783778 8.427129 7.294738 7.213428 27 C 6.054419 11.958003 9.442702 8.635254 8.546822 28 C 6.759911 12.173035 9.297975 9.128214 9.058860 29 C 6.313272 11.248178 8.094761 8.402070 8.362709 30 C 5.005742 9.995341 6.891817 7.019255 6.996070 31 C 8.183787 13.480147 10.542722 10.552814 10.476170 32 H 8.294705 5.790263 5.422768 5.614061 6.127054 33 H 4.989774 6.008097 5.569251 2.732522 3.433365 34 H 4.729954 2.553587 4.533170 2.448137 1.972141 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125401 7.670042 5.196106 5.087973 38 H 4.385974 10.813405 8.811717 7.136281 7.039040 39 H 6.739940 12.807601 10.468864 9.416921 9.311161 40 H 7.149152 11.611975 8.228368 9.035948 9.010429 41 H 4.961147 9.337004 5.951449 6.592923 6.603459 42 H 4.926025 6.230872 2.320338 3.301608 4.063021 43 H 3.913071 6.722327 3.879938 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933346 6.031610 0.000000 10 N 15.559973 14.361147 13.530786 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521211 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112879 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484687 3.304368 2.948231 4.634287 12.046077 16 C 4.468275 3.854311 3.564057 5.555652 12.881723 17 C 5.178744 4.476732 4.552790 6.588269 13.656219 18 C 5.880051 4.696408 5.041971 6.829443 13.631739 19 C 5.862076 4.229973 4.607096 6.128157 12.880209 20 C 5.190647 3.493451 3.580827 5.035038 12.104244 21 C 5.765941 4.599793 3.767502 2.378330 9.926594 22 C 6.738196 5.838306 4.849365 1.340891 8.896657 23 C 8.455228 7.966732 6.810127 2.304266 7.769151 24 C 8.866280 8.018655 7.000687 1.337840 6.855097 25 C 10.289011 9.327623 8.364665 2.436105 5.384585 26 C 11.282696 10.492723 9.449567 3.714921 4.829027 27 C 12.602143 11.715369 10.717269 4.856175 3.506357 28 C 13.011003 11.899510 11.017666 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415214 13.251280 12.399976 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582803 14.005496 34 H 4.286137 4.216944 3.692370 5.764243 13.110412 35 H 6.717251 5.599464 6.054674 7.747339 14.287932 36 H 6.271729 4.752496 4.176397 2.555202 9.724541 37 H 9.171800 8.863931 7.655340 3.341183 7.707535 38 H 11.128204 10.552223 9.423944 4.074447 5.627806 39 H 13.398870 12.620346 11.574395 5.819621 3.488078 40 H 12.666481 11.238252 10.561227 4.852355 3.491369 41 H 10.204722 8.823988 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780513 11.986912 43 H 3.977836 3.228980 2.076943 4.571163 11.834268 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342753 3.971173 3.595251 2.565387 1.398191 17 C 4.842668 4.974042 4.736830 3.835185 2.397678 18 C 5.238676 5.729613 5.116702 4.363480 2.799917 19 C 5.069972 5.568481 4.443014 3.861284 2.425902 20 C 4.527615 4.649662 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815995 7.171986 5.630740 4.725180 5.827946 24 C 9.020055 7.602979 5.681664 4.787967 5.746610 25 C 10.384105 9.028334 7.001459 6.157608 7.021811 26 C 11.491309 9.995211 8.120743 7.290045 8.227430 27 C 12.757801 11.318310 9.356524 8.550090 9.423753 28 C 13.023185 11.758541 9.614964 8.834607 9.578702 29 C 12.064043 10.956020 8.696538 7.932781 8.571659 30 C 10.720474 9.585856 7.355253 6.559550 7.241483 31 C 14.397072 13.166610 10.987511 10.229284 10.932681 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846481 3.367529 4.164736 34 H 4.490501 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691427 6.192931 5.447907 3.884714 36 H 5.947611 5.248009 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541972 5.670634 6.789905 38 H 11.463642 9.829899 8.164818 7.335740 8.364062 39 H 13.625105 12.102632 10.237494 9.437018 10.354067 40 H 12.455587 11.497421 9.149014 8.428142 8.946259 41 H 10.016370 9.044143 6.719614 5.949648 6.509195 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476015 5.642012 6.061659 5.468435 4.279990 23 C 6.408856 7.594040 8.192720 7.764847 6.644481 24 C 6.519517 7.596146 7.962535 7.366986 6.288567 25 C 7.823654 8.809544 9.055692 8.400705 7.402343 26 C 8.937718 9.958487 10.299207 9.716186 8.710699 27 C 10.163326 11.120263 11.369753 10.743381 9.795631 28 C 10.406214 11.262424 11.340551 10.619162 9.752829 29 C 9.473527 10.266921 10.229619 9.434776 8.609192 30 C 8.149356 9.000986 9.031805 8.254250 7.358822 31 C 11.765621 12.573241 12.590049 11.849689 11.036637 32 H 4.998294 5.238408 5.487045 5.389344 5.084798 33 H 4.298369 5.445179 6.348251 6.238508 5.235417 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265069 8.455535 9.133467 8.777422 7.672719 38 H 8.977488 10.066411 10.546144 10.052868 9.004644 39 H 11.041150 12.021398 12.331908 11.749516 10.791329 40 H 9.894611 10.590919 10.412863 9.552585 8.817899 41 H 7.491144 8.275773 8.192076 7.338498 6.480722 42 H 4.065611 5.019725 5.101871 4.180160 2.924758 43 H 4.458497 5.693374 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019096 2.507104 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809204 9.853327 10.012245 11.356742 33 H 4.650645 5.280669 6.621981 7.226282 8.671583 34 H 3.871153 4.583453 6.218037 6.559862 7.927882 35 H 6.001878 7.050691 9.126746 8.863403 9.893406 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206456 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474658 3.774767 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103114 5.912486 7.107365 43 H 2.774749 3.498383 5.227466 5.401933 6.716464 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495583 13.745712 13.962550 12.959630 11.630338 33 H 9.524555 10.875759 11.432065 10.739867 9.370668 34 H 8.925876 10.206830 10.590842 9.772323 8.428680 35 H 11.131277 12.154795 12.072739 10.946678 9.804966 36 H 6.253652 7.325372 7.313211 6.220974 4.921855 37 H 2.885790 4.219178 5.267760 5.307465 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313257 9.463158 9.570181 8.548668 7.261371 43 H 7.728341 8.978131 9.333057 8.520565 7.195146 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976946 5.218762 3.846252 0.000000 35 H 13.277877 6.134409 7.332251 4.261878 0.000000 36 H 8.630444 6.780961 5.428344 4.509914 5.819173 37 H 6.599377 10.693909 7.232791 6.964314 10.051232 38 H 4.576851 12.497798 9.255616 8.835349 11.406559 39 H 2.671842 14.632226 11.594149 11.015854 13.117229 40 H 2.674210 13.300926 11.368311 10.294084 11.072099 41 H 4.594478 10.880485 8.940863 7.885351 8.953256 42 H 10.893358 4.585137 3.830339 4.538537 6.140804 43 H 10.707471 5.131678 2.760712 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212515 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670456 7.078035 8.488074 10.397817 8.884588 43 H 3.317051 6.056963 7.692574 9.801932 9.050152 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962480697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000060 -0.000034 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3344 2674. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000721 0.000000128 0.000000313 2 9 -0.000001442 -0.000001355 0.000000714 3 9 -0.000001181 -0.000000073 -0.000000566 4 8 -0.000000057 -0.000000129 0.000000091 5 1 -0.000000099 -0.000000356 0.000000374 6 7 -0.000001095 0.000000012 -0.000000642 7 7 -0.000001388 0.000000022 -0.000000831 8 7 -0.000000826 0.000000165 -0.000000647 9 7 0.000000471 0.000000192 0.000000032 10 7 0.000002105 0.000000674 0.000000404 11 6 -0.000001435 0.000000008 -0.000000808 12 6 -0.000000715 0.000000159 -0.000000499 13 6 -0.000000558 0.000000237 -0.000000614 14 6 -0.000000453 0.000000051 -0.000000228 15 6 -0.000000859 -0.000000525 -0.000000002 16 6 -0.000000964 -0.000000704 0.000000284 17 6 -0.000001390 -0.000001033 0.000000418 18 6 -0.000001734 -0.000001117 0.000000194 19 6 -0.000001692 -0.000000668 -0.000000131 20 6 -0.000001275 -0.000000444 -0.000000214 21 6 -0.000000180 -0.000000003 -0.000000147 22 6 0.000000336 0.000000121 0.000000083 23 6 0.000001197 0.000000223 0.000000376 24 6 0.000000907 0.000000242 0.000000247 25 6 0.000001227 0.000000361 0.000000274 26 6 0.000001723 0.000000431 0.000000479 27 6 0.000001949 0.000000611 0.000000514 28 6 0.000001663 0.000000511 0.000000376 29 6 0.000001141 0.000000389 0.000000218 30 6 0.000000938 0.000000358 0.000000128 31 6 0.000001913 0.000000594 0.000000333 32 1 -0.000001843 -0.000000108 -0.000000922 33 1 -0.000000325 0.000000169 -0.000000377 34 1 -0.000000707 -0.000000744 0.000000446 35 1 -0.000002029 -0.000001326 0.000000356 36 1 -0.000000415 0.000000067 -0.000000300 37 1 0.000001578 0.000000285 0.000000579 38 1 0.000001964 0.000000434 0.000000550 39 1 0.000002351 0.000000602 0.000000622 40 1 0.000000940 0.000000419 0.000000047 41 1 0.000000534 0.000000267 -0.000000013 42 1 -0.000000776 0.000000350 -0.000000824 43 1 -0.000000218 0.000000501 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000017 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 54 DE= -1.68D-11 DEPred=-7.73D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00256 0.00411 0.00445 0.00646 Eigenvalues --- 0.01172 0.01513 0.01545 0.01711 0.01797 Eigenvalues --- 0.01817 0.01848 0.01933 0.02060 0.02074 Eigenvalues --- 0.02075 0.02116 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02196 0.02210 0.02216 0.02253 Eigenvalues --- 0.02329 0.02434 0.02461 0.02503 0.02529 Eigenvalues --- 0.02640 0.04255 0.04536 0.04972 0.05505 Eigenvalues --- 0.05648 0.06343 0.06601 0.07083 0.07410 Eigenvalues --- 0.07637 0.08441 0.09369 0.11684 0.12673 Eigenvalues --- 0.15009 0.15700 0.15816 0.15927 0.15979 Eigenvalues --- 0.15999 0.16006 0.16008 0.16045 0.16155 Eigenvalues --- 0.16211 0.16409 0.18825 0.21135 0.22041 Eigenvalues --- 0.22676 0.23004 0.23140 0.23698 0.23785 Eigenvalues --- 0.23862 0.24240 0.24626 0.24798 0.25005 Eigenvalues --- 0.25072 0.25260 0.25838 0.25983 0.26433 Eigenvalues --- 0.27653 0.28737 0.32183 0.33456 0.34354 Eigenvalues --- 0.34436 0.34888 0.34988 0.35242 0.35332 Eigenvalues --- 0.35366 0.35394 0.35449 0.35562 0.35823 Eigenvalues --- 0.35873 0.36012 0.36544 0.37136 0.40343 Eigenvalues --- 0.40567 0.40952 0.41338 0.41939 0.42498 Eigenvalues --- 0.43239 0.44492 0.44962 0.45765 0.46088 Eigenvalues --- 0.46558 0.46636 0.46845 0.47327 0.48703 Eigenvalues --- 0.49471 0.50817 0.51693 0.52453 0.52680 Eigenvalues --- 0.53920 0.54474 0.55059 0.56476 0.57332 Eigenvalues --- 0.60225 0.66273 1.27038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.16160680D-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= 7.49569391D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03760 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33329 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 0.00000 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D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13037 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08997 0.00000 0.00000 0.00005 0.00005 -3.08993 D80 0.05222 0.00000 0.00000 0.00004 0.00004 0.05226 D81 0.06224 0.00000 0.00000 0.00005 0.00005 0.06228 D82 -3.07876 0.00000 0.00000 0.00005 0.00005 -3.07871 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.849959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199652 5.353762 7.722900 2 9 0 -0.353501 7.414140 1.484346 3 9 0 2.963315 10.151451 4.811901 4 8 0 2.740247 5.924221 5.048013 5 1 0 1.794801 5.733469 4.986837 6 7 0 5.151502 6.093390 1.618936 7 7 0 4.904637 8.153364 2.518831 8 7 0 4.749084 7.200243 3.462777 9 7 0 1.888303 7.724067 8.746886 10 7 0 -0.113394 9.155260 15.937399 11 6 0 5.144349 7.439309 1.435003 12 6 0 4.894504 5.982172 2.908595 13 6 0 4.423710 7.547754 4.821994 14 6 0 2.926493 7.315734 5.137598 15 6 0 2.019882 8.094278 4.129277 16 6 0 1.196836 7.390934 3.244495 17 6 0 0.432070 8.102573 2.332713 18 6 0 0.409465 9.498762 2.319990 19 6 0 1.253640 10.187280 3.171563 20 6 0 2.052436 9.486105 4.033081 21 6 0 2.575571 7.839580 6.472953 22 6 0 2.212788 7.118833 7.595196 23 6 0 1.762070 5.501673 9.342431 24 6 0 1.641624 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067519 26 6 0 1.062566 6.428584 12.129268 27 6 0 0.707252 6.896656 13.384012 28 6 0 0.552448 8.273061 13.593231 29 6 0 0.757143 9.172972 12.538520 30 6 0 1.111693 8.694493 11.288472 31 6 0 0.185259 8.759830 14.886367 32 1 0 5.327095 7.908243 0.477502 33 1 0 4.805996 5.068088 3.477533 34 1 0 1.175383 6.308219 3.204886 35 1 0 -0.315114 9.996502 1.675639 36 1 0 2.591956 8.917317 6.599775 37 1 0 1.604511 4.619036 9.947616 38 1 0 1.182201 5.359797 11.989222 39 1 0 0.550382 6.202919 14.202530 40 1 0 0.636934 10.238024 12.704090 41 1 0 1.271509 9.382205 10.465741 42 1 0 4.678248 8.595873 4.964109 43 1 0 5.011925 6.930209 5.505249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048638 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791795 4.439291 4.573248 0.966435 0.000000 6 N 6.820472 5.662822 5.608124 4.195395 4.768621 7 N 6.499003 5.409679 3.608221 4.006298 4.649519 8 N 5.296956 5.476889 3.703882 2.859481 3.633452 9 N 2.600736 7.606985 4.746783 4.200823 4.255490 10 N 9.342353 14.559529 11.585993 11.711601 11.630334 11 C 7.249717 5.498129 4.849337 4.596634 5.171546 12 C 5.552896 5.623217 4.973425 3.036658 3.740201 13 C 4.263249 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522927 3.618176 2.363896 2.464173 2.521804 16 C 5.021137 2.345679 3.632859 2.790348 2.478005 17 C 6.303524 1.345655 4.092857 4.176811 3.809733 18 C 7.041110 2.371933 3.627365 5.064781 4.817537 19 C 6.706154 3.622142 2.369595 4.889248 4.839888 20 C 5.541904 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800575 2.873010 2.392943 2.693297 22 C 1.769734 6.634420 4.184112 2.862421 2.982865 23 C 1.684113 8.359586 6.602206 4.424636 4.361880 24 C 2.559647 8.498692 6.067834 4.892952 4.870501 25 C 3.989777 9.719771 7.073191 6.352114 6.306131 26 C 4.675927 10.783828 8.427126 7.294736 7.213438 27 C 6.054417 11.958053 9.442701 8.635252 8.546831 28 C 6.759910 12.173068 9.297977 9.128213 9.058863 29 C 6.313271 11.248190 8.094767 8.402070 8.362705 30 C 5.005741 9.995349 6.891822 7.019254 6.996064 31 C 8.183785 13.480183 10.542726 10.552813 10.476172 32 H 8.294701 5.790254 5.422772 5.614062 6.127058 33 H 4.989767 6.008092 5.569254 2.732524 3.433369 34 H 4.729964 2.553587 4.533170 2.448136 1.972147 35 H 8.027979 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125424 7.670041 5.196106 5.087976 38 H 4.385972 10.813470 8.811711 7.136278 7.039056 39 H 6.739938 12.807665 10.468861 9.416919 9.311174 40 H 7.149151 11.611975 8.228377 9.035947 9.010421 41 H 4.961147 9.336991 5.951458 6.592922 6.603446 42 H 4.926018 6.230870 2.320341 3.301608 4.063022 43 H 3.913060 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933342 6.031606 0.000000 10 N 15.559967 14.361142 13.530779 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521206 12 C 1.319711 2.205922 1.346091 6.793901 14.314233 13 C 3.592274 2.429529 1.440174 4.675912 12.112870 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634294 12.046091 16 C 4.468271 3.854306 3.564053 5.555665 12.881745 17 C 5.178739 4.476727 4.552786 6.588284 13.656249 18 C 5.880047 4.696404 5.041969 6.829458 13.631772 19 C 5.862075 4.229971 4.607095 6.128168 12.880233 20 C 5.190648 3.493451 3.580827 5.035045 12.104258 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849362 1.340891 8.896657 23 C 8.455220 7.966725 6.810119 2.304266 7.769149 24 C 8.866274 8.018649 7.000679 1.337840 6.855097 25 C 10.289004 9.327617 8.364657 2.436105 5.384585 26 C 11.282679 10.492706 9.449547 3.714920 4.829027 27 C 12.602127 11.715354 10.717251 4.856174 3.506357 28 C 13.010996 11.899505 11.017658 5.056972 2.591668 29 C 12.166821 10.891991 10.109221 4.213708 3.508636 30 C 10.797487 9.570050 8.758134 2.829225 4.829665 31 C 14.415207 13.251275 12.399968 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436617 33 H 2.150582 3.232300 2.132965 6.582798 14.005486 34 H 4.286130 4.216938 3.692364 5.764255 13.110433 35 H 6.717246 5.599459 6.054670 7.747357 14.287973 36 H 6.271730 4.752497 4.176398 2.555202 9.724544 37 H 9.171793 8.863924 7.655331 3.341183 7.707530 38 H 11.128178 10.552196 9.423914 4.074444 5.627806 39 H 13.398849 12.620325 11.574370 5.819620 3.488078 40 H 12.666490 11.238265 10.561239 4.852357 3.491368 41 H 10.204735 8.824004 8.117634 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780507 11.986903 43 H 3.977836 3.228980 2.076943 4.571152 11.834251 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342748 3.971169 3.595248 2.565386 1.398191 17 C 4.842662 4.974038 4.736828 3.835185 2.397678 18 C 5.238671 5.729610 5.116701 4.363480 2.799918 19 C 5.069971 5.568480 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422082 22 C 6.829695 5.517955 3.572506 2.566697 3.605731 23 C 8.815989 7.171978 5.630730 4.725179 5.827954 24 C 9.020050 7.602972 5.681655 4.787966 5.746618 25 C 10.384100 9.028326 7.001450 6.157608 7.021821 26 C 11.491294 9.995192 8.120720 7.290042 8.227446 27 C 12.757787 11.318292 9.356503 8.550088 9.423769 28 C 13.023180 11.758532 9.614954 8.834608 9.578714 29 C 12.064048 10.956022 8.696541 7.932784 8.571666 30 C 10.720479 9.585859 7.355258 6.559553 7.241488 31 C 14.397067 13.166602 10.987502 10.229285 10.932694 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164736 34 H 4.490495 3.745124 3.834463 2.795862 2.181211 35 H 6.033480 6.691423 6.192929 5.447907 3.884714 36 H 5.947612 5.248011 2.896815 2.194298 2.666088 37 H 9.641005 7.888600 6.541962 5.670634 6.789912 38 H 11.463617 9.829869 8.164784 7.335734 8.364080 39 H 13.625085 12.102607 10.237466 9.437015 10.354086 40 H 12.455598 11.497431 9.149026 8.428147 8.946263 41 H 10.016385 9.044157 6.719633 5.949654 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539087 4.669620 4.969105 4.261264 2.989597 22 C 4.476024 5.642023 6.061669 5.468442 4.279994 23 C 6.408870 7.594058 8.192737 7.764858 6.644487 24 C 6.519532 7.596165 7.962554 7.367000 6.288574 25 C 7.823672 8.809567 9.055715 8.400722 7.402353 26 C 8.937749 9.958527 10.299247 9.716213 8.710714 27 C 10.163356 11.120304 11.369794 10.743410 9.795646 28 C 10.406235 11.262452 11.340580 10.619184 9.752842 29 C 9.473536 10.266933 10.229632 9.434788 8.609201 30 C 8.149361 9.000993 9.031814 8.254258 7.358829 31 C 11.765643 12.573270 12.590081 11.849713 11.036650 32 H 4.998289 5.238401 5.487039 5.389343 5.084799 33 H 4.298367 5.445176 6.348249 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851467 4.839205 3.893139 2.683752 37 H 7.265084 8.455554 9.133485 8.777434 7.672726 38 H 8.977526 10.066463 10.546194 10.052900 9.004661 39 H 11.041187 12.021449 12.331958 11.749551 10.791347 40 H 9.894613 10.590920 10.412867 9.552590 8.817904 41 H 7.491137 8.275763 8.192067 7.338494 6.480722 42 H 4.065610 5.019723 5.101871 4.180160 2.924759 43 H 4.458495 5.693372 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414802 6.329724 5.216616 4.263463 2.792919 29 C 6.471145 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853321 10.012241 11.356738 33 H 4.650646 5.280666 6.621971 7.226273 8.671574 34 H 3.871157 4.583461 6.218052 6.559877 7.927899 35 H 6.001882 7.050703 9.126767 8.863426 9.893435 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206451 4.843943 2.713279 2.746493 2.167053 39 H 8.156373 6.874544 5.057717 4.652330 3.404218 40 H 6.952548 6.189788 5.916055 4.624014 3.405215 41 H 4.474665 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896506 6.103103 5.912476 7.107355 43 H 2.774748 3.498374 5.227450 5.401918 6.716448 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495570 13.745700 13.962546 12.959636 11.630343 33 H 9.524534 10.875738 11.432055 10.739868 9.370670 34 H 8.925907 10.206861 10.590862 9.772331 8.428685 35 H 11.131326 12.154846 12.072775 10.946694 9.804977 36 H 6.253649 7.325370 7.313213 6.220980 4.921861 37 H 2.885788 4.219175 5.267755 5.307461 4.318578 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313231 9.463135 9.570172 8.548673 7.261378 43 H 7.728305 8.978098 9.333040 8.520566 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850745 4.163917 0.000000 34 H 11.976967 5.218756 3.846247 0.000000 35 H 13.277916 6.134402 7.332248 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509916 5.819176 37 H 6.599372 10.693903 7.232781 6.964330 10.051254 38 H 4.576851 12.497776 9.255584 8.835389 11.406620 39 H 2.671842 14.632208 11.594121 11.015892 13.117292 40 H 2.674210 13.300938 11.368319 10.294084 11.072103 41 H 4.594478 10.880499 8.940875 7.885343 8.953246 42 H 10.893348 4.585137 3.830339 4.538534 6.140803 43 H 10.707455 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544390 6.333039 4.960388 4.305216 0.000000 41 H 4.111617 4.802824 4.302178 4.958979 2.478976 42 H 2.670458 7.078025 8.488035 10.397785 8.884604 43 H 3.317052 6.056947 7.692521 9.801888 9.050166 41 42 43 41 H 0.000000 42 H 6.518600 0.000000 43 H 6.679032 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167035 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960143142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000045 0.000025 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2411 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 944 576. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000800 0.000000139 0.000000296 2 9 -0.000001456 -0.000001370 0.000000702 3 9 -0.000001246 -0.000000131 -0.000000603 4 8 -0.000000080 -0.000000087 0.000000013 5 1 -0.000000104 -0.000000352 0.000000346 6 7 -0.000001061 0.000000021 -0.000000654 7 7 -0.000001336 0.000000066 -0.000000824 8 7 -0.000000836 0.000000167 -0.000000695 9 7 0.000000483 0.000000192 0.000000047 10 7 0.000002100 0.000000675 0.000000396 11 6 -0.000001497 -0.000000028 -0.000000790 12 6 -0.000000727 0.000000136 -0.000000481 13 6 -0.000000600 0.000000280 -0.000000612 14 6 -0.000000412 -0.000000099 -0.000000137 15 6 -0.000000865 -0.000000415 0.000000015 16 6 -0.000000962 -0.000000759 0.000000285 17 6 -0.000001369 -0.000001008 0.000000409 18 6 -0.000001706 -0.000001062 0.000000241 19 6 -0.000001701 -0.000000790 -0.000000123 20 6 -0.000001197 -0.000000357 -0.000000199 21 6 -0.000000175 0.000000083 -0.000000226 22 6 0.000000270 0.000000064 0.000000100 23 6 0.000001194 0.000000232 0.000000373 24 6 0.000000974 0.000000263 0.000000309 25 6 0.000001198 0.000000373 0.000000261 26 6 0.000001715 0.000000452 0.000000443 27 6 0.000001939 0.000000512 0.000000482 28 6 0.000001682 0.000000506 0.000000322 29 6 0.000001176 0.000000439 0.000000165 30 6 0.000000945 0.000000302 0.000000112 31 6 0.000001881 0.000000639 0.000000470 32 1 -0.000001847 -0.000000108 -0.000000919 33 1 -0.000000328 0.000000165 -0.000000376 34 1 -0.000000713 -0.000000764 0.000000449 35 1 -0.000002039 -0.000001327 0.000000362 36 1 -0.000000414 0.000000072 -0.000000285 37 1 0.000001550 0.000000266 0.000000554 38 1 0.000001924 0.000000460 0.000000585 39 1 0.000002337 0.000000599 0.000000643 40 1 0.000000948 0.000000427 0.000000064 41 1 0.000000546 0.000000272 0.000000003 42 1 -0.000000771 0.000000360 -0.000000834 43 1 -0.000000220 0.000000495 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000022 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 55 DE= -3.64D-12 DEPred=-3.85D-12 R= 9.45D-01 Trust test= 9.45D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00262 0.00396 0.00444 0.00632 Eigenvalues --- 0.01168 0.01511 0.01550 0.01711 0.01799 Eigenvalues --- 0.01832 0.01850 0.01903 0.02056 0.02074 Eigenvalues --- 0.02075 0.02119 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02197 0.02210 0.02216 0.02256 Eigenvalues --- 0.02342 0.02433 0.02462 0.02501 0.02528 Eigenvalues --- 0.02634 0.04254 0.04512 0.04974 0.05502 Eigenvalues --- 0.05645 0.06301 0.06595 0.07107 0.07411 Eigenvalues --- 0.07633 0.08442 0.09355 0.11713 0.12676 Eigenvalues --- 0.15036 0.15685 0.15813 0.15931 0.15977 Eigenvalues --- 0.16000 0.16006 0.16008 0.16044 0.16155 Eigenvalues --- 0.16205 0.16395 0.18826 0.21080 0.22042 Eigenvalues --- 0.22681 0.23011 0.23153 0.23701 0.23742 Eigenvalues --- 0.23859 0.24229 0.24632 0.24801 0.24993 Eigenvalues --- 0.25065 0.25273 0.25840 0.25967 0.26428 Eigenvalues --- 0.27667 0.28738 0.32199 0.33470 0.34343 Eigenvalues --- 0.34422 0.34884 0.34988 0.35242 0.35333 Eigenvalues --- 0.35366 0.35393 0.35449 0.35563 0.35823 Eigenvalues --- 0.35872 0.36018 0.36457 0.37090 0.40345 Eigenvalues --- 0.40539 0.40934 0.41342 0.41947 0.42500 Eigenvalues --- 0.43240 0.44482 0.44939 0.45761 0.45995 Eigenvalues --- 0.46558 0.46635 0.46835 0.47326 0.48683 Eigenvalues --- 0.49457 0.50832 0.51697 0.52438 0.52619 Eigenvalues --- 0.53921 0.54469 0.55040 0.56452 0.57360 Eigenvalues --- 0.60249 0.66288 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.15526125D-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= 8.22365479D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03760 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41229 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00001 0.00001 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17861 -0.00000 0.00000 0.00001 0.00001 -2.17860 D44 1.02084 -0.00000 0.00000 0.00001 0.00001 1.02085 D45 0.09630 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0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08993 -0.00000 0.00000 -0.00007 -0.00007 -3.09000 D80 0.05226 -0.00000 0.00000 -0.00007 -0.00007 0.05219 D81 0.06228 -0.00000 0.00000 -0.00007 -0.00007 0.06221 D82 -3.07871 -0.00000 0.00000 -0.00007 -0.00007 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.020412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199685 5.353760 7.722906 2 9 0 -0.353527 7.414106 1.484388 3 9 0 2.963310 10.151450 4.811896 4 8 0 2.740281 5.924218 5.048017 5 1 0 1.794837 5.733456 4.986843 6 7 0 5.151500 6.093411 1.618917 7 7 0 4.904627 8.153383 2.518816 8 7 0 4.749090 7.200260 3.462763 9 7 0 1.888319 7.724064 8.746887 10 7 0 -0.113426 9.155273 15.937382 11 6 0 5.144335 7.439331 1.434985 12 6 0 4.894514 5.982191 2.908578 13 6 0 4.423725 7.547768 4.821982 14 6 0 2.926514 7.315733 5.137600 15 6 0 2.019884 8.094268 4.129287 16 6 0 1.196832 7.390915 3.244518 17 6 0 0.432049 8.102546 2.332744 18 6 0 0.409434 9.498735 2.320018 19 6 0 1.253614 10.187262 3.171579 20 6 0 2.052426 9.486095 4.033088 21 6 0 2.575595 7.839578 6.472956 22 6 0 2.212813 7.118830 7.595199 23 6 0 1.762091 5.501670 9.342434 24 6 0 1.641637 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062480 6.428580 12.129246 27 6 0 0.707158 6.896656 13.383986 28 6 0 0.552433 8.273068 13.593221 29 6 0 0.757215 9.172981 12.538530 30 6 0 1.111772 8.694499 11.288486 31 6 0 0.185235 8.759840 14.886354 32 1 0 5.327069 7.908266 0.477483 33 1 0 4.806019 5.068106 3.477517 34 1 0 1.175386 6.308200 3.204911 35 1 0 -0.315159 9.996468 1.675677 36 1 0 2.591975 8.917315 6.599778 37 1 0 1.604538 4.619033 9.947619 38 1 0 1.182048 5.359788 11.989187 39 1 0 0.550219 6.202917 14.202489 40 1 0 0.637067 10.238039 12.704112 41 1 0 1.271654 9.382213 10.465769 42 1 0 4.678253 8.595890 4.964095 43 1 0 5.011952 6.930230 5.505232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048619 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439284 4.573249 0.966435 0.000000 6 N 6.820482 5.662831 5.608116 4.195394 4.768614 7 N 6.499012 5.409691 3.608213 4.006299 4.649517 8 N 5.296966 5.476896 3.703875 2.859480 3.633449 9 N 2.600736 7.606960 4.746784 4.200824 4.255489 10 N 9.342355 14.559476 11.585988 11.711602 11.630331 11 C 7.249725 5.498141 4.849329 4.596634 5.171542 12 C 5.552907 5.623222 4.973418 3.036656 3.740194 13 C 4.263260 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521802 16 C 5.021123 2.345679 3.632860 2.790348 2.477999 17 C 6.303508 1.345655 4.092857 4.176812 3.809727 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693300 22 C 1.769733 6.634403 4.184113 2.862422 2.982865 23 C 1.684113 8.359554 6.602208 4.424638 4.361876 24 C 2.559647 8.498659 6.067835 4.892954 4.870499 25 C 3.989778 9.719731 7.073191 6.352115 6.306128 26 C 4.675929 10.783754 8.427130 7.294738 7.213422 27 C 6.054420 11.957978 9.442703 8.635254 8.546817 28 C 6.759912 12.173021 9.297974 9.128214 9.058860 29 C 6.313272 11.248175 8.094759 8.402071 8.362712 30 C 5.005742 9.995341 6.891814 7.019255 6.996074 31 C 8.183787 13.480132 10.542721 10.552814 10.476169 32 H 8.294708 5.790269 5.422764 5.614063 6.127054 33 H 4.989780 6.008094 5.569248 2.732521 3.433362 34 H 4.729949 2.553587 4.533171 2.448137 1.972139 35 H 8.027962 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657040 37 H 2.417307 9.125390 7.670042 5.196107 5.087971 38 H 4.385975 10.813372 8.811720 7.136281 7.039031 39 H 6.739941 12.807569 10.468866 9.416921 9.311154 40 H 7.149152 11.611980 8.228364 9.035948 9.010435 41 H 4.961147 9.337016 5.951445 6.592923 6.603467 42 H 4.926028 6.230874 2.320336 3.301608 4.063021 43 H 3.913078 6.722327 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031612 0.000000 10 N 15.559977 14.361148 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793907 14.314246 13 C 3.592274 2.429529 1.440174 4.675921 12.112883 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484685 3.304369 2.948231 4.634284 12.046072 16 C 4.468276 3.854315 3.564059 5.555647 12.881714 17 C 5.178744 4.476736 4.552790 6.588262 13.656206 18 C 5.880048 4.696409 5.041971 6.829437 13.631726 19 C 5.862072 4.229972 4.607094 6.128153 12.880199 20 C 5.190644 3.493450 3.580825 5.035036 12.104238 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738198 5.838308 4.849367 1.340891 8.896657 23 C 8.455233 7.966736 6.810132 2.304266 7.769152 24 C 8.866283 8.018658 7.000691 1.337840 6.855097 25 C 10.289015 9.327625 8.364668 2.436104 5.384586 26 C 11.282705 10.492732 9.449578 3.714922 4.829027 27 C 12.602152 11.715376 10.717279 4.856175 3.506357 28 C 13.011006 11.899512 11.017670 5.056971 2.591668 29 C 12.166817 10.891982 10.109216 4.213705 3.508636 30 C 10.797482 9.570040 8.758126 2.829222 4.829665 31 C 14.415218 13.251281 12.399979 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436621 33 H 2.150582 3.232300 2.132965 6.582806 14.005503 34 H 4.286139 4.216950 3.692372 5.764238 13.110403 35 H 6.717249 5.599465 6.054673 7.747332 14.287916 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171805 8.863935 7.655345 3.341183 7.707537 38 H 11.128219 10.552237 9.423961 4.074448 5.627806 39 H 13.398882 12.620357 11.574408 5.819621 3.488078 40 H 12.666475 11.238244 10.561220 4.852354 3.491369 41 H 10.204715 8.823978 8.117609 2.466636 5.648761 42 H 4.204352 2.495285 2.051049 4.780515 11.986915 43 H 3.977836 3.228979 2.076944 4.571168 11.834275 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258818 1.547610 0.000000 15 C 4.177367 3.770211 2.560652 1.563582 0.000000 16 C 4.342756 3.971172 3.595252 2.565387 1.398191 17 C 4.842671 4.974041 4.736830 3.835185 2.397678 18 C 5.238675 5.729610 5.116702 4.363480 2.799917 19 C 5.069970 5.568478 4.443013 3.861284 2.425902 20 C 4.527613 4.649659 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572514 2.566697 3.605724 23 C 8.815999 7.171992 5.630745 4.725180 5.827943 24 C 9.020058 7.602983 5.681669 4.787967 5.746606 25 C 10.384108 9.028338 7.001464 6.157608 7.021806 26 C 11.491317 9.995222 8.120755 7.290046 8.227422 27 C 12.757808 11.318320 9.356534 8.550091 9.423745 28 C 13.023187 11.758545 9.614968 8.834607 9.578697 29 C 12.064040 10.956019 8.696535 7.932779 8.571657 30 C 10.720470 9.585854 7.355249 6.559548 7.241482 31 C 14.397074 13.166615 10.987515 10.229284 10.932676 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367528 4.164734 34 H 4.490506 3.745131 3.834469 2.795864 2.181212 35 H 6.033486 6.691424 6.192931 5.447907 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641016 7.888615 6.541977 5.670634 6.789901 38 H 11.463655 9.829916 8.164836 7.335743 8.364052 39 H 13.625115 12.102646 10.237508 9.437020 10.354058 40 H 12.455579 11.497416 9.149006 8.428140 8.946259 41 H 10.016362 9.044136 6.719603 5.949646 6.509197 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766800 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476011 5.642008 6.061655 5.468432 4.279989 23 C 6.408849 7.594032 8.192713 7.764842 6.644478 24 C 6.519510 7.596137 7.962527 7.366981 6.288563 25 C 7.823646 8.809534 9.055682 8.400699 7.402339 26 C 8.937703 9.958467 10.299189 9.716174 8.710693 27 C 10.163311 11.120243 11.369734 10.743369 9.795624 28 C 10.406206 11.262412 11.340539 10.619154 9.752824 29 C 9.473525 10.266919 10.229616 9.434773 8.609190 30 C 8.149355 9.000985 9.031804 8.254249 7.358821 31 C 11.765612 12.573228 12.590037 11.849680 11.036631 32 H 4.998298 5.238411 5.487045 5.389342 5.084796 33 H 4.298367 5.445176 6.348247 6.238504 5.235414 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265062 8.455526 9.133459 8.777417 7.672717 38 H 8.977468 10.066385 10.546120 10.052852 9.004636 39 H 11.041131 12.021372 12.331884 11.749500 10.791320 40 H 9.894614 10.590922 10.412867 9.552586 8.817898 41 H 7.491151 8.275783 8.192085 7.338504 6.480724 42 H 4.065612 5.019726 5.101872 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853331 10.012248 11.356744 33 H 4.650645 5.280672 6.621988 7.226287 8.671589 34 H 3.871152 4.583449 6.218030 6.559855 7.927874 35 H 6.001876 7.050687 9.126738 8.863394 9.893395 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206459 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874547 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103118 5.912490 7.107369 43 H 2.774750 3.498387 5.227475 5.401941 6.716472 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495590 13.745718 13.962551 12.959626 11.630334 33 H 9.524568 10.875771 11.432071 10.739868 9.370668 34 H 8.925861 10.206815 10.590834 9.772321 8.428680 35 H 11.131255 12.154772 12.072725 10.946675 9.804966 36 H 6.253653 7.325373 7.313210 6.220972 4.921852 37 H 2.885790 4.219179 5.267761 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313269 9.463169 9.570185 8.548663 7.261366 43 H 7.728360 8.978148 9.333065 8.520563 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850762 4.163917 0.000000 34 H 11.976937 5.218768 3.846250 0.000000 35 H 13.277863 6.134410 7.332247 4.261878 0.000000 36 H 8.630443 6.780959 5.428343 4.509913 5.819173 37 H 6.599379 10.693913 7.232798 6.964307 10.051223 38 H 4.576850 12.497811 9.255634 8.835328 11.406530 39 H 2.671842 14.632235 11.594164 11.015835 13.117200 40 H 2.674210 13.300918 11.368308 10.294087 11.072104 41 H 4.594478 10.880476 8.940857 7.885358 8.953268 42 H 10.893361 4.585136 3.830339 4.538538 6.140804 43 H 10.707479 5.131678 2.760714 4.516374 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609813 2.212513 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544378 6.333046 4.960388 4.305216 0.000000 41 H 4.111602 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078039 8.488093 10.397832 8.884577 43 H 3.317051 6.056971 7.692602 9.801955 9.050143 41 42 43 41 H 0.000000 42 H 6.518561 0.000000 43 H 6.678995 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963528934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000070 -0.000040 0.000023 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2027 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 0.000000130 0.000000306 2 9 -0.000001438 -0.000001359 0.000000701 3 9 -0.000001195 -0.000000101 -0.000000589 4 8 -0.000000033 -0.000000152 0.000000074 5 1 -0.000000109 -0.000000342 0.000000380 6 7 -0.000001076 -0.000000017 -0.000000683 7 7 -0.000001411 -0.000000008 -0.000000850 8 7 -0.000000798 0.000000148 -0.000000660 9 7 0.000000477 0.000000165 0.000000006 10 7 0.000002115 0.000000671 0.000000396 11 6 -0.000001432 0.000000065 -0.000000801 12 6 -0.000000735 0.000000187 -0.000000443 13 6 -0.000000578 0.000000225 -0.000000570 14 6 -0.000000486 0.000000102 -0.000000243 15 6 -0.000000804 -0.000000594 0.000000079 16 6 -0.000000987 -0.000000677 0.000000244 17 6 -0.000001390 -0.000001008 0.000000424 18 6 -0.000001708 -0.000001148 0.000000191 19 6 -0.000001694 -0.000000687 -0.000000110 20 6 -0.000001276 -0.000000372 -0.000000216 21 6 -0.000000182 -0.000000033 -0.000000178 22 6 0.000000353 0.000000171 0.000000119 23 6 0.000001214 0.000000230 0.000000367 24 6 0.000000870 0.000000259 0.000000293 25 6 0.000001236 0.000000372 0.000000268 26 6 0.000001735 0.000000447 0.000000441 27 6 0.000001957 0.000000627 0.000000519 28 6 0.000001685 0.000000489 0.000000315 29 6 0.000001126 0.000000399 0.000000232 30 6 0.000000940 0.000000306 0.000000113 31 6 0.000001883 0.000000618 0.000000389 32 1 -0.000001837 -0.000000115 -0.000000939 33 1 -0.000000329 0.000000169 -0.000000372 34 1 -0.000000716 -0.000000755 0.000000454 35 1 -0.000002051 -0.000001326 0.000000357 36 1 -0.000000421 0.000000070 -0.000000296 37 1 0.000001578 0.000000276 0.000000584 38 1 0.000001974 0.000000430 0.000000546 39 1 0.000002353 0.000000603 0.000000635 40 1 0.000000935 0.000000415 0.000000054 41 1 0.000000529 0.000000273 -0.000000017 42 1 -0.000000757 0.000000355 -0.000000825 43 1 -0.000000217 0.000000494 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000830 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 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 56 DE= 2.77D-11 DEPred=-1.02D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00255 0.00409 0.00446 0.00652 Eigenvalues --- 0.01173 0.01511 0.01541 0.01711 0.01796 Eigenvalues --- 0.01812 0.01845 0.01943 0.02064 0.02074 Eigenvalues --- 0.02076 0.02114 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02195 0.02210 0.02217 0.02252 Eigenvalues --- 0.02333 0.02435 0.02460 0.02504 0.02529 Eigenvalues --- 0.02645 0.04254 0.04540 0.04971 0.05505 Eigenvalues --- 0.05653 0.06350 0.06605 0.07094 0.07413 Eigenvalues --- 0.07639 0.08441 0.09365 0.11644 0.12673 Eigenvalues --- 0.15008 0.15699 0.15814 0.15926 0.15981 Eigenvalues --- 0.15999 0.16005 0.16008 0.16048 0.16156 Eigenvalues --- 0.16210 0.16404 0.18814 0.21155 0.22042 Eigenvalues --- 0.22678 0.23006 0.23141 0.23695 0.23793 Eigenvalues --- 0.23864 0.24233 0.24625 0.24785 0.24998 Eigenvalues --- 0.25075 0.25265 0.25841 0.26001 0.26416 Eigenvalues --- 0.27648 0.28733 0.32171 0.33444 0.34349 Eigenvalues --- 0.34420 0.34887 0.34988 0.35242 0.35332 Eigenvalues --- 0.35367 0.35394 0.35449 0.35563 0.35824 Eigenvalues --- 0.35874 0.36012 0.36531 0.37116 0.40348 Eigenvalues --- 0.40587 0.40992 0.41319 0.41972 0.42499 Eigenvalues --- 0.43228 0.44489 0.44964 0.45757 0.46078 Eigenvalues --- 0.46558 0.46636 0.46854 0.47302 0.48711 Eigenvalues --- 0.49476 0.50818 0.51707 0.52431 0.52626 Eigenvalues --- 0.53921 0.54462 0.55048 0.56454 0.57308 Eigenvalues --- 0.60218 0.66257 1.27028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.21774413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48462 0.51538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34431 0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00381 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-9.208052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199668 5.353761 7.722902 2 9 0 -0.353515 7.414124 1.484368 3 9 0 2.963314 10.151450 4.811899 4 8 0 2.740265 5.924219 5.048014 5 1 0 1.794819 5.733462 4.986840 6 7 0 5.151503 6.093399 1.618927 7 7 0 4.904631 8.153372 2.518822 8 7 0 4.749088 7.200251 3.462770 9 7 0 1.888311 7.724065 8.746886 10 7 0 -0.113411 9.155267 15.937390 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894511 5.982181 2.908587 13 6 0 4.423718 7.547760 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129282 16 6 0 1.196834 7.390925 3.244507 17 6 0 0.432059 8.102560 2.332730 18 6 0 0.409448 9.498750 2.320006 19 6 0 1.253626 10.187272 3.171573 20 6 0 2.052432 9.486101 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212800 7.118832 7.595197 23 6 0 1.762080 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062524 6.428582 12.129257 27 6 0 0.707205 6.896656 13.383999 28 6 0 0.552440 8.273065 13.593226 29 6 0 0.757177 9.172976 12.538524 30 6 0 1.111731 8.694496 11.288478 31 6 0 0.185247 8.759835 14.886360 32 1 0 5.327080 7.908252 0.477491 33 1 0 4.806012 5.068097 3.477527 34 1 0 1.175385 6.308210 3.204899 35 1 0 -0.315139 9.996486 1.675662 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604523 4.619035 9.947617 38 1 0 1.182126 5.359793 11.989204 39 1 0 0.550302 6.202918 14.202509 40 1 0 0.636998 10.238031 12.704100 41 1 0 1.271579 9.382209 10.465754 42 1 0 4.678252 8.595881 4.964102 43 1 0 5.011939 6.930218 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768618 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559501 11.585990 11.711602 11.630332 11 C 7.249721 5.498135 4.849333 4.596632 5.171543 12 C 5.552902 5.623223 4.973422 3.036657 3.740199 13 C 4.263254 5.829196 2.985312 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498674 6.067835 4.892954 4.870499 25 C 3.989777 9.719749 7.073191 6.352115 6.306129 26 C 4.675928 10.783790 8.427128 7.294737 7.213430 27 C 6.054418 11.958014 9.442702 8.635253 8.546824 28 C 6.759911 12.173043 9.297976 9.128214 9.058861 29 C 6.313271 11.248180 8.094763 8.402070 8.362708 30 C 5.005742 9.995342 6.891818 7.019255 6.996068 31 C 8.183786 13.480155 10.542724 10.552814 10.476170 32 H 8.294704 5.790261 5.422768 5.614061 6.127055 33 H 4.989774 6.008098 5.569252 2.732524 3.433369 34 H 4.729956 2.553587 4.533170 2.448137 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417307 9.125405 7.670042 5.196106 5.087973 38 H 4.385973 10.813420 8.811715 7.136280 7.039043 39 H 6.739939 12.807616 10.468863 9.416920 9.311164 40 H 7.149151 11.611975 8.228371 9.035948 9.010427 41 H 4.961147 9.337000 5.951452 6.592923 6.603456 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854309 3.564057 5.555655 12.881728 17 C 5.178745 4.476731 4.552790 6.588272 13.656226 18 C 5.880052 4.696407 5.041972 6.829445 13.631746 19 C 5.862077 4.229972 4.607097 6.128159 12.880214 20 C 5.190648 3.493451 3.580827 5.035040 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492719 9.449562 3.714921 4.829027 27 C 12.602139 11.715365 10.717265 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056972 2.591668 29 C 12.166819 10.891987 10.109219 4.213707 3.508636 30 C 10.797485 9.570045 8.758130 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764246 13.110417 35 H 6.717252 5.599463 6.054674 7.747342 14.287940 36 H 6.271729 4.752495 4.176397 2.555202 9.724542 37 H 9.171799 8.863929 7.655338 3.341183 7.707534 38 H 11.128198 10.552216 9.423937 4.074446 5.627806 39 H 13.398865 12.620340 11.574389 5.819620 3.488078 40 H 12.666483 11.238255 10.561230 4.852356 3.491369 41 H 10.204725 8.823991 8.117622 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977835 3.228980 2.076943 4.571160 11.834263 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971173 3.595251 2.565387 1.398191 17 C 4.842667 4.974043 4.736830 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021813 26 C 11.491305 9.995207 8.120737 7.290044 8.227433 27 C 12.757797 11.318306 9.356518 8.550089 9.423756 28 C 13.023183 11.758539 9.614961 8.834608 9.578705 29 C 12.064044 10.956021 8.696538 7.932781 8.571661 30 C 10.720475 9.585857 7.355254 6.559551 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834466 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888608 6.541970 5.670634 6.789906 38 H 11.463636 9.829892 8.164809 7.335738 8.364065 39 H 13.625100 12.102626 10.237487 9.437017 10.354071 40 H 12.455589 11.497424 9.149017 8.428144 8.946260 41 H 10.016374 9.044147 6.719619 5.949650 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061661 5.468436 4.279991 23 C 6.408859 7.594044 8.192723 7.764849 6.644482 24 C 6.519520 7.596149 7.962538 7.366989 6.288568 25 C 7.823658 8.809549 9.055696 8.400708 7.402345 26 C 8.937725 9.958495 10.299216 9.716191 8.710703 27 C 10.163333 11.120272 11.369762 10.743387 9.795634 28 C 10.406219 11.262430 11.340557 10.619167 9.752831 29 C 9.473529 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000987 9.031806 8.254251 7.358824 31 C 11.765626 12.573247 12.590056 11.849694 11.036640 32 H 4.998293 5.238406 5.487044 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265072 8.455538 9.133470 8.777424 7.672720 38 H 8.977497 10.066423 10.546155 10.052874 9.004648 39 H 11.041158 12.021409 12.331919 11.749523 10.791333 40 H 9.894612 10.590919 10.412863 9.552585 8.817900 41 H 7.491142 8.275770 8.192073 7.338496 6.480721 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547506 4.970242 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597046 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671582 34 H 3.871154 4.583455 6.218040 6.559865 7.927886 35 H 6.001878 7.050693 9.126750 8.863407 9.893411 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774768 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103111 5.912483 7.107362 43 H 2.774749 3.498381 5.227463 5.401929 6.716460 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495580 13.745708 13.962549 12.959631 11.630339 33 H 9.524550 10.875754 11.432063 10.739868 9.370670 34 H 8.925883 10.206837 10.590847 9.772325 8.428681 35 H 11.131287 12.154805 12.072746 10.946680 9.804967 36 H 6.253651 7.325371 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313250 9.463152 9.570178 8.548669 7.261373 43 H 7.728332 8.978123 9.333053 8.520565 7.195147 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218760 3.846253 0.000000 35 H 13.277885 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599375 10.693908 7.232790 6.964318 10.051235 38 H 4.576851 12.497793 9.255609 8.835359 11.406572 39 H 2.671842 14.632221 11.594142 11.015863 13.117243 40 H 2.674210 13.300929 11.368314 10.294085 11.072098 41 H 4.594478 10.880488 8.940867 7.885349 8.953252 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707467 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544384 6.333042 4.960388 4.305216 0.000000 41 H 4.111609 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078032 8.488064 10.397808 8.884591 43 H 3.317052 6.056960 7.692561 9.801921 9.050156 41 42 43 41 H 0.000000 42 H 6.518581 0.000000 43 H 6.679015 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961901276 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000037 0.000021 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2381 1522. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2442 2008. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000774 0.000000120 0.000000291 2 9 -0.000001454 -0.000001365 0.000000712 3 9 -0.000001212 -0.000000096 -0.000000578 4 8 -0.000000103 -0.000000117 0.000000071 5 1 -0.000000071 -0.000000353 0.000000356 6 7 -0.000001093 0.000000031 -0.000000604 7 7 -0.000001342 0.000000087 -0.000000845 8 7 -0.000000854 0.000000163 -0.000000640 9 7 0.000000468 0.000000191 0.000000071 10 7 0.000002097 0.000000679 0.000000408 11 6 -0.000001467 -0.000000046 -0.000000803 12 6 -0.000000699 0.000000105 -0.000000559 13 6 -0.000000567 0.000000276 -0.000000609 14 6 -0.000000427 -0.000000058 -0.000000173 15 6 -0.000000894 -0.000000396 -0.000000037 16 6 -0.000000953 -0.000000746 0.000000303 17 6 -0.000001385 -0.000001060 0.000000405 18 6 -0.000001726 -0.000001038 0.000000224 19 6 -0.000001657 -0.000000761 -0.000000099 20 6 -0.000001259 -0.000000418 -0.000000231 21 6 -0.000000176 0.000000047 -0.000000158 22 6 0.000000307 0.000000098 0.000000041 23 6 0.000001182 0.000000237 0.000000405 24 6 0.000000952 0.000000253 0.000000255 25 6 0.000001210 0.000000352 0.000000283 26 6 0.000001717 0.000000448 0.000000451 27 6 0.000001947 0.000000512 0.000000489 28 6 0.000001671 0.000000521 0.000000346 29 6 0.000001167 0.000000436 0.000000156 30 6 0.000000940 0.000000333 0.000000135 31 6 0.000001900 0.000000616 0.000000406 32 1 -0.000001849 -0.000000106 -0.000000906 33 1 -0.000000325 0.000000180 -0.000000379 34 1 -0.000000704 -0.000000750 0.000000446 35 1 -0.000002033 -0.000001327 0.000000350 36 1 -0.000000410 0.000000062 -0.000000299 37 1 0.000001565 0.000000280 0.000000560 38 1 0.000001940 0.000000458 0.000000576 39 1 0.000002340 0.000000603 0.000000637 40 1 0.000000945 0.000000423 0.000000061 41 1 0.000000541 0.000000269 0.000000002 42 1 -0.000000782 0.000000352 -0.000000830 43 1 -0.000000221 0.000000503 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000007 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 DE= 2.14D-11 DEPred=-9.21D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00260 0.00398 0.00445 0.00629 Eigenvalues --- 0.01165 0.01513 0.01547 0.01711 0.01799 Eigenvalues --- 0.01831 0.01852 0.01903 0.02057 0.02075 Eigenvalues --- 0.02076 0.02120 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02197 0.02210 0.02216 0.02258 Eigenvalues --- 0.02342 0.02434 0.02462 0.02502 0.02528 Eigenvalues --- 0.02635 0.04252 0.04518 0.04973 0.05502 Eigenvalues --- 0.05650 0.06301 0.06598 0.07118 0.07413 Eigenvalues --- 0.07635 0.08442 0.09359 0.11729 0.12679 Eigenvalues --- 0.15055 0.15691 0.15815 0.15933 0.15979 Eigenvalues --- 0.16000 0.16005 0.16008 0.16048 0.16156 Eigenvalues --- 0.16212 0.16390 0.18844 0.21089 0.22043 Eigenvalues --- 0.22682 0.23012 0.23159 0.23696 0.23762 Eigenvalues --- 0.23856 0.24231 0.24632 0.24796 0.24992 Eigenvalues --- 0.25067 0.25282 0.25841 0.25986 0.26414 Eigenvalues --- 0.27667 0.28741 0.32210 0.33488 0.34346 Eigenvalues --- 0.34431 0.34883 0.34989 0.35242 0.35333 Eigenvalues --- 0.35366 0.35392 0.35449 0.35565 0.35825 Eigenvalues --- 0.35873 0.36018 0.36484 0.37082 0.40371 Eigenvalues --- 0.40542 0.40938 0.41329 0.41960 0.42500 Eigenvalues --- 0.43244 0.44497 0.44937 0.45758 0.46017 Eigenvalues --- 0.46557 0.46635 0.46827 0.47331 0.48710 Eigenvalues --- 0.49466 0.50875 0.51690 0.52442 0.52612 Eigenvalues --- 0.53934 0.54460 0.55032 0.56429 0.57361 Eigenvalues --- 0.60262 0.66328 1.27024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.17206874D-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= 7.86823466D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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0.09629 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19649 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22987 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10824 -0.00000 0.00000 0.00000 0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 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-0.00003 -0.00003 0.06222 D82 -3.07875 -0.00000 0.00000 -0.00003 -0.00003 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.816900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199681 5.353760 7.722905 2 9 0 -0.353524 7.414108 1.484383 3 9 0 2.963309 10.151450 4.811896 4 8 0 2.740278 5.924218 5.048016 5 1 0 1.794833 5.733457 4.986843 6 7 0 5.151502 6.093409 1.618920 7 7 0 4.904628 8.153381 2.518817 8 7 0 4.749090 7.200259 3.462765 9 7 0 1.888317 7.724064 8.746886 10 7 0 -0.113421 9.155271 15.937384 11 6 0 5.144336 7.439329 1.434987 12 6 0 4.894515 5.982190 2.908581 13 6 0 4.423723 7.547767 4.821984 14 6 0 2.926511 7.315733 5.137600 15 6 0 2.019884 8.094269 4.129286 16 6 0 1.196833 7.390916 3.244515 17 6 0 0.432051 8.102548 2.332741 18 6 0 0.409435 9.498737 2.320015 19 6 0 1.253615 10.187263 3.171577 20 6 0 2.052426 9.486096 4.033087 21 6 0 2.575592 7.839578 6.472955 22 6 0 2.212809 7.118831 7.595198 23 6 0 1.762089 5.501671 9.342433 24 6 0 1.641635 6.846400 9.726003 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062487 6.428581 12.129248 27 6 0 0.707165 6.896656 13.383988 28 6 0 0.552435 8.273067 13.593223 29 6 0 0.757210 9.172980 12.538529 30 6 0 1.111766 8.694499 11.288485 31 6 0 0.185239 8.759839 14.886355 32 1 0 5.327071 7.908264 0.477485 33 1 0 4.806020 5.068105 3.477520 34 1 0 1.175386 6.308202 3.204909 35 1 0 -0.315156 9.996471 1.675674 36 1 0 2.591972 8.917315 6.599777 37 1 0 1.604535 4.619033 9.947619 38 1 0 1.182059 5.359789 11.989189 39 1 0 0.550232 6.202917 14.202492 40 1 0 0.637058 10.238037 12.704111 41 1 0 1.271643 9.382213 10.465767 42 1 0 4.678253 8.595889 4.964097 43 1 0 5.011949 6.930228 5.505234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820481 5.662832 5.608117 4.195394 4.768616 7 N 6.499011 5.409689 3.608213 4.006298 4.649516 8 N 5.296965 5.476896 3.703876 2.859480 3.633449 9 N 2.600736 7.606963 4.746784 4.200824 4.255489 10 N 9.342355 14.559483 11.585989 11.711603 11.630331 11 C 7.249724 5.498140 4.849329 4.596633 5.171542 12 C 5.552907 5.623224 4.973419 3.036657 3.740196 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.478000 17 C 6.303509 1.345655 4.092857 4.176812 3.809728 18 C 7.041096 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634404 4.184113 2.862422 2.982865 23 C 1.684113 8.359557 6.602208 4.424638 4.361876 24 C 2.559647 8.498662 6.067836 4.892954 4.870499 25 C 3.989777 9.719735 7.073191 6.352115 6.306128 26 C 4.675928 10.783761 8.427130 7.294738 7.213423 27 C 6.054419 11.957985 9.442703 8.635254 8.546818 28 C 6.759911 12.173026 9.297975 9.128214 9.058860 29 C 6.313272 11.248178 8.094760 8.402071 8.362712 30 C 5.005742 9.995343 6.891815 7.019256 6.996073 31 C 8.183787 13.480138 10.542722 10.552814 10.476170 32 H 8.294707 5.790267 5.422764 5.614062 6.127054 33 H 4.989779 6.008097 5.569249 2.732523 3.433365 34 H 4.729950 2.553587 4.533170 2.448137 1.972140 35 H 8.027962 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125393 7.670042 5.196107 5.087971 38 H 4.385974 10.813380 8.811719 7.136281 7.039032 39 H 6.739940 12.807577 10.468865 9.416920 9.311155 40 H 7.149152 11.611982 8.228366 9.035948 9.010434 41 H 4.961147 9.337016 5.951447 6.592923 6.603466 42 H 4.926027 6.230874 2.320337 3.301608 4.063021 43 H 3.913076 6.722327 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361147 13.530788 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521211 12 C 1.319711 2.205922 1.346091 6.793907 14.314244 13 C 3.592274 2.429529 1.440174 4.675920 12.112881 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484686 3.304368 2.948232 4.634285 12.046074 16 C 4.468277 3.854314 3.564059 5.555648 12.881717 17 C 5.178745 4.476734 4.552791 6.588264 13.656211 18 C 5.880050 4.696409 5.041972 6.829438 13.631731 19 C 5.862074 4.229972 4.607096 6.128154 12.880203 20 C 5.190645 3.493450 3.580826 5.035037 12.104240 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455231 7.966734 6.810131 2.304266 7.769151 24 C 8.866283 8.018657 7.000689 1.337840 6.855097 25 C 10.289013 9.327624 8.364667 2.436104 5.384586 26 C 11.282703 10.492729 9.449575 3.714921 4.829027 27 C 12.602149 11.715374 10.717276 4.856175 3.506357 28 C 13.011005 11.899511 11.017668 5.056971 2.591668 29 C 12.166817 10.891982 10.109215 4.213706 3.508636 30 C 10.797482 9.570040 8.758126 2.829222 4.829665 31 C 14.415216 13.251280 12.399978 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582806 14.005501 34 H 4.286140 4.216948 3.692372 5.764239 13.110407 35 H 6.717251 5.599465 6.054674 7.747334 14.287922 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171804 8.863933 7.655343 3.341183 7.707536 38 H 11.128215 10.552233 9.423956 4.074448 5.627806 39 H 13.398879 12.620353 11.574404 5.819621 3.488078 40 H 12.666476 11.238245 10.561221 4.852354 3.491369 41 H 10.204716 8.823979 8.117611 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986913 43 H 3.977836 3.228980 2.076943 4.571166 11.834272 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342755 3.971174 3.595252 2.565387 1.398191 17 C 4.842670 4.974043 4.736831 3.835185 2.397678 18 C 5.238676 5.729612 5.116702 4.363480 2.799917 19 C 5.069971 5.568480 4.443014 3.861284 2.425902 20 C 4.527614 4.649660 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572513 2.566697 3.605724 23 C 8.815998 7.171991 5.630744 4.725180 5.827944 24 C 9.020057 7.602982 5.681667 4.787967 5.746607 25 C 10.384107 9.028337 7.001462 6.157608 7.021808 26 C 11.491315 9.995219 8.120751 7.290046 8.227424 27 C 12.757806 11.318317 9.356531 8.550090 9.423747 28 C 13.023186 11.758544 9.614966 8.834607 9.578699 29 C 12.064040 10.956019 8.696534 7.932780 8.571659 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397073 13.166613 10.987513 10.229284 10.932678 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367529 4.164736 34 H 4.490505 3.745132 3.834468 2.795864 2.181212 35 H 6.033487 6.691427 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641014 7.888613 6.541975 5.670635 6.789902 38 H 11.463651 9.829911 8.164831 7.335742 8.364054 39 H 13.625112 12.102642 10.237504 9.437019 10.354060 40 H 12.455581 11.497417 9.149007 8.428141 8.946261 41 H 10.016363 9.044137 6.719605 5.949647 6.509198 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476012 5.642009 6.061656 5.468433 4.279989 23 C 6.408851 7.594034 8.192714 7.764843 6.644479 24 C 6.519512 7.596140 7.962529 7.366982 6.288564 25 C 7.823649 8.809537 9.055685 8.400700 7.402341 26 C 8.937707 9.958472 10.299193 9.716176 8.710695 27 C 10.163315 11.120249 11.369739 10.743372 9.795625 28 C 10.406209 11.262416 11.340543 10.619157 9.752825 29 C 9.473527 10.266921 10.229618 9.434775 8.609191 30 C 8.149357 9.000987 9.031806 8.254250 7.358822 31 C 11.765616 12.573233 12.590041 11.849683 11.036633 32 H 4.998297 5.238410 5.487045 5.389343 5.084797 33 H 4.298370 5.445179 6.348250 6.238507 5.235416 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265064 8.455529 9.133461 8.777418 7.672717 38 H 8.977473 10.066391 10.546125 10.052855 9.004638 39 H 11.041136 12.021379 12.331890 11.749504 10.791323 40 H 9.894615 10.590924 10.412868 9.552587 8.817899 41 H 7.491151 8.275783 8.192085 7.338503 6.480724 42 H 4.065613 5.019726 5.101873 4.180160 2.924758 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471140 5.547506 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809205 9.853329 10.012247 11.356743 33 H 4.650646 5.280672 6.621987 7.226286 8.671587 34 H 3.871152 4.583450 6.218032 6.559857 7.927877 35 H 6.001876 7.050688 9.126740 8.863396 9.893398 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206458 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474656 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896512 6.103116 5.912488 7.107367 43 H 2.774750 3.498386 5.227472 5.401938 6.716469 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495588 13.745716 13.962550 12.959627 11.630334 33 H 9.524564 10.875767 11.432069 10.739867 9.370668 34 H 8.925865 10.206820 10.590837 9.772323 8.428681 35 H 11.131260 12.154778 12.072730 10.946677 9.804967 36 H 6.253653 7.325373 7.313211 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313265 9.463165 9.570183 8.548663 7.261366 43 H 7.728354 8.978143 9.333061 8.520562 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850760 4.163917 0.000000 34 H 11.976941 5.218766 3.846253 0.000000 35 H 13.277868 6.134410 7.332250 4.261878 0.000000 36 H 8.630443 6.780959 5.428344 4.509914 5.819172 37 H 6.599378 10.693912 7.232797 6.964309 10.051225 38 H 4.576850 12.497807 9.255630 8.835333 11.406536 39 H 2.671842 14.632232 11.594160 11.015840 13.117207 40 H 2.674210 13.300920 11.368308 10.294089 11.072105 41 H 4.594478 10.880478 8.940858 7.885358 8.953267 42 H 10.893359 4.585137 3.830339 4.538538 6.140805 43 H 10.707476 5.131678 2.760712 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609812 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544379 6.333046 4.960388 4.305216 0.000000 41 H 4.111603 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078037 8.488088 10.397827 8.884578 43 H 3.317051 6.056969 7.692594 9.801948 9.050144 41 42 43 41 H 0.000000 42 H 6.518563 0.000000 43 H 6.678997 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963073795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000030 -0.000018 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2305 2127. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2485 1737. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 0.000000125 0.000000293 2 9 -0.000001444 -0.000001359 0.000000713 3 9 -0.000001205 -0.000000095 -0.000000582 4 8 -0.000000078 -0.000000127 0.000000075 5 1 -0.000000085 -0.000000350 0.000000366 6 7 -0.000001085 -0.000000005 -0.000000624 7 7 -0.000001376 0.000000060 -0.000000852 8 7 -0.000000830 0.000000140 -0.000000649 9 7 0.000000468 0.000000172 0.000000039 10 7 0.000002105 0.000000677 0.000000408 11 6 -0.000001450 0.000000012 -0.000000799 12 6 -0.000000715 0.000000138 -0.000000512 13 6 -0.000000571 0.000000256 -0.000000585 14 6 -0.000000447 -0.000000000 -0.000000192 15 6 -0.000000852 -0.000000481 0.000000016 16 6 -0.000000976 -0.000000715 0.000000269 17 6 -0.000001386 -0.000001041 0.000000410 18 6 -0.000001724 -0.000001104 0.000000205 19 6 -0.000001671 -0.000000704 -0.000000103 20 6 -0.000001261 -0.000000403 -0.000000220 21 6 -0.000000182 0.000000002 -0.000000150 22 6 0.000000336 0.000000141 0.000000065 23 6 0.000001201 0.000000235 0.000000389 24 6 0.000000923 0.000000263 0.000000263 25 6 0.000001219 0.000000357 0.000000278 26 6 0.000001727 0.000000449 0.000000454 27 6 0.000001960 0.000000568 0.000000503 28 6 0.000001677 0.000000511 0.000000329 29 6 0.000001140 0.000000414 0.000000194 30 6 0.000000931 0.000000325 0.000000132 31 6 0.000001895 0.000000611 0.000000383 32 1 -0.000001843 -0.000000107 -0.000000926 33 1 -0.000000327 0.000000180 -0.000000378 34 1 -0.000000709 -0.000000756 0.000000448 35 1 -0.000002041 -0.000001325 0.000000351 36 1 -0.000000415 0.000000063 -0.000000300 37 1 0.000001569 0.000000279 0.000000569 38 1 0.000001960 0.000000447 0.000000565 39 1 0.000002351 0.000000604 0.000000637 40 1 0.000000937 0.000000416 0.000000056 41 1 0.000000532 0.000000271 -0.000000010 42 1 -0.000000770 0.000000353 -0.000000830 43 1 -0.000000224 0.000000502 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 DE= -1.50D-11 DEPred=-1.82D-12 R= 8.26D+00 Trust test= 8.26D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00255 0.00406 0.00445 0.00646 Eigenvalues --- 0.01170 0.01512 0.01542 0.01711 0.01798 Eigenvalues --- 0.01819 0.01845 0.01938 0.02063 0.02075 Eigenvalues --- 0.02076 0.02115 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02196 0.02210 0.02216 0.02256 Eigenvalues --- 0.02336 0.02435 0.02460 0.02504 0.02528 Eigenvalues --- 0.02647 0.04255 0.04535 0.04972 0.05505 Eigenvalues --- 0.05655 0.06340 0.06604 0.07091 0.07416 Eigenvalues --- 0.07639 0.08441 0.09367 0.11649 0.12678 Eigenvalues --- 0.15019 0.15701 0.15821 0.15926 0.15980 Eigenvalues --- 0.15998 0.16006 0.16007 0.16048 0.16156 Eigenvalues --- 0.16210 0.16392 0.18823 0.21162 0.22042 Eigenvalues --- 0.22681 0.23009 0.23141 0.23696 0.23779 Eigenvalues --- 0.23865 0.24231 0.24628 0.24794 0.24999 Eigenvalues --- 0.25075 0.25271 0.25842 0.26006 0.26412 Eigenvalues --- 0.27656 0.28731 0.32178 0.33433 0.34347 Eigenvalues --- 0.34424 0.34884 0.34990 0.35243 0.35333 Eigenvalues --- 0.35367 0.35395 0.35449 0.35565 0.35825 Eigenvalues --- 0.35875 0.36013 0.36514 0.37093 0.40365 Eigenvalues --- 0.40595 0.41002 0.41311 0.41986 0.42499 Eigenvalues --- 0.43238 0.44481 0.44953 0.45755 0.46057 Eigenvalues --- 0.46569 0.46637 0.46845 0.47317 0.48719 Eigenvalues --- 0.49482 0.50821 0.51703 0.52456 0.52620 Eigenvalues --- 0.53927 0.54462 0.55042 0.56410 0.57302 Eigenvalues --- 0.60226 0.66226 1.27025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.51965640D-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= 7.54528178D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 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2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 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0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00001 -0.00001 -2.17861 D44 1.02085 0.00000 0.00000 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D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11566 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08999 0.00000 0.00000 0.00006 0.00006 -3.08993 D80 0.05220 0.00000 0.00000 0.00006 0.00006 0.05226 D81 0.06222 0.00000 0.00000 0.00006 0.00006 0.06228 D82 -3.07878 0.00000 0.00000 0.00006 0.00006 -3.07872 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.733544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199653 5.353762 7.722900 2 9 0 -0.353502 7.414138 1.484348 3 9 0 2.963315 10.151451 4.811900 4 8 0 2.740249 5.924221 5.048013 5 1 0 1.794803 5.733468 4.986837 6 7 0 5.151503 6.093391 1.618935 7 7 0 4.904637 8.153365 2.518830 8 7 0 4.749085 7.200244 3.462777 9 7 0 1.888303 7.724067 8.746886 10 7 0 -0.113396 9.155261 15.937398 11 6 0 5.144349 7.439310 1.435002 12 6 0 4.894505 5.982173 2.908594 13 6 0 4.423711 7.547754 4.821993 14 6 0 2.926494 7.315734 5.137598 15 6 0 2.019882 8.094278 4.129277 16 6 0 1.196836 7.390933 3.244496 17 6 0 0.432068 8.102571 2.332715 18 6 0 0.409463 9.498761 2.319991 19 6 0 1.253639 10.187279 3.171563 20 6 0 2.052436 9.486105 4.033081 21 6 0 2.575572 7.839581 6.472953 22 6 0 2.212789 7.118834 7.595196 23 6 0 1.762071 5.501673 9.342431 24 6 0 1.641625 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067519 26 6 0 1.062561 6.428583 12.129267 27 6 0 0.707246 6.896656 13.384010 28 6 0 0.552447 8.273062 13.593231 29 6 0 0.757148 9.172972 12.538521 30 6 0 1.111698 8.694494 11.288473 31 6 0 0.185258 8.759830 14.886367 32 1 0 5.327094 7.908244 0.477501 33 1 0 4.805998 5.068089 3.477533 34 1 0 1.175383 6.308218 3.204888 35 1 0 -0.315117 9.996500 1.675641 36 1 0 2.591957 8.917317 6.599775 37 1 0 1.604512 4.619037 9.947616 38 1 0 1.182192 5.359797 11.989220 39 1 0 0.550372 6.202919 14.202527 40 1 0 0.636942 10.238025 12.704092 41 1 0 1.271518 9.382206 10.465743 42 1 0 4.678248 8.595875 4.964108 43 1 0 5.011926 6.930210 5.505248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048637 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791795 4.439290 4.573248 0.966435 0.000000 6 N 6.820473 5.662823 5.608123 4.195395 4.768621 7 N 6.499004 5.409680 3.608220 4.006298 4.649519 8 N 5.296956 5.476890 3.703881 2.859481 3.633452 9 N 2.600736 7.606984 4.746784 4.200823 4.255490 10 N 9.342353 14.559527 11.585993 11.711601 11.630334 11 C 7.249717 5.498130 4.849336 4.596634 5.171546 12 C 5.552897 5.623218 4.973424 3.036658 3.740201 13 C 4.263249 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522927 3.618176 2.363896 2.464173 2.521804 16 C 5.021136 2.345679 3.632860 2.790348 2.478005 17 C 6.303523 1.345655 4.092857 4.176811 3.809732 18 C 7.041109 2.371933 3.627365 5.064781 4.817537 19 C 6.706153 3.622142 2.369595 4.889248 4.839888 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800574 2.873010 2.392943 2.693297 22 C 1.769734 6.634419 4.184112 2.862421 2.982865 23 C 1.684113 8.359584 6.602206 4.424636 4.361880 24 C 2.559647 8.498690 6.067835 4.892952 4.870501 25 C 3.989777 9.719769 7.073191 6.352114 6.306131 26 C 4.675927 10.783824 8.427127 7.294736 7.213437 27 C 6.054418 11.958049 9.442701 8.635252 8.546830 28 C 6.759910 12.173066 9.297978 9.128213 9.058863 29 C 6.313271 11.248190 8.094767 8.402070 8.362705 30 C 5.005741 9.995349 6.891822 7.019254 6.996065 31 C 8.183785 13.480180 10.542726 10.552813 10.476172 32 H 8.294701 5.790255 5.422771 5.614062 6.127058 33 H 4.989768 6.008093 5.569254 2.732525 3.433369 34 H 4.729963 2.553587 4.533170 2.448136 1.972147 35 H 8.027977 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125422 7.670041 5.196105 5.087975 38 H 4.385972 10.813464 8.811711 7.136278 7.039054 39 H 6.739938 12.807659 10.468862 9.416919 9.311173 40 H 7.149151 11.611976 8.228377 9.035947 9.010422 41 H 4.961147 9.336993 5.951458 6.592922 6.603447 42 H 4.926018 6.230871 2.320341 3.301608 4.063022 43 H 3.913060 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559967 14.361142 13.530779 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521206 12 C 1.319711 2.205922 1.346091 6.793901 14.314233 13 C 3.592274 2.429529 1.440174 4.675913 12.112871 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304366 2.948231 4.634294 12.046090 16 C 4.468272 3.854307 3.564054 5.555664 12.881744 17 C 5.178740 4.476727 4.552786 6.588283 13.656247 18 C 5.880048 4.696404 5.041969 6.829457 13.631770 19 C 5.862075 4.229971 4.607096 6.128167 12.880232 20 C 5.190647 3.493451 3.580827 5.035045 12.104258 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849362 1.340891 8.896657 23 C 8.455221 7.966725 6.810119 2.304266 7.769149 24 C 8.866274 8.018649 7.000680 1.337840 6.855097 25 C 10.289005 9.327617 8.364657 2.436105 5.384585 26 C 11.282680 10.492708 9.449549 3.714920 4.829027 27 C 12.602128 11.715355 10.717252 4.856174 3.506357 28 C 13.010996 11.899505 11.017659 5.056972 2.591668 29 C 12.166821 10.891991 10.109221 4.213708 3.508636 30 C 10.797487 9.570049 8.758133 2.829225 4.829665 31 C 14.415208 13.251275 12.399969 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436617 33 H 2.150582 3.232300 2.132965 6.582799 14.005486 34 H 4.286131 4.216939 3.692365 5.764254 13.110432 35 H 6.717247 5.599459 6.054671 7.747355 14.287970 36 H 6.271730 4.752496 4.176398 2.555202 9.724544 37 H 9.171793 8.863924 7.655332 3.341183 7.707530 38 H 11.128180 10.552198 9.423916 4.074444 5.627807 39 H 13.398850 12.620326 11.574372 5.819620 3.488078 40 H 12.666489 11.238264 10.561237 4.852357 3.491369 41 H 10.204733 8.824002 8.117633 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780507 11.986903 43 H 3.977836 3.228980 2.076943 4.571153 11.834252 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342748 3.971170 3.595249 2.565386 1.398191 17 C 4.842663 4.974039 4.736828 3.835185 2.397678 18 C 5.238672 5.729611 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517955 3.572506 2.566697 3.605731 23 C 8.815989 7.171978 5.630731 4.725179 5.827953 24 C 9.020050 7.602972 5.681655 4.787966 5.746618 25 C 10.384100 9.028326 7.001450 6.157608 7.021820 26 C 11.491295 9.995193 8.120722 7.290042 8.227444 27 C 12.757788 11.318293 9.356504 8.550088 9.423768 28 C 13.023180 11.758533 9.614955 8.834608 9.578713 29 C 12.064047 10.956021 8.696540 7.932783 8.571666 30 C 10.720478 9.585859 7.355257 6.559553 7.241488 31 C 14.397067 13.166602 10.987503 10.229285 10.932693 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164736 34 H 4.490495 3.745125 3.834464 2.795862 2.181211 35 H 6.033481 6.691424 6.192930 5.447907 3.884714 36 H 5.947612 5.248011 2.896815 2.194298 2.666088 37 H 9.641005 7.888601 6.541963 5.670634 6.789912 38 H 11.463619 9.829872 8.164786 7.335734 8.364078 39 H 13.625086 12.102609 10.237468 9.437015 10.354085 40 H 12.455597 11.497430 9.149025 8.428147 8.946263 41 H 10.016383 9.044155 6.719631 5.949653 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539087 4.669619 4.969105 4.261264 2.989597 22 C 4.476024 5.642022 6.061668 5.468441 4.279994 23 C 6.408869 7.594056 8.192736 7.764858 6.644487 24 C 6.519531 7.596163 7.962553 7.366999 6.288574 25 C 7.823671 8.809566 9.055714 8.400721 7.402353 26 C 8.937746 9.958524 10.299244 9.716211 8.710713 27 C 10.163354 11.120301 11.369791 10.743408 9.795645 28 C 10.406234 11.262450 11.340578 10.619183 9.752841 29 C 9.473536 10.266933 10.229632 9.434787 8.609201 30 C 8.149362 9.000993 9.031814 8.254259 7.358829 31 C 11.765642 12.573268 12.590079 11.849711 11.036650 32 H 4.998290 5.238402 5.487040 5.389343 5.084799 33 H 4.298367 5.445177 6.348250 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941334 4.851467 4.839205 3.893139 2.683752 37 H 7.265083 8.455552 9.133483 8.777433 7.672726 38 H 8.977523 10.066458 10.546190 10.052898 9.004659 39 H 11.041184 12.021444 12.331955 11.749548 10.791346 40 H 9.894613 10.590921 10.412868 9.552591 8.817905 41 H 7.491138 8.275765 8.192069 7.338495 6.480723 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414802 6.329724 5.216616 4.263463 2.792919 29 C 6.471145 5.547507 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853322 10.012241 11.356738 33 H 4.650646 5.280666 6.621972 7.226274 8.671574 34 H 3.871156 4.583461 6.218050 6.559876 7.927898 35 H 6.001882 7.050702 9.126765 8.863424 9.893433 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206451 4.843943 2.713278 2.746493 2.167053 39 H 8.156373 6.874544 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916055 4.624014 3.405215 41 H 4.474664 3.774769 4.069521 2.667301 2.148976 42 H 2.696264 3.896506 6.103104 5.912476 7.107355 43 H 2.774748 3.498375 5.227451 5.401918 6.716449 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495571 13.745700 13.962546 12.959635 11.630343 33 H 9.524535 10.875740 11.432055 10.739867 9.370670 34 H 8.925904 10.206858 10.590861 9.772330 8.428685 35 H 11.131322 12.154842 12.072773 10.946694 9.804977 36 H 6.253649 7.325371 7.313213 6.220979 4.921860 37 H 2.885788 4.219175 5.267755 5.307461 4.318578 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313233 9.463136 9.570172 8.548672 7.261377 43 H 7.728307 8.978100 9.333041 8.520566 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850746 4.163917 0.000000 34 H 11.976965 5.218757 3.846248 0.000000 35 H 13.277914 6.134403 7.332249 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509916 5.819176 37 H 6.599372 10.693904 7.232782 6.964328 10.051252 38 H 4.576851 12.497778 9.255586 8.835385 11.406614 39 H 2.671842 14.632209 11.594123 11.015889 13.117287 40 H 2.674210 13.300937 11.368318 10.294085 11.072104 41 H 4.594478 10.880498 8.940874 7.885344 8.953248 42 H 10.893349 4.585137 3.830339 4.538534 6.140803 43 H 10.707456 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544390 6.333039 4.960388 4.305216 0.000000 41 H 4.111616 4.802824 4.302178 4.958979 2.478976 42 H 2.670458 7.078025 8.488038 10.397787 8.884602 43 H 3.317052 6.056948 7.692525 9.801891 9.050164 41 42 43 41 H 0.000000 42 H 6.518597 0.000000 43 H 6.679030 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167034 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960312106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000060 0.000034 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1734 548. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 0.000000150 0.000000312 2 9 -0.000001461 -0.000001371 0.000000697 3 9 -0.000001247 -0.000000133 -0.000000605 4 8 -0.000000058 -0.000000047 0.000000015 5 1 -0.000000126 -0.000000361 0.000000342 6 7 -0.000001054 0.000000036 -0.000000664 7 7 -0.000001325 0.000000061 -0.000000815 8 7 -0.000000837 0.000000162 -0.000000691 9 7 0.000000489 0.000000218 0.000000050 10 7 0.000002101 0.000000674 0.000000394 11 6 -0.000001508 -0.000000055 -0.000000799 12 6 -0.000000725 0.000000158 -0.000000482 13 6 -0.000000609 0.000000283 -0.000000617 14 6 -0.000000411 -0.000000124 -0.000000150 15 6 -0.000000885 -0.000000401 -0.000000009 16 6 -0.000000943 -0.000000757 0.000000307 17 6 -0.000001356 -0.000000989 0.000000425 18 6 -0.000001701 -0.000001053 0.000000244 19 6 -0.000001719 -0.000000823 -0.000000145 20 6 -0.000001191 -0.000000368 -0.000000182 21 6 -0.000000169 0.000000099 -0.000000237 22 6 0.000000253 0.000000029 0.000000099 23 6 0.000001183 0.000000216 0.000000364 24 6 0.000000974 0.000000251 0.000000314 25 6 0.000001203 0.000000380 0.000000254 26 6 0.000001711 0.000000454 0.000000467 27 6 0.000001929 0.000000566 0.000000495 28 6 0.000001676 0.000000509 0.000000344 29 6 0.000001168 0.000000406 0.000000211 30 6 0.000000941 0.000000317 0.000000118 31 6 0.000001901 0.000000615 0.000000402 32 1 -0.000001846 -0.000000109 -0.000000916 33 1 -0.000000328 0.000000160 -0.000000375 34 1 -0.000000716 -0.000000760 0.000000442 35 1 -0.000002035 -0.000001328 0.000000364 36 1 -0.000000412 0.000000077 -0.000000281 37 1 0.000001551 0.000000259 0.000000557 38 1 0.000001922 0.000000447 0.000000583 39 1 0.000002340 0.000000602 0.000000632 40 1 0.000000949 0.000000423 0.000000058 41 1 0.000000547 0.000000274 -0.000000001 42 1 -0.000000773 0.000000361 -0.000000832 43 1 -0.000000214 0.000000491 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000025 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 59 DE= -1.05D-11 DEPred=-6.73D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00262 0.00392 0.00445 0.00631 Eigenvalues --- 0.01166 0.01511 0.01548 0.01711 0.01799 Eigenvalues --- 0.01832 0.01846 0.01906 0.02059 0.02075 Eigenvalues --- 0.02076 0.02119 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02197 0.02210 0.02216 0.02257 Eigenvalues --- 0.02350 0.02434 0.02462 0.02502 0.02527 Eigenvalues --- 0.02637 0.04253 0.04507 0.04976 0.05503 Eigenvalues --- 0.05649 0.06304 0.06599 0.07113 0.07417 Eigenvalues --- 0.07641 0.08441 0.09353 0.11685 0.12679 Eigenvalues --- 0.15050 0.15681 0.15817 0.15933 0.15977 Eigenvalues --- 0.15999 0.16006 0.16008 0.16046 0.16157 Eigenvalues --- 0.16201 0.16379 0.18830 0.21077 0.22043 Eigenvalues --- 0.22684 0.23011 0.23151 0.23699 0.23738 Eigenvalues --- 0.23858 0.24225 0.24643 0.24796 0.24990 Eigenvalues --- 0.25065 0.25283 0.25844 0.25989 0.26414 Eigenvalues --- 0.27672 0.28737 0.32199 0.33470 0.34336 Eigenvalues --- 0.34425 0.34879 0.34991 0.35242 0.35333 Eigenvalues --- 0.35366 0.35394 0.35449 0.35567 0.35827 Eigenvalues --- 0.35872 0.36023 0.36425 0.37065 0.40356 Eigenvalues --- 0.40565 0.40958 0.41314 0.41970 0.42501 Eigenvalues --- 0.43249 0.44458 0.44941 0.45758 0.45997 Eigenvalues --- 0.46569 0.46640 0.46842 0.47348 0.48688 Eigenvalues --- 0.49466 0.50879 0.51690 0.52445 0.52601 Eigenvalues --- 0.53934 0.54465 0.55032 0.56379 0.57332 Eigenvalues --- 0.60253 0.66286 1.27013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.04165858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.28013486D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 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0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 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-3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08993 -0.00000 0.00000 -0.00007 -0.00007 -3.09001 D80 0.05226 -0.00000 0.00000 -0.00007 -0.00007 0.05219 D81 0.06228 -0.00000 0.00000 -0.00008 -0.00008 0.06220 D82 -3.07872 -0.00000 0.00000 -0.00007 -0.00007 -3.07879 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.095650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199687 5.353759 7.722907 2 9 0 -0.353528 7.414102 1.484390 3 9 0 2.963308 10.151449 4.811896 4 8 0 2.740283 5.924217 5.048017 5 1 0 1.794839 5.733454 4.986844 6 7 0 5.151500 6.093414 1.618916 7 7 0 4.904627 8.153385 2.518815 8 7 0 4.749090 7.200262 3.462762 9 7 0 1.888320 7.724063 8.746887 10 7 0 -0.113427 9.155274 15.937381 11 6 0 5.144334 7.439333 1.434984 12 6 0 4.894515 5.982193 2.908577 13 6 0 4.423726 7.547769 4.821982 14 6 0 2.926515 7.315733 5.137600 15 6 0 2.019884 8.094267 4.129288 16 6 0 1.196832 7.390913 3.244519 17 6 0 0.432048 8.102543 2.332745 18 6 0 0.409431 9.498733 2.320019 19 6 0 1.253612 10.187260 3.171579 20 6 0 2.052425 9.486094 4.033088 21 6 0 2.575596 7.839577 6.472956 22 6 0 2.212814 7.118830 7.595199 23 6 0 1.762093 5.501670 9.342434 24 6 0 1.641638 6.846399 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062473 6.428580 12.129245 27 6 0 0.707150 6.896656 13.383984 28 6 0 0.552432 8.273068 13.593221 29 6 0 0.757222 9.172982 12.538531 30 6 0 1.111779 8.694500 11.288487 31 6 0 0.185234 8.759840 14.886353 32 1 0 5.327068 7.908269 0.477482 33 1 0 4.806020 5.068108 3.477516 34 1 0 1.175387 6.308198 3.204913 35 1 0 -0.315161 9.996465 1.675678 36 1 0 2.591976 8.917315 6.599778 37 1 0 1.604540 4.619033 9.947620 38 1 0 1.182034 5.359788 11.989184 39 1 0 0.550205 6.202916 14.202485 40 1 0 0.637079 10.238040 12.704115 41 1 0 1.271667 9.382214 10.465772 42 1 0 4.678253 8.595892 4.964094 43 1 0 5.011953 6.930231 5.505231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048617 0.000000 3 F 5.663474 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439284 4.573249 0.966435 0.000000 6 N 6.820483 5.662831 5.608115 4.195394 4.768614 7 N 6.499013 5.409692 3.608212 4.006300 4.649517 8 N 5.296967 5.476897 3.703875 2.859481 3.633449 9 N 2.600736 7.606959 4.746784 4.200824 4.255489 10 N 9.342355 14.559474 11.585987 11.711602 11.630331 11 C 7.249726 5.498142 4.849328 4.596634 5.171542 12 C 5.552909 5.623222 4.973417 3.036656 3.740194 13 C 4.263261 5.829197 2.985309 2.349679 3.198431 14 C 3.325872 4.910632 2.854598 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521802 16 C 5.021122 2.345679 3.632860 2.790348 2.477999 17 C 6.303507 1.345655 4.092857 4.176812 3.809727 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873012 2.392943 2.693300 22 C 1.769733 6.634402 4.184113 2.862422 2.982865 23 C 1.684113 8.359552 6.602208 4.424638 4.361876 24 C 2.559647 8.498657 6.067836 4.892954 4.870498 25 C 3.989778 9.719729 7.073191 6.352115 6.306128 26 C 4.675929 10.783749 8.427131 7.294738 7.213421 27 C 6.054420 11.957973 9.442703 8.635254 8.546816 28 C 6.759912 12.173018 9.297974 9.128214 9.058860 29 C 6.313272 11.248175 8.094758 8.402071 8.362713 30 C 5.005742 9.995342 6.891814 7.019256 6.996075 31 C 8.183787 13.480129 10.542721 10.552814 10.476169 32 H 8.294709 5.790271 5.422763 5.614063 6.127055 33 H 4.989781 6.008093 5.569248 2.732521 3.433361 34 H 4.729948 2.553587 4.533171 2.448137 1.972138 35 H 8.027961 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657041 37 H 2.417307 9.125388 7.670042 5.196107 5.087971 38 H 4.385975 10.813365 8.811721 7.136282 7.039029 39 H 6.739941 12.807562 10.468866 9.416921 9.311152 40 H 7.149152 11.611983 8.228363 9.035948 9.010436 41 H 4.961147 9.337020 5.951444 6.592923 6.603469 42 H 4.926029 6.230874 2.320336 3.301608 4.063021 43 H 3.913079 6.722328 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031613 0.000000 10 N 15.559977 14.361148 13.530790 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009159 15.521212 12 C 1.319711 2.205922 1.346091 6.793908 14.314247 13 C 3.592274 2.429529 1.440174 4.675922 12.112883 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484685 3.304370 2.948231 4.634283 12.046071 16 C 4.468276 3.854316 3.564059 5.555646 12.881712 17 C 5.178744 4.476737 4.552791 6.588261 13.656204 18 C 5.880048 4.696410 5.041971 6.829436 13.631724 19 C 5.862071 4.229972 4.607094 6.128152 12.880198 20 C 5.190643 3.493450 3.580824 5.035036 12.104237 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738199 5.838308 4.849368 1.340891 8.896657 23 C 8.455234 7.966737 6.810133 2.304266 7.769152 24 C 8.866284 8.018658 7.000691 1.337840 6.855097 25 C 10.289016 9.327626 8.364669 2.436104 5.384586 26 C 11.282708 10.492733 9.449580 3.714922 4.829027 27 C 12.602154 11.715378 10.717281 4.856175 3.506357 28 C 13.011007 11.899512 11.017670 5.056971 2.591668 29 C 12.166816 10.891981 10.109215 4.213705 3.508636 30 C 10.797481 9.570039 8.758125 2.829221 4.829665 31 C 14.415218 13.251281 12.399980 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005504 34 H 4.286140 4.216951 3.692373 5.764237 13.110402 35 H 6.717248 5.599466 6.054673 7.747331 14.287914 36 H 6.271727 4.752494 4.176396 2.555202 9.724540 37 H 9.171807 8.863936 7.655346 3.341183 7.707538 38 H 11.128222 10.552240 9.423965 4.074448 5.627806 39 H 13.398885 12.620359 11.574411 5.819621 3.488078 40 H 12.666474 11.238242 10.561218 4.852353 3.491369 41 H 10.204713 8.823975 8.117606 2.466635 5.648761 42 H 4.204352 2.495285 2.051049 4.780516 11.986915 43 H 3.977836 3.228979 2.076944 4.571169 11.834276 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258818 1.547610 0.000000 15 C 4.177367 3.770211 2.560652 1.563582 0.000000 16 C 4.342756 3.971172 3.595252 2.565387 1.398191 17 C 4.842671 4.974040 4.736831 3.835185 2.397678 18 C 5.238675 5.729610 5.116702 4.363480 2.799917 19 C 5.069969 5.568477 4.443013 3.861284 2.425902 20 C 4.527612 4.649658 3.162676 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829699 5.517961 3.572514 2.566697 3.605723 23 C 8.816000 7.171993 5.630746 4.725181 5.827942 24 C 9.020059 7.602984 5.681669 4.787967 5.746605 25 C 10.384108 9.028340 7.001465 6.157608 7.021806 26 C 11.491319 9.995225 8.120757 7.290047 8.227421 27 C 12.757810 11.318322 9.356536 8.550091 9.423744 28 C 13.023187 11.758546 9.614968 8.834607 9.578696 29 C 12.064039 10.956018 8.696534 7.932779 8.571657 30 C 10.720469 9.585854 7.355248 6.559548 7.241482 31 C 14.397074 13.166615 10.987515 10.229284 10.932675 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367527 4.164733 34 H 4.490507 3.745131 3.834469 2.795864 2.181212 35 H 6.033485 6.691423 6.192931 5.447908 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641017 7.888616 6.541978 5.670635 6.789901 38 H 11.463659 9.829920 8.164840 7.335744 8.364050 39 H 13.625118 12.102649 10.237511 9.437020 10.354056 40 H 12.455577 11.497415 9.149004 8.428139 8.946260 41 H 10.016360 9.044134 6.719600 5.949645 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766800 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669614 4.969100 4.261261 2.989595 22 C 4.476010 5.642007 6.061654 5.468432 4.279988 23 C 6.408848 7.594031 8.192712 7.764841 6.644478 24 C 6.519509 7.596136 7.962526 7.366980 6.288563 25 C 7.823645 8.809532 9.055681 8.400698 7.402339 26 C 8.937700 9.958463 10.299185 9.716171 8.710692 27 C 10.163308 11.120239 11.369730 10.743366 9.795622 28 C 10.406204 11.262410 11.340537 10.619153 9.752823 29 C 9.473525 10.266919 10.229617 9.434774 8.609190 30 C 8.149355 9.000986 9.031805 8.254250 7.358821 31 C 11.765611 12.573226 12.590035 11.849679 11.036630 32 H 4.998299 5.238412 5.487045 5.389341 5.084796 33 H 4.298366 5.445175 6.348246 6.238503 5.235413 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683751 37 H 7.265061 8.455525 9.133458 8.777416 7.672716 38 H 8.977464 10.066379 10.546115 10.052849 9.004635 39 H 11.041127 12.021367 12.331879 11.749497 10.791319 40 H 9.894615 10.590925 10.412869 9.552587 8.817898 41 H 7.491153 8.275786 8.192088 7.338506 6.480725 42 H 4.065613 5.019726 5.101872 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853332 10.012248 11.356745 33 H 4.650645 5.280672 6.621989 7.226288 8.671590 34 H 3.871151 4.583448 6.218029 6.559853 7.927872 35 H 6.001876 7.050686 9.126737 8.863393 9.893393 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206460 4.843949 2.713279 2.746495 2.167053 39 H 8.156377 6.874547 5.057718 4.652331 3.404218 40 H 6.952539 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103119 5.912490 7.107370 43 H 2.774751 3.498388 5.227476 5.401942 6.716474 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495592 13.745719 13.962551 12.959625 11.630333 33 H 9.524571 10.875773 11.432072 10.739868 9.370668 34 H 8.925858 10.206812 10.590832 9.772322 8.428680 35 H 11.131251 12.154768 12.072723 10.946676 9.804967 36 H 6.253654 7.325373 7.313210 6.220971 4.921852 37 H 2.885790 4.219180 5.267762 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313272 9.463171 9.570185 8.548661 7.261364 43 H 7.728364 8.978152 9.333066 8.520562 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850763 4.163917 0.000000 34 H 11.976936 5.218770 3.846250 0.000000 35 H 13.277860 6.134410 7.332246 4.261878 0.000000 36 H 8.630442 6.780959 5.428343 4.509913 5.819173 37 H 6.599379 10.693914 7.232800 6.964305 10.051222 38 H 4.576850 12.497813 9.255639 8.835324 11.406524 39 H 2.671842 14.632237 11.594168 11.015831 13.117194 40 H 2.674210 13.300916 11.368307 10.294089 11.072106 41 H 4.594478 10.880474 8.940855 7.885361 8.953272 42 H 10.893361 4.585136 3.830340 4.538539 6.140804 43 H 10.707480 5.131678 2.760714 4.516374 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609814 2.212513 0.000000 39 H 8.326941 4.660922 2.451281 0.000000 40 H 6.544377 6.333047 4.960388 4.305216 0.000000 41 H 4.111600 4.802831 4.302178 4.958979 2.478975 42 H 2.670454 7.078040 8.488098 10.397835 8.884574 43 H 3.317050 6.056973 7.692608 9.801960 9.050141 41 42 43 41 H 0.000000 42 H 6.518557 0.000000 43 H 6.678991 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963624618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000072 -0.000041 0.000024 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2039 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 0.000000135 0.000000310 2 9 -0.000001443 -0.000001367 0.000000689 3 9 -0.000001221 -0.000000126 -0.000000612 4 8 -0.000000035 -0.000000163 0.000000063 5 1 -0.000000101 -0.000000333 0.000000382 6 7 -0.000001076 -0.000000019 -0.000000657 7 7 -0.000001414 0.000000038 -0.000000891 8 7 -0.000000785 0.000000105 -0.000000659 9 7 0.000000473 0.000000146 0.000000012 10 7 0.000002115 0.000000673 0.000000403 11 6 -0.000001432 0.000000068 -0.000000792 12 6 -0.000000737 0.000000164 -0.000000459 13 6 -0.000000598 0.000000232 -0.000000531 14 6 -0.000000510 0.000000098 -0.000000231 15 6 -0.000000774 -0.000000594 0.000000106 16 6 -0.000000989 -0.000000676 0.000000236 17 6 -0.000001398 -0.000001017 0.000000422 18 6 -0.000001713 -0.000001170 0.000000174 19 6 -0.000001673 -0.000000646 -0.000000081 20 6 -0.000001247 -0.000000353 -0.000000196 21 6 -0.000000181 -0.000000029 -0.000000179 22 6 0.000000366 0.000000183 0.000000100 23 6 0.000001220 0.000000252 0.000000362 24 6 0.000000861 0.000000259 0.000000331 25 6 0.000001238 0.000000366 0.000000258 26 6 0.000001749 0.000000459 0.000000400 27 6 0.000001966 0.000000601 0.000000512 28 6 0.000001690 0.000000494 0.000000297 29 6 0.000001125 0.000000417 0.000000217 30 6 0.000000940 0.000000274 0.000000105 31 6 0.000001870 0.000000631 0.000000427 32 1 -0.000001837 -0.000000114 -0.000000940 33 1 -0.000000331 0.000000179 -0.000000372 34 1 -0.000000721 -0.000000764 0.000000454 35 1 -0.000002064 -0.000001321 0.000000350 36 1 -0.000000423 0.000000063 -0.000000293 37 1 0.000001579 0.000000279 0.000000579 38 1 0.000001974 0.000000435 0.000000550 39 1 0.000002354 0.000000599 0.000000645 40 1 0.000000931 0.000000415 0.000000056 41 1 0.000000525 0.000000276 -0.000000016 42 1 -0.000000748 0.000000360 -0.000000830 43 1 -0.000000216 0.000000492 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000831 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 0.000000032 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 60 DE= -1.18D-11 DEPred=-1.10D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00253 0.00408 0.00446 0.00652 Eigenvalues --- 0.01170 0.01509 0.01538 0.01711 0.01794 Eigenvalues --- 0.01809 0.01842 0.01950 0.02068 0.02075 Eigenvalues --- 0.02076 0.02113 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02195 0.02210 0.02217 0.02255 Eigenvalues --- 0.02339 0.02437 0.02460 0.02505 0.02529 Eigenvalues --- 0.02650 0.04251 0.04541 0.04973 0.05505 Eigenvalues --- 0.05658 0.06352 0.06609 0.07089 0.07418 Eigenvalues --- 0.07643 0.08441 0.09368 0.11625 0.12677 Eigenvalues --- 0.15017 0.15700 0.15818 0.15927 0.15980 Eigenvalues --- 0.15998 0.16005 0.16007 0.16049 0.16159 Eigenvalues --- 0.16211 0.16391 0.18817 0.21151 0.22042 Eigenvalues --- 0.22681 0.23006 0.23138 0.23694 0.23786 Eigenvalues --- 0.23864 0.24235 0.24629 0.24791 0.24999 Eigenvalues --- 0.25080 0.25277 0.25842 0.26022 0.26399 Eigenvalues --- 0.27656 0.28734 0.32166 0.33425 0.34345 Eigenvalues --- 0.34423 0.34885 0.34990 0.35243 0.35334 Eigenvalues --- 0.35368 0.35394 0.35449 0.35566 0.35827 Eigenvalues --- 0.35877 0.36014 0.36525 0.37084 0.40368 Eigenvalues --- 0.40628 0.40979 0.41349 0.41979 0.42500 Eigenvalues --- 0.43237 0.44453 0.44943 0.45753 0.46074 Eigenvalues --- 0.46576 0.46637 0.46852 0.47303 0.48736 Eigenvalues --- 0.49492 0.50842 0.51705 0.52454 0.52640 Eigenvalues --- 0.53935 0.54454 0.55018 0.56364 0.57276 Eigenvalues --- 0.60225 0.66226 1.27005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.85360685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43441 0.56559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 1.95486 A23 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0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 -0.00000 -0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 0.00000 -0.00000 0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00001 0.00000 -0.00001 -3.11567 D73 -3.06734 0.00000 -0.00000 0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 -0.00000 0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D76 3.13585 0.00000 -0.00000 -0.00000 -0.00000 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-0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.357988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199668 5.353761 7.722902 2 9 0 -0.353515 7.414124 1.484368 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740265 5.924220 5.048014 5 1 0 1.794820 5.733462 4.986840 6 7 0 5.151503 6.093399 1.618927 7 7 0 4.904631 8.153373 2.518822 8 7 0 4.749088 7.200251 3.462770 9 7 0 1.888311 7.724065 8.746886 10 7 0 -0.113411 9.155267 15.937390 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982181 2.908587 13 6 0 4.423718 7.547761 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129282 16 6 0 1.196834 7.390925 3.244507 17 6 0 0.432058 8.102560 2.332730 18 6 0 0.409448 9.498749 2.320006 19 6 0 1.253626 10.187272 3.171573 20 6 0 2.052431 9.486101 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762080 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062522 6.428582 12.129257 27 6 0 0.707204 6.896656 13.383998 28 6 0 0.552440 8.273065 13.593226 29 6 0 0.757179 9.172976 12.538524 30 6 0 1.111733 8.694496 11.288479 31 6 0 0.185247 8.759835 14.886360 32 1 0 5.327080 7.908252 0.477491 33 1 0 4.806013 5.068097 3.477527 34 1 0 1.175385 6.308210 3.204899 35 1 0 -0.315139 9.996486 1.675662 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604524 4.619035 9.947617 38 1 0 1.182123 5.359793 11.989204 39 1 0 0.550299 6.202918 14.202508 40 1 0 0.637001 10.238031 12.704101 41 1 0 1.271582 9.382209 10.465754 42 1 0 4.678252 8.595882 4.964102 43 1 0 5.011939 6.930219 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768618 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559501 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171543 12 C 5.552902 5.623224 4.973422 3.036657 3.740199 13 C 4.263254 5.829196 2.985312 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889247 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498674 6.067835 4.892954 4.870499 25 C 3.989777 9.719750 7.073191 6.352115 6.306129 26 C 4.675928 10.783789 8.427128 7.294737 7.213430 27 C 6.054418 11.958014 9.442702 8.635253 8.546824 28 C 6.759911 12.173043 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362708 30 C 5.005742 9.995343 6.891818 7.019255 6.996069 31 C 8.183786 13.480155 10.542724 10.552813 10.476170 32 H 8.294704 5.790261 5.422768 5.614061 6.127055 33 H 4.989774 6.008099 5.569252 2.732524 3.433369 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417307 9.125405 7.670042 5.196106 5.087973 38 H 4.385973 10.813419 8.811716 7.136280 7.039043 39 H 6.739939 12.807615 10.468864 9.416920 9.311163 40 H 7.149151 11.611976 8.228371 9.035948 9.010427 41 H 4.961147 9.337002 5.951452 6.592923 6.603456 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112876 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854309 3.564057 5.555655 12.881728 17 C 5.178745 4.476730 4.552790 6.588272 13.656226 18 C 5.880052 4.696407 5.041972 6.829446 13.631746 19 C 5.862077 4.229972 4.607097 6.128159 12.880214 20 C 5.190648 3.493451 3.580827 5.035040 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492719 9.449563 3.714921 4.829027 27 C 12.602139 11.715365 10.717265 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056972 2.591668 29 C 12.166819 10.891987 10.109219 4.213707 3.508636 30 C 10.797485 9.570045 8.758130 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764246 13.110417 35 H 6.717253 5.599463 6.054674 7.747342 14.287940 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128198 10.552216 9.423937 4.074446 5.627806 39 H 13.398865 12.620341 11.574389 5.819620 3.488078 40 H 12.666483 11.238255 10.561230 4.852355 3.491369 41 H 10.204725 8.823991 8.117622 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977835 3.228980 2.076943 4.571160 11.834263 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842667 4.974043 4.736830 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827948 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021813 26 C 11.491305 9.995207 8.120738 7.290044 8.227433 27 C 12.757797 11.318306 9.356519 8.550089 9.423756 28 C 13.023183 11.758539 9.614961 8.834608 9.578705 29 C 12.064044 10.956020 8.696538 7.932781 8.571661 30 C 10.720474 9.585857 7.355254 6.559551 7.241484 31 C 14.397070 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463636 9.829892 8.164810 7.335738 8.364065 39 H 13.625100 12.102626 10.237487 9.437017 10.354071 40 H 12.455589 11.497423 9.149016 8.428144 8.946260 41 H 10.016373 9.044146 6.719618 5.949650 6.509194 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061661 5.468436 4.279991 23 C 6.408859 7.594044 8.192723 7.764849 6.644482 24 C 6.519520 7.596150 7.962538 7.366989 6.288568 25 C 7.823658 8.809549 9.055696 8.400708 7.402345 26 C 8.937725 9.958495 10.299215 9.716191 8.710702 27 C 10.163333 11.120272 11.369761 10.743387 9.795634 28 C 10.406219 11.262430 11.340557 10.619167 9.752831 29 C 9.473530 10.266924 10.229622 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358824 31 C 11.765626 12.573247 12.590056 11.849694 11.036640 32 H 4.998293 5.238406 5.487044 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265072 8.455538 9.133470 8.777424 7.672721 38 H 8.977496 10.066422 10.546154 10.052874 9.004647 39 H 11.041158 12.021408 12.331918 11.749523 10.791333 40 H 9.894612 10.590919 10.412864 9.552586 8.817900 41 H 7.491143 8.275771 8.192074 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471142 5.547506 4.970242 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583455 6.218040 6.559865 7.927886 35 H 6.001878 7.050693 9.126750 8.863407 9.893411 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238672 2.942565 38 H 6.206455 4.843945 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103111 5.912483 7.107362 43 H 2.774749 3.498381 5.227463 5.401929 6.716460 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630339 33 H 9.524551 10.875754 11.432063 10.739868 9.370669 34 H 8.925883 10.206837 10.590847 9.772325 8.428681 35 H 11.131287 12.154805 12.072746 10.946681 9.804968 36 H 6.253651 7.325372 7.313212 6.220975 4.921856 37 H 2.885789 4.219177 5.267758 5.307464 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313251 9.463152 9.570179 8.548668 7.261372 43 H 7.728333 8.978123 9.333053 8.520565 7.195146 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218760 3.846253 0.000000 35 H 13.277885 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599375 10.693907 7.232790 6.964318 10.051236 38 H 4.576851 12.497793 9.255609 8.835358 11.406571 39 H 2.671842 14.632221 11.594143 11.015863 13.117242 40 H 2.674210 13.300928 11.368313 10.294085 11.072100 41 H 4.594478 10.880488 8.940866 7.885350 8.953254 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707467 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544384 6.333043 4.960388 4.305216 0.000000 41 H 4.111609 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078032 8.488065 10.397809 8.884591 43 H 3.317051 6.056960 7.692562 9.801922 9.050155 41 42 43 41 H 0.000000 42 H 6.518581 0.000000 43 H 6.679014 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961850665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000041 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2162 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3126 467. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000771 0.000000120 0.000000307 2 9 -0.000001449 -0.000001362 0.000000717 3 9 -0.000001190 -0.000000078 -0.000000559 4 8 -0.000000096 -0.000000110 0.000000075 5 1 -0.000000082 -0.000000358 0.000000354 6 7 -0.000001087 0.000000025 -0.000000637 7 7 -0.000001346 0.000000048 -0.000000814 8 7 -0.000000855 0.000000187 -0.000000656 9 7 0.000000469 0.000000193 0.000000063 10 7 0.000002100 0.000000675 0.000000397 11 6 -0.000001468 -0.000000035 -0.000000802 12 6 -0.000000706 0.000000135 -0.000000523 13 6 -0.000000556 0.000000265 -0.000000635 14 6 -0.000000416 -0.000000046 -0.000000190 15 6 -0.000000893 -0.000000436 -0.000000032 16 6 -0.000000955 -0.000000742 0.000000298 17 6 -0.000001380 -0.000001046 0.000000409 18 6 -0.000001730 -0.000001054 0.000000224 19 6 -0.000001681 -0.000000738 -0.000000125 20 6 -0.000001269 -0.000000432 -0.000000234 21 6 -0.000000179 0.000000044 -0.000000152 22 6 0.000000297 0.000000087 0.000000072 23 6 0.000001184 0.000000231 0.000000388 24 6 0.000000960 0.000000255 0.000000230 25 6 0.000001209 0.000000357 0.000000283 26 6 0.000001714 0.000000440 0.000000467 27 6 0.000001945 0.000000518 0.000000492 28 6 0.000001671 0.000000508 0.000000348 29 6 0.000001168 0.000000435 0.000000155 30 6 0.000000941 0.000000346 0.000000129 31 6 0.000001897 0.000000623 0.000000421 32 1 -0.000001848 -0.000000106 -0.000000911 33 1 -0.000000325 0.000000168 -0.000000376 34 1 -0.000000705 -0.000000746 0.000000447 35 1 -0.000002026 -0.000001330 0.000000356 36 1 -0.000000411 0.000000069 -0.000000299 37 1 0.000001566 0.000000283 0.000000560 38 1 0.000001940 0.000000456 0.000000574 39 1 0.000002341 0.000000605 0.000000633 40 1 0.000000946 0.000000427 0.000000060 41 1 0.000000541 0.000000267 0.000000004 42 1 -0.000000784 0.000000349 -0.000000827 43 1 -0.000000223 0.000000504 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 61 DE= 1.91D-11 DEPred=-1.36D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00079 0.00261 0.00394 0.00446 0.00626 Eigenvalues --- 0.01161 0.01512 0.01548 0.01710 0.01799 Eigenvalues --- 0.01831 0.01847 0.01902 0.02059 0.02075 Eigenvalues --- 0.02076 0.02122 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02261 Eigenvalues --- 0.02352 0.02435 0.02463 0.02502 0.02528 Eigenvalues --- 0.02637 0.04251 0.04513 0.04975 0.05501 Eigenvalues --- 0.05653 0.06296 0.06601 0.07120 0.07419 Eigenvalues --- 0.07640 0.08442 0.09354 0.11740 0.12678 Eigenvalues --- 0.15058 0.15685 0.15807 0.15938 0.15979 Eigenvalues --- 0.15999 0.16005 0.16008 0.16049 0.16159 Eigenvalues --- 0.16211 0.16384 0.18839 0.21050 0.22043 Eigenvalues --- 0.22682 0.23011 0.23164 0.23696 0.23759 Eigenvalues --- 0.23848 0.24234 0.24643 0.24791 0.24988 Eigenvalues --- 0.25067 0.25294 0.25844 0.26006 0.26413 Eigenvalues --- 0.27667 0.28744 0.32212 0.33514 0.34344 Eigenvalues --- 0.34440 0.34877 0.34992 0.35241 0.35333 Eigenvalues --- 0.35365 0.35393 0.35449 0.35567 0.35827 Eigenvalues --- 0.35873 0.36031 0.36460 0.37066 0.40373 Eigenvalues --- 0.40547 0.40937 0.41299 0.41977 0.42500 Eigenvalues --- 0.43252 0.44491 0.44929 0.45759 0.46014 Eigenvalues --- 0.46564 0.46640 0.46839 0.47343 0.48726 Eigenvalues --- 0.49469 0.50940 0.51679 0.52437 0.52605 Eigenvalues --- 0.53950 0.54464 0.55018 0.56349 0.57321 Eigenvalues --- 0.60263 0.66361 1.27004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.59295359D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75825 0.24175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 -0.00000 0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 -0.00000 0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 -0.00000 0.00000 -0.00000 1.82630 R6 2.65842 0.00000 -0.00000 0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 -0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 -0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 -0.00000 -0.00000 0.00000 -0.00000 2.72153 R13 2.53392 0.00000 -0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 -0.00000 0.00000 -0.00000 2.04414 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 -0.00000 0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 -0.00000 0.00000 -0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 0.00000 2.95474 R22 2.79062 0.00000 -0.00000 0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 -0.00000 0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 0.00000 2.64866 R38 2.61829 0.00000 -0.00000 0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 -0.00000 0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 -0.00000 0.00000 2.64712 R41 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 -0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 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-0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.162670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353518 7.414118 1.484373 3 9 0 2.963312 10.151450 4.811897 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733460 4.986841 6 7 0 5.151503 6.093403 1.618925 7 7 0 4.904630 8.153376 2.518821 8 7 0 4.749089 7.200254 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439322 1.434991 12 6 0 4.894513 5.982184 2.908585 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432056 8.102556 2.332733 18 6 0 0.409443 9.498745 2.320009 19 6 0 1.253622 10.187269 3.171574 20 6 0 2.052429 9.486099 4.033086 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062510 6.428582 12.129254 27 6 0 0.707191 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757190 9.172978 12.538526 30 6 0 1.111744 8.694497 11.288481 31 6 0 0.185245 8.759836 14.886358 32 1 0 5.327077 7.908256 0.477489 33 1 0 4.806016 5.068100 3.477525 34 1 0 1.175385 6.308207 3.204902 35 1 0 -0.315145 9.996480 1.675665 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947618 38 1 0 1.182101 5.359792 11.989198 39 1 0 0.550276 6.202918 14.202503 40 1 0 0.637021 10.238034 12.704105 41 1 0 1.271603 9.382211 10.465759 42 1 0 4.678252 8.595884 4.964101 43 1 0 5.011942 6.930222 5.505238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439287 4.573248 0.966435 0.000000 6 N 6.820479 5.662831 5.608119 4.195394 4.768617 7 N 6.499009 5.409686 3.608215 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559495 11.585990 11.711602 11.630332 11 C 7.249722 5.498137 4.849331 4.596633 5.171543 12 C 5.552904 5.623224 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021127 2.345679 3.632859 2.790348 2.478001 17 C 6.303512 1.345655 4.092857 4.176811 3.809729 18 C 7.041099 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634408 4.184113 2.862422 2.982865 23 C 1.684113 8.359564 6.602207 4.424637 4.361877 24 C 2.559647 8.498670 6.067835 4.892954 4.870499 25 C 3.989777 9.719745 7.073191 6.352115 6.306129 26 C 4.675928 10.783780 8.427129 7.294738 7.213427 27 C 6.054419 11.958005 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362710 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480150 10.542723 10.552814 10.476170 32 H 8.294705 5.790263 5.422767 5.614061 6.127055 33 H 4.989776 6.008098 5.569251 2.732524 3.433368 34 H 4.729954 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657039 37 H 2.417307 9.125401 7.670042 5.196106 5.087972 38 H 4.385973 10.813406 8.811717 7.136280 7.039039 39 H 6.739939 12.807602 10.468864 9.416920 9.311161 40 H 7.149152 11.611979 8.228369 9.035948 9.010430 41 H 4.961147 9.337007 5.951450 6.592923 6.603460 42 H 4.926024 6.230874 2.320339 3.301608 4.063022 43 H 3.913072 6.722326 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634287 12.046078 16 C 4.468276 3.854311 3.564058 5.555653 12.881725 17 C 5.178745 4.476732 4.552790 6.588270 13.656221 18 C 5.880052 4.696408 5.041972 6.829443 13.631741 19 C 5.862076 4.229972 4.607097 6.128157 12.880210 20 C 5.190647 3.493450 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738197 5.838305 4.849365 1.340891 8.896657 23 C 8.455228 7.966731 6.810127 2.304266 7.769150 24 C 8.866280 8.018654 7.000686 1.337840 6.855097 25 C 10.289011 9.327622 8.364664 2.436105 5.384585 26 C 11.282696 10.492722 9.449566 3.714921 4.829027 27 C 12.602143 11.715368 10.717269 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891985 10.109217 4.213706 3.508636 30 C 10.797484 9.570043 8.758128 2.829223 4.829665 31 C 14.415214 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286138 4.216944 3.692370 5.764244 13.110414 35 H 6.717252 5.599464 6.054675 7.747339 14.287934 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171801 8.863931 7.655340 3.341183 7.707535 38 H 11.128203 10.552222 9.423943 4.074446 5.627806 39 H 13.398870 12.620345 11.574394 5.819621 3.488078 40 H 12.666480 11.238251 10.561227 4.852355 3.491369 41 H 10.204722 8.823987 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977836 3.228980 2.076943 4.571162 11.834266 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974043 4.736830 3.835185 2.397678 18 C 5.238676 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171987 5.630740 4.725180 5.827946 24 C 9.020055 7.602979 5.681664 4.787967 5.746610 25 C 10.384104 9.028334 7.001458 6.157608 7.021811 26 C 11.491308 9.995211 8.120742 7.290045 8.227430 27 C 12.757800 11.318310 9.356522 8.550090 9.423753 28 C 13.023184 11.758540 9.614962 8.834608 9.578703 29 C 12.064043 10.956020 8.696537 7.932781 8.571661 30 C 10.720473 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166610 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490501 3.745131 3.834467 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666087 37 H 9.641011 7.888610 6.541971 5.670634 6.789905 38 H 11.463641 9.829899 8.164817 7.335739 8.364061 39 H 13.625104 12.102631 10.237493 9.437018 10.354067 40 H 12.455586 11.497421 9.149013 8.428143 8.946261 41 H 10.016370 9.044143 6.719613 5.949649 6.509196 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476015 5.642012 6.061659 5.468435 4.279990 23 C 6.408856 7.594040 8.192720 7.764846 6.644481 24 C 6.519518 7.596146 7.962535 7.366986 6.288567 25 C 7.823655 8.809545 9.055693 8.400706 7.402344 26 C 8.937719 9.958487 10.299208 9.716186 8.710700 27 C 10.163327 11.120264 11.369754 10.743382 9.795631 28 C 10.406216 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765623 12.573243 12.590051 11.849690 11.036638 32 H 4.998294 5.238407 5.487044 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265069 8.455535 9.133467 8.777422 7.672719 38 H 8.977488 10.066412 10.546144 10.052868 9.004644 39 H 11.041151 12.021399 12.331909 11.749516 10.791329 40 H 9.894614 10.590922 10.412866 9.552587 8.817900 41 H 7.491146 8.275776 8.192078 7.338499 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809204 9.853327 10.012245 11.356742 33 H 4.650646 5.280671 6.621983 7.226283 8.671584 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874546 5.057717 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498383 5.227466 5.401932 6.716463 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495582 13.745711 13.962549 12.959629 11.630337 33 H 9.524555 10.875759 11.432065 10.739868 9.370669 34 H 8.925877 10.206832 10.590844 9.772325 8.428682 35 H 11.131278 12.154796 12.072741 10.946680 9.804968 36 H 6.253652 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570179 8.548666 7.261370 43 H 7.728339 8.978130 9.333055 8.520564 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976948 5.218762 3.846254 0.000000 35 H 13.277880 6.134409 7.332252 4.261878 0.000000 36 H 8.630444 6.780960 5.428345 4.509914 5.819173 37 H 6.599376 10.693909 7.232793 6.964315 10.051232 38 H 4.576851 12.497797 9.255616 8.835350 11.406559 39 H 2.671842 14.632225 11.594149 11.015855 13.117230 40 H 2.674210 13.300925 11.368312 10.294087 11.072102 41 H 4.594478 10.880484 8.940864 7.885353 8.953258 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707470 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670456 7.078034 8.488072 10.397815 8.884586 43 H 3.317051 6.056962 7.692572 9.801930 9.050151 41 42 43 41 H 0.000000 42 H 6.518574 0.000000 43 H 6.679008 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962242741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000010 -0.000006 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1956. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2700 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2485 1737. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000773 0.000000111 0.000000282 2 9 -0.000001447 -0.000001360 0.000000719 3 9 -0.000001219 -0.000000101 -0.000000580 4 8 -0.000000100 -0.000000117 0.000000064 5 1 -0.000000074 -0.000000351 0.000000357 6 7 -0.000001089 0.000000005 -0.000000597 7 7 -0.000001346 0.000000093 -0.000000845 8 7 -0.000000851 0.000000149 -0.000000657 9 7 0.000000464 0.000000178 0.000000086 10 7 0.000002100 0.000000676 0.000000403 11 6 -0.000001467 -0.000000017 -0.000000796 12 6 -0.000000706 0.000000103 -0.000000542 13 6 -0.000000568 0.000000274 -0.000000609 14 6 -0.000000417 -0.000000076 -0.000000173 15 6 -0.000000886 -0.000000387 -0.000000028 16 6 -0.000000968 -0.000000752 0.000000285 17 6 -0.000001389 -0.000001048 0.000000399 18 6 -0.000001720 -0.000001037 0.000000232 19 6 -0.000001658 -0.000000798 -0.000000097 20 6 -0.000001256 -0.000000383 -0.000000238 21 6 -0.000000177 0.000000045 -0.000000153 22 6 0.000000307 0.000000106 0.000000044 23 6 0.000001181 0.000000251 0.000000417 24 6 0.000000958 0.000000258 0.000000255 25 6 0.000001208 0.000000344 0.000000283 26 6 0.000001730 0.000000460 0.000000430 27 6 0.000001965 0.000000467 0.000000480 28 6 0.000001680 0.000000515 0.000000312 29 6 0.000001163 0.000000462 0.000000120 30 6 0.000000931 0.000000312 0.000000128 31 6 0.000001878 0.000000644 0.000000480 32 1 -0.000001847 -0.000000105 -0.000000913 33 1 -0.000000325 0.000000184 -0.000000383 34 1 -0.000000703 -0.000000757 0.000000448 35 1 -0.000002030 -0.000001328 0.000000349 36 1 -0.000000413 0.000000070 -0.000000300 37 1 0.000001563 0.000000283 0.000000555 38 1 0.000001950 0.000000464 0.000000585 39 1 0.000002350 0.000000604 0.000000652 40 1 0.000000932 0.000000427 0.000000065 41 1 0.000000528 0.000000270 0.000000002 42 1 -0.000000782 0.000000356 -0.000000831 43 1 -0.000000225 0.000000505 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000014 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 62 DE= -8.64D-12 DEPred=-1.16D-12 R= 7.43D+00 Trust test= 7.43D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00075 0.00254 0.00405 0.00445 0.00646 Eigenvalues --- 0.01169 0.01511 0.01544 0.01711 0.01798 Eigenvalues --- 0.01822 0.01842 0.01944 0.02066 0.02075 Eigenvalues --- 0.02076 0.02114 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02196 0.02210 0.02217 0.02258 Eigenvalues --- 0.02342 0.02436 0.02460 0.02505 0.02528 Eigenvalues --- 0.02652 0.04253 0.04530 0.04978 0.05505 Eigenvalues --- 0.05658 0.06337 0.06608 0.07083 0.07421 Eigenvalues --- 0.07643 0.08441 0.09365 0.11631 0.12680 Eigenvalues --- 0.15024 0.15697 0.15823 0.15928 0.15981 Eigenvalues --- 0.15999 0.16007 0.16009 0.16048 0.16157 Eigenvalues --- 0.16208 0.16388 0.18832 0.21155 0.22042 Eigenvalues --- 0.22684 0.23008 0.23139 0.23701 0.23783 Eigenvalues --- 0.23863 0.24238 0.24642 0.24817 0.25003 Eigenvalues --- 0.25082 0.25282 0.25844 0.26014 0.26411 Eigenvalues --- 0.27667 0.28730 0.32167 0.33430 0.34348 Eigenvalues --- 0.34420 0.34880 0.34991 0.35243 0.35334 Eigenvalues --- 0.35367 0.35395 0.35449 0.35568 0.35827 Eigenvalues --- 0.35876 0.36018 0.36512 0.37086 0.40385 Eigenvalues --- 0.40626 0.41075 0.41324 0.42010 0.42501 Eigenvalues --- 0.43254 0.44512 0.44964 0.45749 0.46027 Eigenvalues --- 0.46578 0.46648 0.46857 0.47367 0.48721 Eigenvalues --- 0.49479 0.50887 0.51720 0.52451 0.52639 Eigenvalues --- 0.53938 0.54458 0.55081 0.56310 0.57270 Eigenvalues --- 0.60224 0.66210 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.38917540D-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= 7.46838375D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00000 -0.00000 -2.17861 D44 1.02084 0.00000 0.00000 -0.00000 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-3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08997 0.00000 0.00000 0.00005 0.00005 -3.08992 D80 0.05222 0.00000 0.00000 0.00005 0.00005 0.05227 D81 0.06224 0.00000 0.00000 0.00006 0.00006 0.06229 D82 -3.07876 0.00000 0.00000 0.00005 0.00005 -3.07870 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.030177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199650 5.353763 7.722899 2 9 0 -0.353498 7.414144 1.484342 3 9 0 2.963316 10.151452 4.811902 4 8 0 2.740244 5.924221 5.048013 5 1 0 1.794797 5.733470 4.986837 6 7 0 5.151501 6.093387 1.618937 7 7 0 4.904639 8.153362 2.518832 8 7 0 4.749083 7.200241 3.462778 9 7 0 1.888302 7.724067 8.746886 10 7 0 -0.113393 9.155259 15.937400 11 6 0 5.144350 7.439307 1.435004 12 6 0 4.894501 5.982170 2.908596 13 6 0 4.423709 7.547752 4.821995 14 6 0 2.926491 7.315735 5.137598 15 6 0 2.019882 8.094280 4.129276 16 6 0 1.196837 7.390936 3.244493 17 6 0 0.432072 8.102576 2.332710 18 6 0 0.409469 9.498765 2.319987 19 6 0 1.253644 10.187282 3.171561 20 6 0 2.052438 9.486107 4.033080 21 6 0 2.575569 7.839581 6.472953 22 6 0 2.212786 7.118834 7.595195 23 6 0 1.762069 5.501673 9.342431 24 6 0 1.641624 6.846402 9.726003 25 6 0 1.267528 7.319210 11.067519 26 6 0 1.062575 6.428584 12.129271 27 6 0 0.707262 6.896656 13.384015 28 6 0 0.552449 8.273061 13.593232 29 6 0 0.757135 9.172970 12.538519 30 6 0 1.111684 8.694492 11.288471 31 6 0 0.185261 8.759829 14.886368 32 1 0 5.327098 7.908239 0.477504 33 1 0 4.805992 5.068086 3.477535 34 1 0 1.175383 6.308222 3.204884 35 1 0 -0.315109 9.996506 1.675635 36 1 0 2.591954 8.917318 6.599775 37 1 0 1.604509 4.619037 9.947616 38 1 0 1.182218 5.359798 11.989226 39 1 0 0.550399 6.202920 14.202534 40 1 0 0.636919 10.238023 12.704088 41 1 0 1.271494 9.382204 10.465738 42 1 0 4.678248 8.595872 4.964110 43 1 0 5.011922 6.930207 5.505250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048641 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791795 4.439291 4.573248 0.966435 0.000000 6 N 6.820471 5.662820 5.608125 4.195395 4.768621 7 N 6.499002 5.409678 3.608222 4.006298 4.649520 8 N 5.296954 5.476888 3.703882 2.859481 3.633452 9 N 2.600736 7.606988 4.746784 4.200823 4.255490 10 N 9.342353 14.559534 11.585994 11.711601 11.630334 11 C 7.249715 5.498127 4.849338 4.596633 5.171547 12 C 5.552894 5.623215 4.973425 3.036657 3.740201 13 C 4.263247 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522928 3.618176 2.363896 2.464173 2.521804 16 C 5.021139 2.345679 3.632860 2.790348 2.478006 17 C 6.303526 1.345655 4.092857 4.176811 3.809733 18 C 7.041112 2.371933 3.627365 5.064781 4.817538 19 C 6.706155 3.622142 2.369595 4.889247 4.839888 20 C 5.541905 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800575 2.873010 2.392943 2.693297 22 C 1.769734 6.634422 4.184112 2.862421 2.982865 23 C 1.684113 8.359589 6.602206 4.424635 4.361880 24 C 2.559647 8.498696 6.067835 4.892952 4.870501 25 C 3.989777 9.719775 7.073192 6.352113 6.306131 26 C 4.675927 10.783836 8.427126 7.294736 7.213439 27 C 6.054417 11.958061 9.442701 8.635252 8.546832 28 C 6.759910 12.173073 9.297978 9.128213 9.058863 29 C 6.313271 11.248191 8.094768 8.402070 8.362703 30 C 5.005741 9.995349 6.891823 7.019254 6.996063 31 C 8.183785 13.480187 10.542727 10.552813 10.476172 32 H 8.294699 5.790253 5.422773 5.614062 6.127059 33 H 4.989765 6.008090 5.569255 2.732524 3.433369 34 H 4.729965 2.553587 4.533170 2.448136 1.972148 35 H 8.027981 2.589722 4.539631 6.106686 5.795622 36 H 3.756892 6.091213 2.203971 3.374697 3.657036 37 H 2.417308 9.125428 7.670041 5.196105 5.087976 38 H 4.385972 10.813480 8.811710 7.136278 7.039058 39 H 6.739938 12.807674 10.468862 9.416919 9.311176 40 H 7.149151 11.611973 8.228379 9.035947 9.010418 41 H 4.961147 9.336987 5.951459 6.592922 6.603443 42 H 4.926016 6.230870 2.320342 3.301608 4.063022 43 H 3.913057 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007199 6.933342 6.031605 0.000000 10 N 15.559966 14.361142 13.530778 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521206 12 C 1.319711 2.205922 1.346091 6.793900 14.314232 13 C 3.592274 2.429529 1.440174 4.675911 12.112870 14 C 4.338868 3.387126 2.477943 3.777768 11.369278 15 C 4.484686 3.304367 2.948230 4.634296 12.046092 16 C 4.468270 3.854306 3.564052 5.555667 12.881748 17 C 5.178738 4.476726 4.552785 6.588287 13.656253 18 C 5.880046 4.696403 5.041968 6.829461 13.631777 19 C 5.862074 4.229971 4.607095 6.128170 12.880237 20 C 5.190648 3.493452 3.580827 5.035047 12.104261 21 C 5.765941 4.599792 3.767502 2.378330 9.926595 22 C 6.738193 5.838303 4.849361 1.340891 8.896657 23 C 8.455219 7.966724 6.810117 2.304266 7.769149 24 C 8.866272 8.018648 7.000678 1.337840 6.855097 25 C 10.289003 9.327616 8.364656 2.436105 5.384585 26 C 11.282676 10.492704 9.449544 3.714920 4.829028 27 C 12.602125 11.715352 10.717249 4.856174 3.506357 28 C 13.010995 11.899505 11.017657 5.056972 2.591668 29 C 12.166821 10.891993 10.109222 4.213708 3.508636 30 C 10.797488 9.570052 8.758135 2.829225 4.829665 31 C 14.415207 13.251275 12.399968 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582797 14.005484 34 H 4.286129 4.216937 3.692363 5.764257 13.110436 35 H 6.717245 5.599458 6.054670 7.747360 14.287978 36 H 6.271731 4.752497 4.176399 2.555203 9.724544 37 H 9.171791 8.863923 7.655330 3.341183 7.707530 38 H 11.128173 10.552192 9.423909 4.074443 5.627807 39 H 13.398845 12.620322 11.574366 5.819620 3.488078 40 H 12.666492 11.238268 10.561241 4.852358 3.491369 41 H 10.204737 8.824007 8.117637 2.466642 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986902 43 H 3.977836 3.228980 2.076943 4.571151 11.834249 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770212 2.560651 1.563581 0.000000 16 C 4.342747 3.971168 3.595248 2.565386 1.398191 17 C 4.842661 4.974037 4.736827 3.835185 2.397678 18 C 5.238670 5.729609 5.116700 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422082 22 C 6.829694 5.517954 3.572505 2.566697 3.605732 23 C 8.815988 7.171976 5.630729 4.725179 5.827955 24 C 9.020049 7.602970 5.681654 4.787966 5.746620 25 C 10.384099 9.028324 7.001449 6.157608 7.021823 26 C 11.491292 9.995188 8.120717 7.290042 8.227448 27 C 12.757785 11.318289 9.356500 8.550088 9.423772 28 C 13.023179 11.758531 9.614954 8.834608 9.578716 29 C 12.064049 10.956022 8.696542 7.932784 8.571667 30 C 10.720480 9.585859 7.355259 6.559553 7.241489 31 C 14.397067 13.166600 10.987502 10.229285 10.932696 32 H 1.081713 3.131628 4.452041 5.275458 4.930286 33 H 3.147873 1.080312 2.846482 3.367530 4.164736 34 H 4.490493 3.745122 3.834463 2.795862 2.181211 35 H 6.033479 6.691422 6.192929 5.447907 3.884714 36 H 5.947613 5.248011 2.896815 2.194298 2.666088 37 H 9.641003 7.888598 6.541961 5.670634 6.789914 38 H 11.463614 9.829864 8.164779 7.335733 8.364083 39 H 13.625082 12.102603 10.237462 9.437015 10.354089 40 H 12.455600 11.497432 9.149028 8.428148 8.946263 41 H 10.016387 9.044159 6.719636 5.949654 6.509192 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539088 4.669621 4.969106 4.261265 2.989598 22 C 4.476026 5.642025 6.061671 5.468443 4.279995 23 C 6.408873 7.594061 8.192740 7.764861 6.644489 24 C 6.519535 7.596168 7.962557 7.367002 6.288576 25 C 7.823675 8.809571 9.055719 8.400725 7.402355 26 C 8.937753 9.958533 10.299254 9.716218 8.710717 27 C 10.163361 11.120310 11.369801 10.743415 9.795649 28 C 10.406238 11.262456 11.340585 10.619188 9.752844 29 C 9.473537 10.266934 10.229634 9.434789 8.609202 30 C 8.149362 9.000994 9.031815 8.254260 7.358830 31 C 11.765646 12.573274 12.590085 11.849716 11.036653 32 H 4.998289 5.238401 5.487039 5.389342 5.084799 33 H 4.298365 5.445175 6.348248 6.238507 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851468 4.839206 3.893140 2.683752 37 H 7.265086 8.455557 9.133488 8.777436 7.672728 38 H 8.977533 10.066471 10.546202 10.052906 9.004664 39 H 11.041193 12.021457 12.331967 11.749556 10.791351 40 H 9.894612 10.590919 10.412867 9.552591 8.817905 41 H 7.491135 8.275761 8.192065 7.338493 6.480722 42 H 4.065609 5.019723 5.101870 4.180160 2.924759 43 H 4.458494 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470768 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985515 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471145 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853320 10.012241 11.356738 33 H 4.650645 5.280664 6.621969 7.226271 8.671572 34 H 3.871157 4.583463 6.218054 6.559879 7.927901 35 H 6.001883 7.050705 9.126771 8.863430 9.893439 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206450 4.843943 2.713279 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952548 6.189788 5.916055 4.624014 3.405215 41 H 4.474665 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896505 6.103102 5.912475 7.107354 43 H 2.774747 3.498373 5.227447 5.401915 6.716446 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495568 13.745698 13.962546 12.959637 11.630345 33 H 9.524530 10.875735 11.432053 10.739867 9.370670 34 H 8.925911 10.206865 10.590864 9.772331 8.428684 35 H 11.131334 12.154854 12.072781 10.946696 9.804978 36 H 6.253649 7.325370 7.313214 6.220980 4.921862 37 H 2.885788 4.219175 5.267755 5.307460 4.318577 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313228 9.463132 9.570171 8.548674 7.261380 43 H 7.728300 8.978093 9.333038 8.520567 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850744 4.163917 0.000000 34 H 11.976969 5.218755 3.846245 0.000000 35 H 13.277922 6.134401 7.332247 4.261879 0.000000 36 H 8.630447 6.780963 5.428345 4.509916 5.819177 37 H 6.599372 10.693902 7.232779 6.964332 10.051257 38 H 4.576851 12.497773 9.255578 8.835395 11.406630 39 H 2.671842 14.632206 11.594117 11.015898 13.117302 40 H 2.674210 13.300941 11.368320 10.294083 11.072102 41 H 4.594478 10.880502 8.940877 7.885341 8.953244 42 H 10.893348 4.585137 3.830339 4.538533 6.140802 43 H 10.707453 5.131678 2.760712 4.516368 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609802 2.212517 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544391 6.333038 4.960388 4.305216 0.000000 41 H 4.111618 4.802823 4.302178 4.958979 2.478976 42 H 2.670458 7.078023 8.488030 10.397781 8.884607 43 H 3.317052 6.056945 7.692513 9.801882 9.050169 41 42 43 41 H 0.000000 42 H 6.518604 0.000000 43 H 6.679036 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167036 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959677125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000051 0.000029 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3219 1004. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 0.000000157 0.000000358 2 9 -0.000001461 -0.000001375 0.000000691 3 9 -0.000001223 -0.000000116 -0.000000587 4 8 -0.000000051 -0.000000042 0.000000018 5 1 -0.000000131 -0.000000365 0.000000345 6 7 -0.000001050 0.000000034 -0.000000689 7 7 -0.000001334 0.000000039 -0.000000804 8 7 -0.000000829 0.000000161 -0.000000691 9 7 0.000000493 0.000000183 0.000000035 10 7 0.000002108 0.000000667 0.000000377 11 6 -0.000001502 -0.000000048 -0.000000806 12 6 -0.000000731 0.000000184 -0.000000456 13 6 -0.000000610 0.000000269 -0.000000606 14 6 -0.000000426 -0.000000091 -0.000000165 15 6 -0.000000856 -0.000000490 0.000000030 16 6 -0.000000945 -0.000000732 0.000000295 17 6 -0.000001353 -0.000000997 0.000000438 18 6 -0.000001734 -0.000001149 0.000000204 19 6 -0.000001729 -0.000000628 -0.000000154 20 6 -0.000001183 -0.000000443 -0.000000163 21 6 -0.000000182 0.000000082 -0.000000212 22 6 0.000000257 0.000000052 0.000000113 23 6 0.000001185 0.000000218 0.000000322 24 6 0.000000967 0.000000269 0.000000289 25 6 0.000001211 0.000000378 0.000000253 26 6 0.000001716 0.000000465 0.000000457 27 6 0.000001929 0.000000576 0.000000499 28 6 0.000001685 0.000000487 0.000000313 29 6 0.000001163 0.000000408 0.000000216 30 6 0.000000942 0.000000305 0.000000116 31 6 0.000001890 0.000000629 0.000000435 32 1 -0.000001844 -0.000000109 -0.000000924 33 1 -0.000000327 0.000000158 -0.000000375 34 1 -0.000000720 -0.000000755 0.000000444 35 1 -0.000002042 -0.000001318 0.000000363 36 1 -0.000000413 0.000000068 -0.000000283 37 1 0.000001560 0.000000269 0.000000554 38 1 0.000001921 0.000000443 0.000000580 39 1 0.000002337 0.000000605 0.000000631 40 1 0.000000951 0.000000422 0.000000062 41 1 0.000000550 0.000000275 0.000000003 42 1 -0.000000770 0.000000359 -0.000000832 43 1 -0.000000212 0.000000494 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000829 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 0.000000026 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= 1.41D-11 DEPred=-5.03D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00083 0.00262 0.00388 0.00446 0.00628 Eigenvalues --- 0.01163 0.01510 0.01548 0.01710 0.01799 Eigenvalues --- 0.01828 0.01842 0.01908 0.02061 0.02075 Eigenvalues --- 0.02076 0.02120 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02198 0.02211 0.02217 0.02259 Eigenvalues --- 0.02355 0.02436 0.02463 0.02503 0.02527 Eigenvalues --- 0.02639 0.04252 0.04501 0.04979 0.05503 Eigenvalues --- 0.05651 0.06295 0.06603 0.07115 0.07422 Eigenvalues --- 0.07645 0.08442 0.09354 0.11709 0.12677 Eigenvalues --- 0.15046 0.15672 0.15815 0.15936 0.15977 Eigenvalues --- 0.15999 0.16007 0.16011 0.16046 0.16159 Eigenvalues --- 0.16205 0.16382 0.18815 0.21050 0.22043 Eigenvalues --- 0.22684 0.23010 0.23157 0.23701 0.23738 Eigenvalues --- 0.23854 0.24235 0.24654 0.24794 0.24986 Eigenvalues --- 0.25068 0.25294 0.25845 0.26005 0.26412 Eigenvalues --- 0.27675 0.28739 0.32211 0.33486 0.34338 Eigenvalues --- 0.34442 0.34873 0.34992 0.35243 0.35332 Eigenvalues --- 0.35366 0.35395 0.35448 0.35569 0.35827 Eigenvalues --- 0.35874 0.36029 0.36419 0.37056 0.40376 Eigenvalues --- 0.40575 0.41038 0.41271 0.42010 0.42502 Eigenvalues --- 0.43265 0.44478 0.44893 0.45763 0.45983 Eigenvalues --- 0.46569 0.46641 0.46845 0.47338 0.48722 Eigenvalues --- 0.49473 0.50920 0.51694 0.52444 0.52619 Eigenvalues --- 0.53963 0.54475 0.55031 0.56305 0.57306 Eigenvalues --- 0.60257 0.66298 1.27014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.22838304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.31156268D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00001 0.00001 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76280 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10503 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03760 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33329 -0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41229 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00001 0.00001 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00001 0.00001 2.00224 D42 -1.08150 -0.00000 0.00000 0.00001 0.00001 -1.08150 D43 -2.17861 -0.00000 0.00000 0.00001 0.00001 -2.17860 D44 1.02084 -0.00000 0.00000 0.00001 0.00001 1.02085 D45 0.09630 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0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08992 -0.00000 0.00000 -0.00008 -0.00008 -3.09000 D80 0.05227 -0.00000 0.00000 -0.00008 -0.00008 0.05219 D81 0.06229 -0.00000 0.00000 -0.00008 -0.00008 0.06221 D82 -3.07870 -0.00000 0.00000 -0.00008 -0.00008 -3.07879 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.368296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199686 5.353759 7.722906 2 9 0 -0.353527 7.414104 1.484389 3 9 0 2.963309 10.151449 4.811896 4 8 0 2.740282 5.924218 5.048017 5 1 0 1.794838 5.733455 4.986843 6 7 0 5.151500 6.093413 1.618917 7 7 0 4.904627 8.153384 2.518816 8 7 0 4.749090 7.200261 3.462762 9 7 0 1.888320 7.724064 8.746887 10 7 0 -0.113426 9.155273 15.937382 11 6 0 5.144335 7.439332 1.434985 12 6 0 4.894514 5.982192 2.908578 13 6 0 4.423725 7.547769 4.821982 14 6 0 2.926514 7.315733 5.137600 15 6 0 2.019884 8.094267 4.129288 16 6 0 1.196832 7.390914 3.244518 17 6 0 0.432049 8.102544 2.332744 18 6 0 0.409433 9.498734 2.320018 19 6 0 1.253613 10.187261 3.171579 20 6 0 2.052426 9.486094 4.033088 21 6 0 2.575595 7.839578 6.472956 22 6 0 2.212813 7.118830 7.595199 23 6 0 1.762092 5.501670 9.342434 24 6 0 1.641637 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062477 6.428580 12.129246 27 6 0 0.707154 6.896656 13.383985 28 6 0 0.552433 8.273068 13.593221 29 6 0 0.757218 9.172981 12.538530 30 6 0 1.111775 8.694499 11.288486 31 6 0 0.185235 8.759840 14.886354 32 1 0 5.327069 7.908268 0.477483 33 1 0 4.806019 5.068107 3.477516 34 1 0 1.175387 6.308199 3.204912 35 1 0 -0.315160 9.996467 1.675677 36 1 0 2.591975 8.917315 6.599778 37 1 0 1.604539 4.619033 9.947620 38 1 0 1.182041 5.359788 11.989186 39 1 0 0.550212 6.202917 14.202487 40 1 0 0.637073 10.238039 12.704113 41 1 0 1.271660 9.382214 10.465770 42 1 0 4.678253 8.595891 4.964095 43 1 0 5.011953 6.930230 5.505232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048618 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439284 4.573249 0.966435 0.000000 6 N 6.820483 5.662831 5.608116 4.195394 4.768614 7 N 6.499013 5.409692 3.608213 4.006300 4.649517 8 N 5.296967 5.476896 3.703875 2.859481 3.633448 9 N 2.600736 7.606959 4.746784 4.200824 4.255489 10 N 9.342355 14.559476 11.585987 11.711602 11.630331 11 C 7.249726 5.498142 4.849328 4.596634 5.171542 12 C 5.552908 5.623222 4.973418 3.036656 3.740194 13 C 4.263260 5.829197 2.985309 2.349679 3.198431 14 C 3.325872 4.910631 2.854598 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521801 16 C 5.021123 2.345679 3.632860 2.790348 2.477999 17 C 6.303507 1.345655 4.092857 4.176812 3.809727 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693300 22 C 1.769733 6.634402 4.184113 2.862422 2.982866 23 C 1.684113 8.359553 6.602207 4.424638 4.361877 24 C 2.559647 8.498658 6.067835 4.892954 4.870499 25 C 3.989778 9.719730 7.073190 6.352115 6.306128 26 C 4.675929 10.783752 8.427130 7.294738 7.213422 27 C 6.054420 11.957976 9.442702 8.635254 8.546817 28 C 6.759912 12.173020 9.297974 9.128214 9.058860 29 C 6.313272 11.248175 8.094758 8.402071 8.362713 30 C 5.005742 9.995342 6.891814 7.019255 6.996075 31 C 8.183787 13.480131 10.542721 10.552814 10.476170 32 H 8.294709 5.790270 5.422764 5.614063 6.127054 33 H 4.989780 6.008093 5.569248 2.732521 3.433361 34 H 4.729949 2.553586 4.533171 2.448137 1.972138 35 H 8.027961 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657041 37 H 2.417307 9.125389 7.670042 5.196106 5.087971 38 H 4.385975 10.813369 8.811720 7.136281 7.039030 39 H 6.739941 12.807566 10.468866 9.416921 9.311153 40 H 7.149152 11.611982 8.228363 9.035948 9.010436 41 H 4.961147 9.337018 5.951444 6.592923 6.603468 42 H 4.926028 6.230874 2.320336 3.301608 4.063021 43 H 3.913079 6.722327 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031612 0.000000 10 N 15.559977 14.361148 13.530790 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009159 15.521212 12 C 1.319711 2.205922 1.346091 6.793907 14.314246 13 C 3.592274 2.429529 1.440174 4.675921 12.112883 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484685 3.304370 2.948231 4.634283 12.046072 16 C 4.468276 3.854316 3.564059 5.555646 12.881713 17 C 5.178743 4.476736 4.552790 6.588262 13.656205 18 C 5.880048 4.696410 5.041971 6.829437 13.631726 19 C 5.862071 4.229972 4.607094 6.128153 12.880199 20 C 5.190643 3.493450 3.580824 5.035036 12.104238 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738198 5.838308 4.849368 1.340891 8.896657 23 C 8.455233 7.966736 6.810133 2.304266 7.769152 24 C 8.866284 8.018658 7.000691 1.337840 6.855098 25 C 10.289015 9.327626 8.364669 2.436104 5.384586 26 C 11.282706 10.492732 9.449579 3.714922 4.829027 27 C 12.602153 11.715377 10.717280 4.856175 3.506357 28 C 13.011007 11.899512 11.017670 5.056971 2.591668 29 C 12.166816 10.891982 10.109215 4.213705 3.508636 30 C 10.797481 9.570040 8.758125 2.829221 4.829665 31 C 14.415218 13.251281 12.399980 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005503 34 H 4.286140 4.216951 3.692372 5.764237 13.110403 35 H 6.717248 5.599466 6.054673 7.747332 14.287916 36 H 6.271727 4.752494 4.176396 2.555202 9.724540 37 H 9.171806 8.863935 7.655345 3.341183 7.707537 38 H 11.128220 10.552238 9.423963 4.074448 5.627806 39 H 13.398884 12.620358 11.574410 5.819621 3.488078 40 H 12.666474 11.238243 10.561219 4.852353 3.491369 41 H 10.204714 8.823976 8.117608 2.466636 5.648761 42 H 4.204352 2.495285 2.051049 4.780516 11.986915 43 H 3.977836 3.228979 2.076944 4.571169 11.834276 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258818 1.547610 0.000000 15 C 4.177367 3.770211 2.560652 1.563582 0.000000 16 C 4.342756 3.971172 3.595252 2.565387 1.398191 17 C 4.842671 4.974040 4.736830 3.835185 2.397678 18 C 5.238675 5.729610 5.116702 4.363480 2.799917 19 C 5.069969 5.568477 4.443013 3.861284 2.425902 20 C 4.527613 4.649658 3.162676 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829699 5.517961 3.572514 2.566697 3.605724 23 C 8.816000 7.171993 5.630746 4.725180 5.827942 24 C 9.020059 7.602984 5.681669 4.787967 5.746606 25 C 10.384108 9.028339 7.001464 6.157608 7.021806 26 C 11.491318 9.995223 8.120756 7.290047 8.227422 27 C 12.757809 11.318321 9.356535 8.550091 9.423745 28 C 13.023187 11.758546 9.614968 8.834607 9.578696 29 C 12.064040 10.956018 8.696534 7.932779 8.571657 30 C 10.720470 9.585854 7.355249 6.559548 7.241482 31 C 14.397074 13.166615 10.987515 10.229284 10.932675 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367527 4.164733 34 H 4.490507 3.745131 3.834469 2.795864 2.181212 35 H 6.033485 6.691423 6.192931 5.447907 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641016 7.888615 6.541977 5.670634 6.789901 38 H 11.463657 9.829918 8.164838 7.335743 8.364051 39 H 13.625117 12.102647 10.237510 9.437020 10.354057 40 H 12.455578 11.497415 9.149005 8.428140 8.946260 41 H 10.016361 9.044135 6.719602 5.949645 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766800 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669614 4.969100 4.261261 2.989595 22 C 4.476011 5.642007 6.061655 5.468432 4.279988 23 C 6.408849 7.594031 8.192712 7.764842 6.644478 24 C 6.519510 7.596136 7.962527 7.366981 6.288563 25 C 7.823646 8.809533 9.055682 8.400698 7.402339 26 C 8.937702 9.958465 10.299187 9.716173 8.710692 27 C 10.163310 11.120242 11.369733 10.743368 9.795623 28 C 10.406205 11.262411 11.340539 10.619154 9.752823 29 C 9.473526 10.266919 10.229617 9.434773 8.609190 30 C 8.149355 9.000986 9.031805 8.254250 7.358821 31 C 11.765612 12.573228 12.590036 11.849680 11.036631 32 H 4.998299 5.238412 5.487045 5.389342 5.084796 33 H 4.298366 5.445175 6.348247 6.238504 5.235413 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683751 37 H 7.265062 8.455526 9.133459 8.777417 7.672716 38 H 8.977466 10.066383 10.546118 10.052851 9.004636 39 H 11.041129 12.021370 12.331881 11.749498 10.791320 40 H 9.894615 10.590924 10.412868 9.552587 8.817898 41 H 7.491152 8.275784 8.192087 7.338505 6.480724 42 H 4.065612 5.019726 5.101871 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853331 10.012248 11.356744 33 H 4.650645 5.280672 6.621988 7.226288 8.671590 34 H 3.871152 4.583448 6.218029 6.559854 7.927873 35 H 6.001877 7.050687 9.126737 8.863393 9.893394 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206459 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874547 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103118 5.912490 7.107369 43 H 2.774751 3.498388 5.227476 5.401941 6.716473 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451556 3.715830 32 H 12.495591 13.745719 13.962551 12.959626 11.630333 33 H 9.524569 10.875772 11.432072 10.739868 9.370668 34 H 8.925860 10.206814 10.590833 9.772322 8.428680 35 H 11.131253 12.154770 12.072725 10.946676 9.804966 36 H 6.253653 7.325373 7.313210 6.220971 4.921852 37 H 2.885790 4.219179 5.267762 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313270 9.463170 9.570185 8.548662 7.261365 43 H 7.728361 8.978150 9.333065 8.520562 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850763 4.163917 0.000000 34 H 11.976937 5.218769 3.846249 0.000000 35 H 13.277862 6.134410 7.332246 4.261878 0.000000 36 H 8.630442 6.780959 5.428343 4.509913 5.819173 37 H 6.599379 10.693913 7.232799 6.964306 10.051223 38 H 4.576850 12.497812 9.255637 8.835326 11.406527 39 H 2.671842 14.632236 11.594166 11.015833 13.117197 40 H 2.674210 13.300917 11.368307 10.294088 11.072106 41 H 4.594478 10.880475 8.940856 7.885360 8.953270 42 H 10.893361 4.585136 3.830340 4.538538 6.140804 43 H 10.707479 5.131678 2.760714 4.516374 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609813 2.212513 0.000000 39 H 8.326941 4.660922 2.451281 0.000000 40 H 6.544377 6.333047 4.960388 4.305216 0.000000 41 H 4.111601 4.802831 4.302178 4.958979 2.478975 42 H 2.670454 7.078039 8.488095 10.397834 8.884575 43 H 3.317050 6.056972 7.692605 9.801957 9.050142 41 42 43 41 H 0.000000 42 H 6.518559 0.000000 43 H 6.678993 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963536847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000080 -0.000046 0.000027 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 365 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 0.000000138 0.000000292 2 9 -0.000001440 -0.000001360 0.000000695 3 9 -0.000001208 -0.000000114 -0.000000605 4 8 -0.000000020 -0.000000164 0.000000061 5 1 -0.000000118 -0.000000340 0.000000385 6 7 -0.000001081 0.000000012 -0.000000669 7 7 -0.000001421 0.000000014 -0.000000877 8 7 -0.000000786 0.000000134 -0.000000649 9 7 0.000000478 0.000000189 -0.000000015 10 7 0.000002113 0.000000673 0.000000398 11 6 -0.000001424 0.000000046 -0.000000799 12 6 -0.000000735 0.000000172 -0.000000460 13 6 -0.000000598 0.000000224 -0.000000556 14 6 -0.000000495 0.000000134 -0.000000249 15 6 -0.000000791 -0.000000605 0.000000093 16 6 -0.000000986 -0.000000675 0.000000247 17 6 -0.000001390 -0.000000998 0.000000422 18 6 -0.000001690 -0.000001123 0.000000200 19 6 -0.000001700 -0.000000749 -0.000000108 20 6 -0.000001271 -0.000000332 -0.000000216 21 6 -0.000000173 -0.000000028 -0.000000213 22 6 0.000000364 0.000000159 0.000000130 23 6 0.000001229 0.000000226 0.000000367 24 6 0.000000859 0.000000237 0.000000342 25 6 0.000001231 0.000000387 0.000000263 26 6 0.000001732 0.000000443 0.000000438 27 6 0.000001949 0.000000647 0.000000526 28 6 0.000001683 0.000000487 0.000000327 29 6 0.000001130 0.000000392 0.000000249 30 6 0.000000947 0.000000297 0.000000106 31 6 0.000001888 0.000000611 0.000000371 32 1 -0.000001838 -0.000000115 -0.000000935 33 1 -0.000000331 0.000000166 -0.000000365 34 1 -0.000000719 -0.000000758 0.000000455 35 1 -0.000002055 -0.000001330 0.000000362 36 1 -0.000000425 0.000000074 -0.000000290 37 1 0.000001572 0.000000268 0.000000592 38 1 0.000001972 0.000000423 0.000000540 39 1 0.000002349 0.000000601 0.000000632 40 1 0.000000938 0.000000415 0.000000053 41 1 0.000000533 0.000000275 -0.000000021 42 1 -0.000000749 0.000000360 -0.000000826 43 1 -0.000000211 0.000000487 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000026 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 64 DE= -2.73D-12 DEPred=-1.37D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00075 0.00257 0.00400 0.00446 0.00652 Eigenvalues --- 0.01171 0.01514 0.01542 0.01711 0.01797 Eigenvalues --- 0.01815 0.01845 0.01939 0.02067 0.02074 Eigenvalues --- 0.02076 0.02116 0.02138 0.02143 0.02180 Eigenvalues --- 0.02184 0.02197 0.02211 0.02217 0.02263 Eigenvalues --- 0.02346 0.02436 0.02461 0.02505 0.02527 Eigenvalues --- 0.02650 0.04253 0.04529 0.04974 0.05505 Eigenvalues --- 0.05660 0.06352 0.06611 0.07093 0.07424 Eigenvalues --- 0.07646 0.08441 0.09364 0.11626 0.12678 Eigenvalues --- 0.15017 0.15694 0.15811 0.15930 0.15981 Eigenvalues --- 0.15998 0.16007 0.16009 0.16049 0.16160 Eigenvalues --- 0.16210 0.16386 0.18814 0.21128 0.22043 Eigenvalues --- 0.22681 0.23003 0.23144 0.23692 0.23790 Eigenvalues --- 0.23860 0.24231 0.24640 0.24787 0.24995 Eigenvalues --- 0.25075 0.25288 0.25844 0.26031 0.26406 Eigenvalues --- 0.27655 0.28734 0.32182 0.33445 0.34345 Eigenvalues --- 0.34420 0.34876 0.34992 0.35242 0.35335 Eigenvalues --- 0.35367 0.35397 0.35450 0.35568 0.35828 Eigenvalues --- 0.35875 0.36023 0.36487 0.37061 0.40362 Eigenvalues --- 0.40630 0.41039 0.41318 0.42002 0.42499 Eigenvalues --- 0.43246 0.44483 0.44937 0.45755 0.46053 Eigenvalues --- 0.46579 0.46642 0.46860 0.47340 0.48744 Eigenvalues --- 0.49477 0.50896 0.51732 0.52444 0.52614 Eigenvalues --- 0.53953 0.54453 0.55066 0.56278 0.57266 Eigenvalues --- 0.60228 0.66224 1.27015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.66379707D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61912 0.38088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 -0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 -0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 -0.00000 -0.00000 -0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 -0.00000 -0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 -0.00000 -0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D76 3.13585 -0.00000 -0.00000 0.00000 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-0.00380 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.264374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484372 3 9 0 2.963312 10.151450 4.811898 4 8 0 2.740268 5.924219 5.048015 5 1 0 1.794823 5.733461 4.986841 6 7 0 5.151504 6.093402 1.618925 7 7 0 4.904630 8.153375 2.518821 8 7 0 4.749089 7.200253 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894513 5.982183 2.908586 13 6 0 4.423720 7.547762 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244509 17 6 0 0.432056 8.102557 2.332733 18 6 0 0.409444 9.498746 2.320009 19 6 0 1.253623 10.187270 3.171574 20 6 0 2.052430 9.486099 4.033086 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062513 6.428582 12.129254 27 6 0 0.707194 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757187 9.172977 12.538525 30 6 0 1.111741 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908255 0.477490 33 1 0 4.806016 5.068099 3.477525 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315144 9.996482 1.675666 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182107 5.359792 11.989200 39 1 0 0.550282 6.202918 14.202504 40 1 0 0.637015 10.238033 12.704103 41 1 0 1.271597 9.382210 10.465757 42 1 0 4.678252 8.595884 4.964101 43 1 0 5.011941 6.930221 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439287 4.573249 0.966435 0.000000 6 N 6.820478 5.662831 5.608120 4.195394 4.768618 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559496 11.585990 11.711602 11.630332 11 C 7.249722 5.498137 4.849332 4.596632 5.171542 12 C 5.552904 5.623225 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041099 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634408 4.184113 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361877 24 C 2.559647 8.498670 6.067835 4.892954 4.870499 25 C 3.989777 9.719745 7.073191 6.352115 6.306129 26 C 4.675928 10.783781 8.427128 7.294738 7.213428 27 C 6.054419 11.958006 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476170 32 H 8.294705 5.790262 5.422767 5.614061 6.127054 33 H 4.989776 6.008099 5.569252 2.732525 3.433368 34 H 4.729954 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196106 5.087973 38 H 4.385973 10.813409 8.811716 7.136280 7.039040 39 H 6.739939 12.807605 10.468864 9.416920 9.311161 40 H 7.149152 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881725 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880052 4.696408 5.041972 6.829443 13.631742 19 C 5.862077 4.229973 4.607097 6.128157 12.880210 20 C 5.190647 3.493450 3.580827 5.035038 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738197 5.838305 4.849365 1.340891 8.896657 23 C 8.455228 7.966731 6.810127 2.304266 7.769150 24 C 8.866280 8.018654 7.000686 1.337840 6.855097 25 C 10.289011 9.327622 8.364664 2.436105 5.384585 26 C 11.282695 10.492721 9.449566 3.714921 4.829027 27 C 12.602142 11.715367 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717253 5.599464 6.054675 7.747339 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724542 37 H 9.171800 8.863930 7.655340 3.341183 7.707534 38 H 11.128202 10.552220 9.423942 4.074446 5.627806 39 H 13.398869 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238252 10.561228 4.852355 3.491369 41 H 10.204723 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069972 5.568483 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171987 5.630740 4.725180 5.827946 24 C 9.020055 7.602979 5.681663 4.787967 5.746610 25 C 10.384104 9.028334 7.001458 6.157608 7.021811 26 C 11.491308 9.995210 8.120741 7.290045 8.227431 27 C 12.757799 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758540 9.614962 8.834608 9.578703 29 C 12.064043 10.956020 8.696537 7.932781 8.571660 30 C 10.720473 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229285 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490501 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947610 5.248010 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164815 7.335739 8.364062 39 H 13.625103 12.102630 10.237491 9.437018 10.354068 40 H 12.455587 11.497422 9.149014 8.428143 8.946260 41 H 10.016371 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969101 4.261261 2.989595 22 C 4.476016 5.642012 6.061659 5.468435 4.279990 23 C 6.408856 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596146 7.962535 7.366986 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958489 10.299209 9.716187 8.710700 27 C 10.163328 11.120265 11.369755 10.743383 9.795631 28 C 10.406216 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266923 10.229620 9.434777 8.609193 30 C 8.149357 9.000987 9.031805 8.254251 7.358823 31 C 11.765624 12.573243 12.590052 11.849691 11.036638 32 H 4.998294 5.238407 5.487044 5.389344 5.084798 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941332 4.851465 4.839202 3.893137 2.683751 37 H 7.265070 8.455535 9.133467 8.777422 7.672719 38 H 8.977490 10.066414 10.546146 10.052869 9.004645 39 H 11.041152 12.021401 12.331910 11.749517 10.791330 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491145 8.275774 8.192076 7.338498 6.480722 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809204 9.853326 10.012245 11.356741 33 H 4.650647 5.280670 6.621982 7.226282 8.671583 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227465 5.401932 6.716463 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745710 13.962549 12.959630 11.630338 33 H 9.524554 10.875758 11.432065 10.739868 9.370669 34 H 8.925878 10.206833 10.590845 9.772325 8.428681 35 H 11.131279 12.154797 12.072741 10.946679 9.804966 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570179 8.548667 7.261371 43 H 7.728338 8.978128 9.333055 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976949 5.218762 3.846254 0.000000 35 H 13.277880 6.134410 7.332253 4.261878 0.000000 36 H 8.630444 6.780960 5.428345 4.509914 5.819173 37 H 6.599376 10.693909 7.232792 6.964315 10.051232 38 H 4.576851 12.497796 9.255614 8.835351 11.406561 39 H 2.671842 14.632224 11.594147 11.015857 13.117232 40 H 2.674210 13.300926 11.368312 10.294086 11.072100 41 H 4.594478 10.880485 8.940865 7.885352 8.953256 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670456 7.078034 8.488070 10.397813 8.884588 43 H 3.317051 6.056962 7.692570 9.801928 9.050152 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679010 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962127302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000031 0.000018 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1780 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1943 1817. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000812 0.000000070 0.000000143 2 9 -0.000001442 -0.000001339 0.000000742 3 9 -0.000001262 -0.000000162 -0.000000638 4 8 -0.000000067 -0.000000126 0.000000066 5 1 -0.000000096 -0.000000339 0.000000368 6 7 -0.000001090 -0.000000004 -0.000000625 7 7 -0.000001346 0.000000065 -0.000000838 8 7 -0.000000847 0.000000190 -0.000000674 9 7 0.000000440 0.000000328 0.000000137 10 7 0.000002099 0.000000677 0.000000400 11 6 -0.000001474 0.000000009 -0.000000776 12 6 -0.000000708 0.000000105 -0.000000521 13 6 -0.000000560 0.000000264 -0.000000641 14 6 -0.000000360 -0.000000145 -0.000000309 15 6 -0.000000963 -0.000000183 -0.000000096 16 6 -0.000000992 -0.000000797 0.000000285 17 6 -0.000001351 -0.000000958 0.000000393 18 6 -0.000001544 -0.000000669 0.000000407 19 6 -0.000001661 -0.000001655 -0.000000087 20 6 -0.000001375 -0.000000008 -0.000000349 21 6 -0.000000124 0.000000113 -0.000000277 22 6 0.000000280 0.000000002 0.000000106 23 6 0.000001150 0.000000256 0.000000551 24 6 0.000000939 0.000000161 0.000000342 25 6 0.000001204 0.000000358 0.000000291 26 6 0.000001722 0.000000459 0.000000417 27 6 0.000001962 0.000000384 0.000000456 28 6 0.000001686 0.000000511 0.000000287 29 6 0.000001189 0.000000512 0.000000064 30 6 0.000000950 0.000000299 0.000000113 31 6 0.000001847 0.000000685 0.000000592 32 1 -0.000001848 -0.000000109 -0.000000913 33 1 -0.000000327 0.000000171 -0.000000377 34 1 -0.000000700 -0.000000769 0.000000448 35 1 -0.000002022 -0.000001377 0.000000374 36 1 -0.000000416 0.000000147 -0.000000282 37 1 0.000001554 0.000000241 0.000000578 38 1 0.000001930 0.000000455 0.000000577 39 1 0.000002323 0.000000597 0.000000665 40 1 0.000000949 0.000000443 0.000000081 41 1 0.000000550 0.000000277 0.000000004 42 1 -0.000000788 0.000000370 -0.000000818 43 1 -0.000000223 0.000000492 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000071 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 65 DE= -9.09D-12 DEPred=-5.26D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00263 0.00389 0.00447 0.00630 Eigenvalues --- 0.01168 0.01514 0.01550 0.01711 0.01799 Eigenvalues --- 0.01833 0.01852 0.01911 0.02062 0.02075 Eigenvalues --- 0.02076 0.02118 0.02138 0.02143 0.02181 Eigenvalues --- 0.02183 0.02199 0.02211 0.02217 0.02271 Eigenvalues --- 0.02371 0.02435 0.02462 0.02505 0.02526 Eigenvalues --- 0.02643 0.04255 0.04514 0.04973 0.05506 Eigenvalues --- 0.05651 0.06312 0.06603 0.07121 0.07417 Eigenvalues --- 0.07643 0.08442 0.09329 0.11600 0.12692 Eigenvalues --- 0.15095 0.15689 0.15803 0.15934 0.15986 Eigenvalues --- 0.15998 0.16007 0.16011 0.16053 0.16132 Eigenvalues --- 0.16194 0.16361 0.18911 0.21116 0.22043 Eigenvalues --- 0.22686 0.23010 0.23145 0.23700 0.23741 Eigenvalues --- 0.23859 0.24174 0.24643 0.24805 0.24997 Eigenvalues --- 0.25063 0.25318 0.25847 0.25998 0.26362 Eigenvalues --- 0.27667 0.28740 0.32116 0.33445 0.34291 Eigenvalues --- 0.34407 0.34865 0.34992 0.35238 0.35335 Eigenvalues --- 0.35368 0.35396 0.35449 0.35571 0.35832 Eigenvalues --- 0.35876 0.36029 0.36412 0.37031 0.40389 Eigenvalues --- 0.40588 0.41038 0.41388 0.42014 0.42504 Eigenvalues --- 0.43319 0.44602 0.45062 0.45722 0.45915 Eigenvalues --- 0.46592 0.46665 0.46879 0.47588 0.48602 Eigenvalues --- 0.49514 0.51030 0.51697 0.52382 0.52513 Eigenvalues --- 0.53966 0.54465 0.55217 0.56235 0.57312 Eigenvalues --- 0.60265 0.66270 1.27014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.00953885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.96934651D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86532 -0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76280 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00001 0.00001 1.78206 D21 -0.33330 0.00000 0.00000 0.00001 0.00001 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00001 0.00001 -2.41229 D23 -1.31222 -0.00000 0.00000 0.00001 0.00001 -1.31221 D24 2.85562 0.00000 0.00000 0.00001 0.00001 2.85563 D25 0.77662 -0.00000 0.00000 0.00001 0.00001 0.77663 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08078 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00874 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16714 D39 -0.04341 -0.00000 0.00000 0.00001 0.00001 -0.04340 D40 -3.12715 -0.00000 0.00000 0.00001 0.00001 -3.12714 D41 2.00224 0.00000 0.00000 0.00001 0.00001 2.00225 D42 -1.08150 0.00000 0.00000 0.00001 0.00001 -1.08149 D43 -2.17860 0.00000 0.00000 0.00001 0.00001 -2.17860 D44 1.02084 0.00000 0.00000 0.00001 0.00001 1.02085 D45 0.09629 -0.00000 0.00000 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D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.383823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199705 5.353757 7.722911 2 9 0 -0.353543 7.414078 1.484412 3 9 0 2.963304 10.151448 4.811890 4 8 0 2.740301 5.924215 5.048021 5 1 0 1.794859 5.733446 4.986851 6 7 0 5.151498 6.093432 1.618904 7 7 0 4.904624 8.153400 2.518810 8 7 0 4.749092 7.200274 3.462754 9 7 0 1.888328 7.724061 8.746888 10 7 0 -0.113442 9.155281 15.937374 11 6 0 5.144329 7.439351 1.434976 12 6 0 4.894518 5.982207 2.908566 13 6 0 4.423733 7.547777 4.821976 14 6 0 2.926525 7.315731 5.137602 15 6 0 2.019884 8.094260 4.129293 16 6 0 1.196829 7.390900 3.244531 17 6 0 0.432037 8.102524 2.332760 18 6 0 0.409416 9.498714 2.320029 19 6 0 1.253599 10.187245 3.171582 20 6 0 2.052420 9.486087 4.033089 21 6 0 2.575607 7.839576 6.472958 22 6 0 2.212826 7.118828 7.595202 23 6 0 1.762104 5.501668 9.342438 24 6 0 1.641644 6.846398 9.726005 25 6 0 1.267531 7.319210 11.067516 26 6 0 1.062421 6.428578 12.129233 27 6 0 0.707094 6.896655 13.383970 28 6 0 0.552425 8.273072 13.593217 29 6 0 0.757267 9.172987 12.538539 30 6 0 1.111828 8.694503 11.288497 31 6 0 0.185223 8.759846 14.886348 32 1 0 5.327058 7.908290 0.477474 33 1 0 4.806027 5.068120 3.477502 34 1 0 1.175388 6.308185 3.204928 35 1 0 -0.315183 9.996442 1.675691 36 1 0 2.591984 8.917313 6.599779 37 1 0 1.604556 4.619030 9.947624 38 1 0 1.181941 5.359782 11.989164 39 1 0 0.550107 6.202914 14.202462 40 1 0 0.637163 10.238049 12.704130 41 1 0 1.271756 9.382219 10.465790 42 1 0 4.678253 8.595902 4.964088 43 1 0 5.011967 6.930243 5.505223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048607 0.000000 3 F 5.663477 5.437534 0.000000 4 O 2.787957 4.948825 4.239692 0.000000 5 H 2.791790 4.439282 4.573251 0.966435 0.000000 6 N 6.820492 5.662832 5.608106 4.195396 4.768614 7 N 6.499020 5.409704 3.608204 4.006304 4.649521 8 N 5.296974 5.476900 3.703868 2.859482 3.633449 9 N 2.600736 7.606946 4.746788 4.200825 4.255487 10 N 9.342357 14.559449 11.585988 11.711604 11.630328 11 C 7.249734 5.498152 4.849318 4.596638 5.171545 12 C 5.552917 5.623220 4.973410 3.036656 3.740192 13 C 4.263267 5.829199 2.985307 2.349679 3.198431 14 C 3.325873 4.910632 2.854599 1.406777 1.951159 15 C 4.522918 3.618176 2.363896 2.464175 2.521802 16 C 5.021115 2.345679 3.632860 2.790349 2.477998 17 C 6.303499 1.345655 4.092858 4.176812 3.809727 18 C 7.041089 2.371933 3.627365 5.064782 4.817534 19 C 6.706141 3.622141 2.369595 4.889247 4.839886 20 C 5.541897 4.071563 1.370747 3.766988 3.880504 21 C 2.807664 5.800565 2.873014 2.392943 2.693300 22 C 1.769733 6.634393 4.184117 2.862422 2.982864 23 C 1.684114 8.359536 6.602212 4.424639 4.361873 24 C 2.559647 8.498640 6.067840 4.892955 4.870495 25 C 3.989778 9.719709 7.073194 6.352116 6.306125 26 C 4.675930 10.783708 8.427136 7.294739 7.213411 27 C 6.054421 11.957933 9.442707 8.635255 8.546807 28 C 6.759913 12.172995 9.297975 9.128215 9.058857 29 C 6.313273 11.248172 8.094757 8.402071 8.362717 30 C 5.005743 9.995342 6.891813 7.019257 6.996080 31 C 8.183789 13.480105 10.542722 10.552815 10.476166 32 H 8.294717 5.790284 5.422753 5.614068 6.127059 33 H 4.989790 6.008085 5.569241 2.732517 3.433355 34 H 4.729939 2.553586 4.533171 2.448138 1.972135 35 H 8.027955 2.589723 4.539630 6.106687 5.795618 36 H 3.756892 6.091208 2.203977 3.374698 3.657042 37 H 2.417307 9.125371 7.670046 5.196108 5.087967 38 H 4.385977 10.813309 8.811730 7.136283 7.039012 39 H 6.739942 12.807509 10.468872 9.416922 9.311138 40 H 7.149153 11.611993 8.228359 9.035949 9.010445 41 H 4.961147 9.337041 5.951440 6.592924 6.603481 42 H 4.926034 6.230877 2.320332 3.301608 4.063021 43 H 3.913090 6.722329 3.879935 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007209 6.933350 6.031617 0.000000 10 N 15.559984 14.361150 13.530796 7.599905 0.000000 11 C 1.358448 1.319856 2.079725 8.009161 15.521215 12 C 1.319711 2.205922 1.346091 6.793912 14.314256 13 C 3.592274 2.429529 1.440174 4.675927 12.112890 14 C 4.338866 3.387128 2.477942 3.777769 11.369276 15 C 4.484682 3.304373 2.948230 4.634279 12.046063 16 C 4.468276 3.854325 3.564062 5.555637 12.881697 17 C 5.178741 4.476745 4.552792 6.588252 13.656185 18 C 5.880040 4.696412 5.041968 6.829428 13.631706 19 C 5.862059 4.229967 4.607087 6.128148 12.880186 20 C 5.190634 3.493446 3.580819 5.035033 12.104230 21 C 5.765941 4.599793 3.767502 2.378330 9.926592 22 C 6.738202 5.838311 4.849372 1.340891 8.896657 23 C 8.455244 7.966744 6.810142 2.304266 7.769153 24 C 8.866292 8.018664 7.000698 1.337840 6.855098 25 C 10.289023 9.327630 8.364676 2.436104 5.384586 26 C 11.282725 10.492748 9.449598 3.714923 4.829028 27 C 12.602170 11.715391 10.717297 4.856176 3.506357 28 C 13.011014 11.899515 11.017676 5.056971 2.591668 29 C 12.166813 10.891974 10.109210 4.213704 3.508637 30 C 10.797478 9.570032 8.758120 2.829219 4.829665 31 C 14.415225 13.251283 12.399986 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957790 16.436621 33 H 2.150582 3.232300 2.132965 6.582813 14.005516 34 H 4.286145 4.216963 3.692379 5.764227 13.110386 35 H 6.717240 5.599468 6.054670 7.747322 14.287892 36 H 6.271725 4.752492 4.176394 2.555203 9.724538 37 H 9.171817 8.863944 7.655355 3.341184 7.707541 38 H 11.128249 10.552264 9.423993 4.074451 5.627805 39 H 13.398907 12.620378 11.574434 5.819623 3.488078 40 H 12.666464 11.238227 10.561206 4.852351 3.491369 41 H 10.204701 8.823958 8.117590 2.466632 5.648761 42 H 4.204352 2.495283 2.051048 4.780519 11.986920 43 H 3.977838 3.228978 2.076944 4.571178 11.834289 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258817 1.547610 0.000000 15 C 4.177368 3.770207 2.560652 1.563583 0.000000 16 C 4.342763 3.971170 3.595254 2.565388 1.398191 17 C 4.842676 4.974036 4.736832 3.835186 2.397678 18 C 5.238673 5.729602 5.116701 4.363481 2.799917 19 C 5.069960 5.568466 4.443010 3.861283 2.425900 20 C 4.527606 4.649650 3.162674 2.587364 1.395527 21 C 5.669195 4.640265 2.495287 1.476731 2.422078 22 C 6.829702 5.517965 3.572518 2.566697 3.605721 23 C 8.816009 7.172004 5.630755 4.725182 5.827938 24 C 9.020065 7.602993 5.681677 4.787968 5.746601 25 C 10.384113 9.028348 7.001472 6.157609 7.021800 26 C 11.491334 9.995244 8.120777 7.290050 8.227410 27 C 12.757823 11.318341 9.356554 8.550093 9.423733 28 C 13.023191 11.758555 9.614975 8.834607 9.578689 29 C 12.064034 10.956017 8.696529 7.932777 8.571655 30 C 10.720464 9.585851 7.355242 6.559546 7.241482 31 C 14.397077 13.166624 10.987522 10.229284 10.932667 32 H 1.081713 3.131628 4.452040 5.275459 4.930290 33 H 3.147873 1.080312 2.846482 3.367524 4.164727 34 H 4.490519 3.745132 3.834472 2.795864 2.181212 35 H 6.033483 6.691416 6.192930 5.447908 3.884713 36 H 5.947606 5.248006 2.896811 2.194298 2.666086 37 H 9.641026 7.888627 6.541986 5.670636 6.789897 38 H 11.463682 9.829949 8.164871 7.335749 8.364036 39 H 13.625137 12.102674 10.237536 9.437023 10.354042 40 H 12.455565 11.497406 9.148990 8.428136 8.946261 41 H 10.016345 9.044121 6.719581 5.949641 6.509204 42 H 3.742923 3.332168 1.087907 2.176579 2.831158 43 H 4.104098 2.766802 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797873 2.392624 1.382702 0.000000 20 C 2.396595 2.725987 2.373646 1.368186 0.000000 21 C 3.539079 4.669612 4.969099 4.261261 2.989596 22 C 4.476004 5.642000 6.061650 5.468429 4.279987 23 C 6.408838 7.594019 8.192702 7.764836 6.644476 24 C 6.519498 7.596123 7.962516 7.366974 6.288560 25 C 7.823633 8.809517 9.055668 8.400690 7.402335 26 C 8.937676 9.958432 10.299157 9.716153 8.710683 27 C 10.163284 11.120208 11.369702 10.743348 9.795613 28 C 10.406190 11.262392 11.340521 10.619142 9.752817 29 C 9.473523 10.266917 10.229616 9.434773 8.609188 30 C 8.149355 9.000988 9.031808 8.254252 7.358822 31 C 11.765596 12.573208 12.590018 11.849668 11.036624 32 H 4.998308 5.238419 5.487044 5.389334 5.084790 33 H 4.298360 5.445167 6.348236 6.238492 5.235405 34 H 1.083651 2.129062 3.398417 3.879992 3.399131 35 H 3.396511 2.139393 1.089930 2.176045 3.379842 36 H 3.941330 4.851464 4.839203 3.893139 2.683752 37 H 7.265051 8.455512 9.133448 8.777411 7.672714 38 H 8.977431 10.066337 10.546076 10.052825 9.004624 39 H 11.041096 12.021326 12.331841 11.749473 10.791307 40 H 9.894620 10.590933 10.412879 9.552594 8.817900 41 H 7.491165 8.275804 8.192108 7.338520 6.480731 42 H 4.065615 5.019728 5.101872 4.180157 2.924755 43 H 4.458499 5.693376 6.158408 5.493567 4.178329 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789658 2.423053 0.000000 24 C 3.527181 2.222789 1.403542 0.000000 25 C 4.805393 3.604261 2.554203 1.470769 0.000000 26 C 6.022797 4.728352 3.019096 2.507105 1.400906 27 C 7.220978 5.985518 4.403751 3.775793 2.420455 28 C 7.414801 6.329723 5.216620 4.263464 2.792919 29 C 6.471137 5.547504 4.970246 3.755727 2.420903 30 C 5.105190 4.163577 3.795286 2.477414 1.401609 31 C 8.794655 7.743702 6.620968 5.693117 4.222594 32 H 6.597047 7.809208 9.853339 10.012253 11.356749 33 H 4.650645 5.280677 6.622001 7.226298 8.671601 34 H 3.871148 4.583440 6.218017 6.559841 7.927859 35 H 6.001875 7.050681 9.126726 8.863380 9.893378 36 H 1.085297 2.090258 4.458420 3.868479 4.926335 37 H 4.836130 3.486096 1.081722 2.238673 2.942569 38 H 6.206465 4.843952 2.713279 2.746496 2.167053 39 H 8.156380 6.874548 5.057719 4.652331 3.404218 40 H 6.952535 6.189782 5.916060 4.624014 3.405215 41 H 4.474649 3.774762 4.069525 2.667300 2.148976 42 H 2.696264 3.896516 6.103126 5.912497 7.107376 43 H 2.774753 3.498395 5.227490 5.401955 6.716487 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495605 13.745730 13.962553 12.959619 11.630326 33 H 9.524593 10.875795 11.432084 10.739869 9.370667 34 H 8.925831 10.206787 10.590817 9.772318 8.428679 35 H 11.131217 12.154733 12.072704 10.946675 9.804970 36 H 6.253657 7.325375 7.313209 6.220967 4.921847 37 H 2.885791 4.219181 5.267765 5.307472 4.318588 38 H 1.084541 2.129071 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157948 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313292 9.463190 9.570190 8.548652 7.261353 43 H 7.728395 8.978181 9.333079 8.520558 7.195135 31 32 33 34 35 31 C 0.000000 32 H 15.322507 0.000000 33 H 12.850775 4.163917 0.000000 34 H 11.976921 5.218783 3.846245 0.000000 35 H 13.277840 6.134409 7.332235 4.261878 0.000000 36 H 8.630441 6.780956 5.428341 4.509911 5.819173 37 H 6.599383 10.693922 7.232812 6.964293 10.051210 38 H 4.576850 12.497835 9.255672 8.835288 11.406477 39 H 2.671842 14.632254 11.594196 11.015798 13.117148 40 H 2.674211 13.300902 11.368301 10.294093 11.072119 41 H 4.594478 10.880459 8.940844 7.885372 8.953295 42 H 10.893366 4.585135 3.830341 4.538541 6.140804 43 H 10.707493 5.131677 2.760718 4.516376 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536995 0.000000 38 H 6.609820 2.212510 0.000000 39 H 8.326945 4.660922 2.451280 0.000000 40 H 6.544370 6.333052 4.960388 4.305216 0.000000 41 H 4.111592 4.802835 4.302178 4.958979 2.478975 42 H 2.670451 7.078047 8.488131 10.397862 8.884555 43 H 3.317050 6.056986 7.692655 9.801999 9.050125 41 42 43 41 H 0.000000 42 H 6.518531 0.000000 43 H 6.678967 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167025 0.0585116 0.0554096 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5964212735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000078 -0.000045 0.000026 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1787 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2569 657. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 0.000000238 0.000000468 2 9 -0.000001457 -0.000001404 0.000000624 3 9 -0.000001168 -0.000000115 -0.000000579 4 8 0.000000022 -0.000000115 0.000000016 5 1 -0.000000148 -0.000000344 0.000000378 6 7 -0.000001030 -0.000000002 -0.000000731 7 7 -0.000001471 0.000000023 -0.000000952 8 7 -0.000000701 -0.000000004 -0.000000667 9 7 0.000000509 0.000000047 -0.000000106 10 7 0.000002135 0.000000664 0.000000379 11 6 -0.000001419 0.000000077 -0.000000810 12 6 -0.000000786 0.000000258 -0.000000378 13 6 -0.000000706 0.000000221 -0.000000371 14 6 -0.000000630 0.000000272 -0.000000231 15 6 -0.000000579 -0.000001016 0.000000386 16 6 -0.000000979 -0.000000581 0.000000179 17 6 -0.000001386 -0.000000989 0.000000460 18 6 -0.000001796 -0.000001510 0.000000036 19 6 -0.000001730 -0.000000010 -0.000000107 20 6 -0.000001179 -0.000000509 -0.000000112 21 6 -0.000000218 -0.000000131 -0.000000170 22 6 0.000000419 0.000000261 0.000000135 23 6 0.000001319 0.000000215 0.000000147 24 6 0.000000795 0.000000334 0.000000414 25 6 0.000001252 0.000000434 0.000000207 26 6 0.000001755 0.000000466 0.000000362 27 6 0.000001937 0.000000826 0.000000590 28 6 0.000001722 0.000000426 0.000000240 29 6 0.000001080 0.000000344 0.000000394 30 6 0.000000958 0.000000178 0.000000066 31 6 0.000001865 0.000000609 0.000000349 32 1 -0.000001829 -0.000000127 -0.000000963 33 1 -0.000000339 0.000000185 -0.000000357 34 1 -0.000000758 -0.000000764 0.000000464 35 1 -0.000002121 -0.000001295 0.000000344 36 1 -0.000000432 0.000000019 -0.000000289 37 1 0.000001581 0.000000289 0.000000570 38 1 0.000001990 0.000000413 0.000000536 39 1 0.000002368 0.000000606 0.000000632 40 1 0.000000925 0.000000393 0.000000047 41 1 0.000000516 0.000000287 -0.000000033 42 1 -0.000000691 0.000000362 -0.000000848 43 1 -0.000000199 0.000000472 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000841 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 0.000000084 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 66 DE= 2.41D-11 DEPred=-1.38D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00253 0.00401 0.00445 0.00654 Eigenvalues --- 0.01169 0.01506 0.01535 0.01709 0.01791 Eigenvalues --- 0.01805 0.01841 0.01958 0.02071 0.02074 Eigenvalues --- 0.02077 0.02106 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02196 0.02211 0.02217 0.02263 Eigenvalues --- 0.02352 0.02438 0.02458 0.02507 0.02527 Eigenvalues --- 0.02662 0.04247 0.04533 0.04969 0.05507 Eigenvalues --- 0.05662 0.06360 0.06615 0.07112 0.07422 Eigenvalues --- 0.07638 0.08441 0.09365 0.11387 0.12681 Eigenvalues --- 0.15009 0.15689 0.15805 0.15923 0.15982 Eigenvalues --- 0.15994 0.16007 0.16009 0.16050 0.16152 Eigenvalues --- 0.16206 0.16348 0.18828 0.21213 0.22042 Eigenvalues --- 0.22684 0.22993 0.23125 0.23694 0.23778 Eigenvalues --- 0.23873 0.24206 0.24628 0.24776 0.24991 Eigenvalues --- 0.25079 0.25295 0.25845 0.26054 0.26373 Eigenvalues --- 0.27667 0.28719 0.32136 0.33366 0.34334 Eigenvalues --- 0.34386 0.34881 0.34990 0.35248 0.35333 Eigenvalues --- 0.35367 0.35392 0.35449 0.35570 0.35830 Eigenvalues --- 0.35879 0.36014 0.36465 0.37049 0.40385 Eigenvalues --- 0.40676 0.41085 0.41274 0.42085 0.42500 Eigenvalues --- 0.43285 0.44420 0.44927 0.45787 0.46007 Eigenvalues --- 0.46582 0.46640 0.46846 0.47300 0.48785 Eigenvalues --- 0.49578 0.50876 0.51683 0.52433 0.52511 Eigenvalues --- 0.54028 0.54483 0.55128 0.56229 0.57200 Eigenvalues --- 0.60176 0.66113 1.26983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.63381193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35341 0.64659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 -0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 0.00000 2.65231 R34 2.04416 -0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04948 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 -0.00000 0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 -0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 -0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00380 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 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=-2.727330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199682 5.353760 7.722905 2 9 0 -0.353528 7.414106 1.484388 3 9 0 2.963311 10.151450 4.811894 4 8 0 2.740281 5.924218 5.048016 5 1 0 1.794837 5.733456 4.986844 6 7 0 5.151505 6.093411 1.618919 7 7 0 4.904625 8.153382 2.518815 8 7 0 4.749091 7.200260 3.462763 9 7 0 1.888318 7.724064 8.746886 10 7 0 -0.113424 9.155272 15.937383 11 6 0 5.144335 7.439330 1.434985 12 6 0 4.894519 5.982191 2.908580 13 6 0 4.423725 7.547768 4.821983 14 6 0 2.926514 7.315733 5.137599 15 6 0 2.019884 8.094268 4.129287 16 6 0 1.196832 7.390915 3.244517 17 6 0 0.432048 8.102547 2.332744 18 6 0 0.409432 9.498736 2.320019 19 6 0 1.253613 10.187261 3.171580 20 6 0 2.052427 9.486095 4.033088 21 6 0 2.575594 7.839578 6.472955 22 6 0 2.212811 7.118830 7.595198 23 6 0 1.762089 5.501671 9.342433 24 6 0 1.641635 6.846400 9.726003 25 6 0 1.267529 7.319210 11.067515 26 6 0 1.062480 6.428580 12.129246 27 6 0 0.707159 6.896656 13.383986 28 6 0 0.552434 8.273068 13.593221 29 6 0 0.757215 9.172981 12.538529 30 6 0 1.111771 8.694499 11.288485 31 6 0 0.185237 8.759840 14.886354 32 1 0 5.327067 7.908264 0.477483 33 1 0 4.806027 5.068106 3.477520 34 1 0 1.175386 6.308201 3.204911 35 1 0 -0.315162 9.996469 1.675680 36 1 0 2.591974 8.917315 6.599777 37 1 0 1.604536 4.619033 9.947619 38 1 0 1.182048 5.359789 11.989186 39 1 0 0.550220 6.202916 14.202488 40 1 0 0.637067 10.238039 12.704112 41 1 0 1.271653 9.382214 10.465768 42 1 0 4.678254 8.595890 4.964096 43 1 0 5.011951 6.930228 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048617 0.000000 3 F 5.663475 5.437533 0.000000 4 O 2.787956 4.948825 4.239692 0.000000 5 H 2.791791 4.439286 4.573249 0.966435 0.000000 6 N 6.820483 5.662837 5.608116 4.195394 4.768617 7 N 6.499012 5.409690 3.608211 4.006297 4.649516 8 N 5.296967 5.476899 3.703875 2.859480 3.633450 9 N 2.600736 7.606959 4.746786 4.200825 4.255487 10 N 9.342356 14.559477 11.585991 11.711603 11.630330 11 C 7.249725 5.498143 4.849327 4.596632 5.171542 12 C 5.552909 5.623229 4.973418 3.036657 3.740198 13 C 4.263260 5.829198 2.985310 2.349679 3.198431 14 C 3.325873 4.910632 2.854598 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521802 16 C 5.021122 2.345679 3.632860 2.790348 2.478000 17 C 6.303506 1.345655 4.092857 4.176812 3.809728 18 C 7.041094 2.371933 3.627365 5.064781 4.817534 19 C 6.706142 3.622141 2.369595 4.889247 4.839885 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800567 2.873013 2.392943 2.693298 22 C 1.769733 6.634402 4.184115 2.862422 2.982864 23 C 1.684113 8.359553 6.602210 4.424639 4.361875 24 C 2.559647 8.498658 6.067838 4.892955 4.870497 25 C 3.989778 9.719730 7.073193 6.352116 6.306126 26 C 4.675929 10.783753 8.427132 7.294739 7.213421 27 C 6.054419 11.957978 9.442705 8.635254 8.546816 28 C 6.759912 12.173020 9.297977 9.128215 9.058858 29 C 6.313272 11.248174 8.094762 8.402071 8.362711 30 C 5.005742 9.995340 6.891817 7.019256 6.996072 31 C 8.183787 13.480132 10.542724 10.552815 10.476168 32 H 8.294708 5.790269 5.422762 5.614061 6.127054 33 H 4.989782 6.008103 5.569250 2.732525 3.433369 34 H 4.729948 2.553587 4.533170 2.448137 1.972140 35 H 8.027959 2.589722 4.539630 6.106686 5.795618 36 H 3.756892 6.091209 2.203975 3.374698 3.657039 37 H 2.417307 9.125389 7.670044 5.196107 5.087970 38 H 4.385974 10.813371 8.811722 7.136282 7.039029 39 H 6.739940 12.807569 10.468868 9.416921 9.311152 40 H 7.149152 11.611980 8.228367 9.035949 9.010434 41 H 4.961147 9.337015 5.951448 6.592924 6.603466 42 H 4.926028 6.230876 2.320337 3.301608 4.063021 43 H 3.913078 6.722328 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933346 6.031612 0.000000 10 N 15.559977 14.361147 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793908 14.314246 13 C 3.592274 2.429530 1.440174 4.675921 12.112882 14 C 4.338867 3.387124 2.477942 3.777769 11.369277 15 C 4.484688 3.304367 2.948232 4.634284 12.046073 16 C 4.468280 3.854314 3.564061 5.555646 12.881714 17 C 5.178749 4.476735 4.552793 6.588261 13.656206 18 C 5.880055 4.696410 5.041974 6.829435 13.631725 19 C 5.862075 4.229971 4.607096 6.128151 12.880199 20 C 5.190646 3.493449 3.580826 5.035036 12.104239 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738199 5.838307 4.849368 1.340891 8.896657 23 C 8.455233 7.966735 6.810133 2.304266 7.769151 24 C 8.866284 8.018657 7.000691 1.337840 6.855098 25 C 10.289015 9.327625 8.364668 2.436104 5.384586 26 C 11.282705 10.492730 9.449577 3.714922 4.829028 27 C 12.602151 11.715375 10.717278 4.856175 3.506357 28 C 13.011006 11.899511 11.017669 5.056971 2.591668 29 C 12.166817 10.891982 10.109215 4.213705 3.508636 30 C 10.797482 9.570040 8.758126 2.829222 4.829665 31 C 14.415218 13.251281 12.399979 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582808 14.005503 34 H 4.286144 4.216948 3.692374 5.764237 13.110404 35 H 6.717257 5.599467 6.054677 7.747329 14.287914 36 H 6.271728 4.752494 4.176396 2.555202 9.724541 37 H 9.171806 8.863935 7.655345 3.341184 7.707537 38 H 11.128218 10.552235 9.423960 4.074448 5.627806 39 H 13.398882 12.620356 11.574408 5.819621 3.488078 40 H 12.666476 11.238244 10.561220 4.852354 3.491369 41 H 10.204716 8.823977 8.117609 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780515 11.986914 43 H 3.977835 3.228980 2.076943 4.571168 11.834274 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317795 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560653 1.563582 0.000000 16 C 4.342756 3.971178 3.595253 2.565387 1.398191 17 C 4.842672 4.974047 4.736832 3.835185 2.397678 18 C 5.238678 5.729617 5.116704 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425901 20 C 4.527613 4.649662 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829698 5.517962 3.572514 2.566697 3.605724 23 C 8.815999 7.171993 5.630745 4.725181 5.827943 24 C 9.020058 7.602984 5.681669 4.787968 5.746606 25 C 10.384107 9.028339 7.001463 6.157609 7.021807 26 C 11.491317 9.995222 8.120754 7.290047 8.227422 27 C 12.757807 11.318320 9.356533 8.550091 9.423746 28 C 13.023186 11.758545 9.614967 8.834608 9.578697 29 C 12.064040 10.956019 8.696534 7.932780 8.571658 30 C 10.720470 9.585854 7.355249 6.559549 7.241482 31 C 14.397073 13.166615 10.987515 10.229285 10.932676 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367531 4.164739 34 H 4.490506 3.745137 3.834470 2.795864 2.181212 35 H 6.033490 6.691431 6.192933 5.447907 3.884713 36 H 5.947609 5.248009 2.896813 2.194298 2.666086 37 H 9.641016 7.888616 6.541977 5.670635 6.789901 38 H 11.463654 9.829915 8.164835 7.335743 8.364052 39 H 13.625115 12.102645 10.237507 9.437020 10.354058 40 H 12.455579 11.497417 9.149006 8.428141 8.946260 41 H 10.016362 9.044137 6.719603 5.949646 6.509197 42 H 3.742925 3.332167 1.087907 2.176580 2.831159 43 H 4.104098 2.766798 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797873 2.392624 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539081 4.669613 4.969099 4.261259 2.989595 22 C 4.476010 5.642007 6.061654 5.468431 4.279988 23 C 6.408849 7.594031 8.192711 7.764840 6.644478 24 C 6.519510 7.596136 7.962526 7.366979 6.288564 25 C 7.823646 8.809533 9.055681 8.400697 7.402339 26 C 8.937703 9.958466 10.299187 9.716172 8.710693 27 C 10.163311 11.120243 11.369733 10.743367 9.795624 28 C 10.406206 11.262412 11.340538 10.619153 9.752824 29 C 9.473525 10.266919 10.229615 9.434772 8.609190 30 C 8.149355 9.000985 9.031803 8.254248 7.358821 31 C 11.765613 12.573228 12.590036 11.849679 11.036632 32 H 4.998298 5.238412 5.487047 5.389343 5.084796 33 H 4.298375 5.445185 6.348255 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879992 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941330 4.851463 4.839201 3.893136 2.683750 37 H 7.265062 8.455525 9.133458 8.777415 7.672717 38 H 8.977468 10.066384 10.546118 10.052850 9.004636 39 H 11.041131 12.021372 12.331882 11.749499 10.791321 40 H 9.894614 10.590922 10.412866 9.552585 8.817898 41 H 7.491150 8.275782 8.192084 7.338502 6.480724 42 H 4.065614 5.019728 5.101874 4.180161 2.924759 43 H 4.458498 5.693376 6.158409 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789658 2.423053 0.000000 24 C 3.527181 2.222789 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794656 7.743702 6.620966 5.693116 4.222594 32 H 6.597046 7.809205 9.853330 10.012247 11.356744 33 H 4.650647 5.280674 6.621990 7.226289 8.671590 34 H 3.871151 4.583448 6.218029 6.559854 7.927873 35 H 6.001875 7.050685 9.126735 8.863391 9.893392 36 H 1.085297 2.090257 4.458419 3.868479 4.926335 37 H 4.836130 3.486096 1.081722 2.238672 2.942567 38 H 6.206459 4.843948 2.713278 2.746494 2.167053 39 H 8.156377 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189784 5.916058 4.624014 3.405215 41 H 4.474656 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103118 5.912489 7.107368 43 H 2.774750 3.498387 5.227474 5.401940 6.716471 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495589 13.745717 13.962550 12.959626 11.630334 33 H 9.524568 10.875771 11.432071 10.739868 9.370669 34 H 8.925861 10.206815 10.590834 9.772321 8.428679 35 H 11.131252 12.154769 12.072723 10.946672 9.804962 36 H 6.253653 7.325373 7.313211 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313268 9.463168 9.570184 8.548662 7.261365 43 H 7.728358 8.978147 9.333064 8.520562 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850763 4.163917 0.000000 34 H 11.976938 5.218767 3.846259 0.000000 35 H 13.277860 6.134414 7.332256 4.261878 0.000000 36 H 8.630443 6.780959 5.428345 4.509913 5.819171 37 H 6.599378 10.693912 7.232800 6.964306 10.051220 38 H 4.576851 12.497809 9.255634 8.835328 11.406527 39 H 2.671842 14.632234 11.594164 11.015835 13.117197 40 H 2.674211 13.300918 11.368309 10.294087 11.072101 41 H 4.594478 10.880476 8.940858 7.885358 8.953265 42 H 10.893360 4.585138 3.830339 4.538540 6.140807 43 H 10.707478 5.131679 2.760711 4.516374 7.241923 36 37 38 39 40 36 H 0.000000 37 H 5.536995 0.000000 38 H 6.609812 2.212513 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544378 6.333046 4.960388 4.305216 0.000000 41 H 4.111602 4.802830 4.302178 4.958979 2.478976 42 H 2.670455 7.078039 8.488092 10.397831 8.884577 43 H 3.317051 6.056971 7.692600 9.801953 9.050143 41 42 43 41 H 0.000000 42 H 6.518561 0.000000 43 H 6.678995 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167026 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962555925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2795 1273. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2501 1712. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000741 0.000000160 0.000000408 2 9 -0.000001469 -0.000001393 0.000000686 3 9 -0.000001143 -0.000000029 -0.000000502 4 8 -0.000000142 -0.000000097 0.000000076 5 1 -0.000000044 -0.000000363 0.000000346 6 7 -0.000001089 0.000000042 -0.000000623 7 7 -0.000001338 0.000000077 -0.000000826 8 7 -0.000000866 0.000000164 -0.000000629 9 7 0.000000478 0.000000093 0.000000053 10 7 0.000002096 0.000000680 0.000000412 11 6 -0.000001463 -0.000000077 -0.000000816 12 6 -0.000000698 0.000000130 -0.000000561 13 6 -0.000000552 0.000000288 -0.000000589 14 6 -0.000000469 -0.000000045 -0.000000087 15 6 -0.000000830 -0.000000543 0.000000026 16 6 -0.000000933 -0.000000732 0.000000299 17 6 -0.000001404 -0.000001116 0.000000414 18 6 -0.000001856 -0.000001273 0.000000105 19 6 -0.000001644 -0.000000157 -0.000000104 20 6 -0.000001227 -0.000000691 -0.000000194 21 6 -0.000000220 0.000000001 -0.000000028 22 6 0.000000335 0.000000153 -0.000000020 23 6 0.000001214 0.000000223 0.000000288 24 6 0.000000975 0.000000332 0.000000154 25 6 0.000001208 0.000000349 0.000000285 26 6 0.000001711 0.000000435 0.000000477 27 6 0.000001938 0.000000582 0.000000513 28 6 0.000001666 0.000000515 0.000000372 29 6 0.000001156 0.000000403 0.000000205 30 6 0.000000934 0.000000357 0.000000147 31 6 0.000001930 0.000000577 0.000000300 32 1 -0.000001849 -0.000000104 -0.000000905 33 1 -0.000000327 0.000000179 -0.000000376 34 1 -0.000000708 -0.000000737 0.000000448 35 1 -0.000002041 -0.000001301 0.000000328 36 1 -0.000000407 0.000000003 -0.000000318 37 1 0.000001571 0.000000315 0.000000539 38 1 0.000001946 0.000000469 0.000000578 39 1 0.000002350 0.000000613 0.000000619 40 1 0.000000944 0.000000409 0.000000051 41 1 0.000000534 0.000000261 0.000000005 42 1 -0.000000781 0.000000335 -0.000000838 43 1 -0.000000228 0.000000514 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000045 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 DE= -1.55D-11 DEPred=-2.73D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00262 0.00391 0.00448 0.00626 Eigenvalues --- 0.01159 0.01512 0.01544 0.01710 0.01799 Eigenvalues --- 0.01828 0.01847 0.01908 0.02062 0.02075 Eigenvalues --- 0.02076 0.02121 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02263 Eigenvalues --- 0.02358 0.02438 0.02463 0.02504 0.02527 Eigenvalues --- 0.02641 0.04245 0.04523 0.04973 0.05501 Eigenvalues --- 0.05660 0.06307 0.06609 0.07121 0.07424 Eigenvalues --- 0.07652 0.08442 0.09359 0.11757 0.12684 Eigenvalues --- 0.15086 0.15686 0.15804 0.15942 0.15981 Eigenvalues --- 0.15998 0.16007 0.16010 0.16056 0.16154 Eigenvalues --- 0.16223 0.16354 0.18892 0.21048 0.22044 Eigenvalues --- 0.22686 0.23005 0.23176 0.23694 0.23769 Eigenvalues --- 0.23849 0.24250 0.24652 0.24780 0.24985 Eigenvalues --- 0.25069 0.25315 0.25844 0.26038 0.26405 Eigenvalues --- 0.27688 0.28751 0.32228 0.33515 0.34342 Eigenvalues --- 0.34438 0.34867 0.34994 0.35244 0.35336 Eigenvalues --- 0.35366 0.35394 0.35449 0.35570 0.35828 Eigenvalues --- 0.35874 0.36035 0.36459 0.37026 0.40401 Eigenvalues --- 0.40576 0.41011 0.41370 0.42005 0.42499 Eigenvalues --- 0.43300 0.44506 0.44907 0.45790 0.46043 Eigenvalues --- 0.46598 0.46635 0.46833 0.47315 0.48904 Eigenvalues --- 0.49544 0.50967 0.51700 0.52458 0.52601 Eigenvalues --- 0.54014 0.54481 0.55071 0.56222 0.57286 Eigenvalues --- 0.60255 0.66359 1.27003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.43288775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.99341 0.00659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 -0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 -0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 -0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 -0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 -0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 -0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 -0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 -0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 -0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 -0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00380 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.054571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199681 5.353760 7.722905 2 9 0 -0.353524 7.414105 1.484383 3 9 0 2.963307 10.151450 4.811895 4 8 0 2.740279 5.924218 5.048017 5 1 0 1.794835 5.733456 4.986843 6 7 0 5.151504 6.093411 1.618920 7 7 0 4.904627 8.153383 2.518817 8 7 0 4.749090 7.200260 3.462765 9 7 0 1.888317 7.724065 8.746886 10 7 0 -0.113420 9.155271 15.937385 11 6 0 5.144336 7.439330 1.434987 12 6 0 4.894517 5.982191 2.908581 13 6 0 4.423724 7.547768 4.821984 14 6 0 2.926511 7.315733 5.137600 15 6 0 2.019883 8.094268 4.129286 16 6 0 1.196833 7.390915 3.244515 17 6 0 0.432050 8.102546 2.332741 18 6 0 0.409433 9.498735 2.320015 19 6 0 1.253612 10.187262 3.171577 20 6 0 2.052425 9.486095 4.033087 21 6 0 2.575591 7.839578 6.472955 22 6 0 2.212809 7.118831 7.595198 23 6 0 1.762089 5.501671 9.342433 24 6 0 1.641635 6.846400 9.726003 25 6 0 1.267530 7.319211 11.067516 26 6 0 1.062481 6.428580 12.129246 27 6 0 0.707160 6.896655 13.383986 28 6 0 0.552436 8.273067 13.593223 29 6 0 0.757216 9.172981 12.538531 30 6 0 1.111772 8.694499 11.288486 31 6 0 0.185240 8.759839 14.886356 32 1 0 5.327070 7.908265 0.477485 33 1 0 4.806023 5.068106 3.477521 34 1 0 1.175387 6.308200 3.204909 35 1 0 -0.315159 9.996468 1.675674 36 1 0 2.591972 8.917316 6.599777 37 1 0 1.604536 4.619034 9.947619 38 1 0 1.182049 5.359789 11.989186 39 1 0 0.550222 6.202916 14.202489 40 1 0 0.637069 10.238038 12.704114 41 1 0 1.271653 9.382214 10.465770 42 1 0 4.678252 8.595890 4.964097 43 1 0 5.011949 6.930229 5.505234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048619 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948825 4.239691 0.000000 5 H 2.791792 4.439285 4.573249 0.966435 0.000000 6 N 6.820482 5.662832 5.608117 4.195395 4.768616 7 N 6.499011 5.409689 3.608213 4.006298 4.649516 8 N 5.296965 5.476897 3.703876 2.859481 3.633449 9 N 2.600736 7.606962 4.746784 4.200824 4.255489 10 N 9.342355 14.559483 11.585989 11.711603 11.630332 11 C 7.249724 5.498140 4.849329 4.596633 5.171542 12 C 5.552907 5.623225 4.973419 3.036657 3.740197 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521801 16 C 5.021123 2.345679 3.632860 2.790348 2.477999 17 C 6.303507 1.345655 4.092857 4.176812 3.809728 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634404 4.184113 2.862422 2.982865 23 C 1.684113 8.359556 6.602207 4.424637 4.361876 24 C 2.559647 8.498662 6.067835 4.892954 4.870499 25 C 3.989777 9.719735 7.073191 6.352115 6.306128 26 C 4.675928 10.783758 8.427130 7.294737 7.213422 27 C 6.054419 11.957983 9.442703 8.635253 8.546817 28 C 6.759911 12.173026 9.297975 9.128214 9.058860 29 C 6.313272 11.248181 8.094760 8.402071 8.362713 30 C 5.005742 9.995346 6.891815 7.019256 6.996075 31 C 8.183787 13.480138 10.542722 10.552814 10.476170 32 H 8.294707 5.790267 5.422764 5.614062 6.127054 33 H 4.989780 6.008098 5.569250 2.732524 3.433366 34 H 4.729949 2.553586 4.533170 2.448137 1.972140 35 H 8.027961 2.589722 4.539631 6.106686 5.795617 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125392 7.670042 5.196106 5.087971 38 H 4.385974 10.813375 8.811720 7.136280 7.039030 39 H 6.739940 12.807574 10.468866 9.416920 9.311154 40 H 7.149152 11.611987 8.228366 9.035949 9.010436 41 H 4.961147 9.337021 5.951446 6.592924 6.603468 42 H 4.926027 6.230875 2.320338 3.301608 4.063021 43 H 3.913077 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361146 13.530788 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521211 12 C 1.319711 2.205922 1.346091 6.793907 14.314244 13 C 3.592274 2.429530 1.440174 4.675920 12.112880 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484686 3.304368 2.948232 4.634284 12.046074 16 C 4.468277 3.854313 3.564059 5.555648 12.881718 17 C 5.178746 4.476734 4.552791 6.588264 13.656211 18 C 5.880051 4.696409 5.041972 6.829438 13.631731 19 C 5.862075 4.229972 4.607096 6.128153 12.880203 20 C 5.190645 3.493450 3.580826 5.035036 12.104240 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738198 5.838306 4.849367 1.340891 8.896657 23 C 8.455232 7.966734 6.810131 2.304266 7.769151 24 C 8.866283 8.018656 7.000689 1.337840 6.855097 25 C 10.289014 9.327624 8.364667 2.436104 5.384586 26 C 11.282703 10.492729 9.449575 3.714921 4.829027 27 C 12.602150 11.715374 10.717277 4.856175 3.506357 28 C 13.011005 11.899510 11.017668 5.056971 2.591668 29 C 12.166816 10.891981 10.109214 4.213706 3.508636 30 C 10.797481 9.570039 8.758125 2.829222 4.829665 31 C 14.415216 13.251279 12.399978 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582806 14.005501 34 H 4.286140 4.216947 3.692372 5.764240 13.110407 35 H 6.717252 5.599466 6.054675 7.747333 14.287922 36 H 6.271728 4.752494 4.176396 2.555202 9.724541 37 H 9.171804 8.863933 7.655343 3.341183 7.707536 38 H 11.128216 10.552234 9.423958 4.074448 5.627806 39 H 13.398880 12.620354 11.574406 5.819621 3.488078 40 H 12.666475 11.238243 10.561220 4.852354 3.491369 41 H 10.204715 8.823977 8.117608 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977836 3.228980 2.076943 4.571166 11.834271 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342755 3.971174 3.595252 2.565387 1.398191 17 C 4.842670 4.974043 4.736831 3.835185 2.397678 18 C 5.238676 5.729613 5.116703 4.363480 2.799918 19 C 5.069971 5.568480 4.443014 3.861284 2.425902 20 C 4.527614 4.649661 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572513 2.566697 3.605724 23 C 8.815998 7.171991 5.630744 4.725180 5.827943 24 C 9.020057 7.602983 5.681667 4.787967 5.746607 25 C 10.384106 9.028337 7.001462 6.157608 7.021808 26 C 11.491315 9.995220 8.120752 7.290046 8.227423 27 C 12.757806 11.318318 9.356531 8.550090 9.423747 28 C 13.023185 11.758543 9.614965 8.834607 9.578699 29 C 12.064039 10.956018 8.696533 7.932780 8.571660 30 C 10.720470 9.585853 7.355248 6.559549 7.241484 31 C 14.397072 13.166613 10.987513 10.229284 10.932678 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367529 4.164736 34 H 4.490505 3.745133 3.834469 2.795864 2.181212 35 H 6.033487 6.691428 6.192932 5.447907 3.884714 36 H 5.947609 5.248009 2.896812 2.194298 2.666086 37 H 9.641014 7.888613 6.541975 5.670634 6.789901 38 H 11.463652 9.829913 8.164833 7.335742 8.364052 39 H 13.625113 12.102643 10.237505 9.437019 10.354059 40 H 12.455579 11.497416 9.149005 8.428141 8.946262 41 H 10.016362 9.044136 6.719602 5.949647 6.509200 42 H 3.742924 3.332167 1.087907 2.176580 2.831159 43 H 4.104098 2.766798 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476012 5.642008 6.061655 5.468432 4.279989 23 C 6.408850 7.594033 8.192713 7.764842 6.644478 24 C 6.519512 7.596139 7.962528 7.366982 6.288564 25 C 7.823649 8.809537 9.055685 8.400700 7.402340 26 C 8.937706 9.958470 10.299191 9.716175 8.710693 27 C 10.163314 11.120247 11.369737 10.743370 9.795625 28 C 10.406209 11.262416 11.340543 10.619156 9.752825 29 C 9.473529 10.266924 10.229620 9.434776 8.609192 30 C 8.149358 9.000989 9.031807 8.254252 7.358823 31 C 11.765616 12.573233 12.590041 11.849683 11.036633 32 H 4.998297 5.238410 5.487045 5.389343 5.084797 33 H 4.298370 5.445180 6.348251 6.238508 5.235416 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265063 8.455527 9.133460 8.777417 7.672717 38 H 8.977470 10.066387 10.546121 10.052852 9.004636 39 H 11.041134 12.021376 12.331887 11.749501 10.791322 40 H 9.894618 10.590928 10.412872 9.552590 8.817901 41 H 7.491154 8.275787 8.192089 7.338506 6.480726 42 H 4.065613 5.019727 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158409 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728349 3.019095 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471140 5.547506 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853329 10.012247 11.356743 33 H 4.650646 5.280672 6.621987 7.226287 8.671588 34 H 3.871152 4.583450 6.218031 6.559857 7.927877 35 H 6.001876 7.050687 9.126738 8.863395 9.893397 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206458 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474656 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896512 6.103116 5.912488 7.107367 43 H 2.774750 3.498386 5.227472 5.401938 6.716469 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495588 13.745716 13.962550 12.959626 11.630333 33 H 9.524565 10.875768 11.432069 10.739867 9.370667 34 H 8.925863 10.206818 10.590838 9.772325 8.428683 35 H 11.131257 12.154775 12.072730 10.946679 9.804969 36 H 6.253653 7.325373 7.313211 6.220972 4.921853 37 H 2.885789 4.219178 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313266 9.463166 9.570182 8.548661 7.261364 43 H 7.728355 8.978144 9.333061 8.520560 7.195139 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850760 4.163917 0.000000 34 H 11.976942 5.218766 3.846254 0.000000 35 H 13.277867 6.134411 7.332251 4.261878 0.000000 36 H 8.630443 6.780959 5.428344 4.509914 5.819172 37 H 6.599378 10.693911 7.232797 6.964308 10.051224 38 H 4.576850 12.497808 9.255631 8.835330 11.406531 39 H 2.671842 14.632233 11.594161 11.015838 13.117203 40 H 2.674210 13.300918 11.368307 10.294092 11.072109 41 H 4.594478 10.880476 8.940857 7.885362 8.953271 42 H 10.893358 4.585137 3.830339 4.538539 6.140806 43 H 10.707475 5.131678 2.760712 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609812 2.212512 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544379 6.333046 4.960388 4.305216 0.000000 41 H 4.111602 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078037 8.488090 10.397829 8.884575 43 H 3.317051 6.056968 7.692597 9.801950 9.050141 41 42 43 41 H 0.000000 42 H 6.518560 0.000000 43 H 6.678993 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963249468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1181 698. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2925 856. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000778 0.000000103 0.000000271 2 9 -0.000001432 -0.000001341 0.000000732 3 9 -0.000001242 -0.000000109 -0.000000611 4 8 -0.000000082 -0.000000127 0.000000062 5 1 -0.000000090 -0.000000354 0.000000361 6 7 -0.000001087 0.000000002 -0.000000598 7 7 -0.000001354 0.000000063 -0.000000837 8 7 -0.000000844 0.000000153 -0.000000664 9 7 0.000000480 0.000000185 0.000000023 10 7 0.000002096 0.000000683 0.000000421 11 6 -0.000001470 0.000000014 -0.000000803 12 6 -0.000000707 0.000000110 -0.000000509 13 6 -0.000000569 0.000000263 -0.000000635 14 6 -0.000000407 -0.000000025 -0.000000151 15 6 -0.000000908 -0.000000412 -0.000000060 16 6 -0.000000969 -0.000000708 0.000000297 17 6 -0.000001387 -0.000001073 0.000000407 18 6 -0.000001733 -0.000001080 0.000000213 19 6 -0.000001681 -0.000000744 -0.000000113 20 6 -0.000001201 -0.000000416 -0.000000189 21 6 -0.000000177 0.000000035 -0.000000193 22 6 0.000000293 0.000000133 0.000000080 23 6 0.000001174 0.000000234 0.000000426 24 6 0.000000952 0.000000238 0.000000271 25 6 0.000001213 0.000000351 0.000000280 26 6 0.000001717 0.000000443 0.000000490 27 6 0.000001954 0.000000575 0.000000496 28 6 0.000001659 0.000000544 0.000000381 29 6 0.000001144 0.000000390 0.000000205 30 6 0.000000922 0.000000361 0.000000148 31 6 0.000001925 0.000000582 0.000000311 32 1 -0.000001845 -0.000000103 -0.000000923 33 1 -0.000000323 0.000000175 -0.000000383 34 1 -0.000000703 -0.000000754 0.000000443 35 1 -0.000002024 -0.000001320 0.000000363 36 1 -0.000000412 0.000000067 -0.000000298 37 1 0.000001560 0.000000269 0.000000571 38 1 0.000001951 0.000000447 0.000000571 39 1 0.000002353 0.000000601 0.000000628 40 1 0.000000940 0.000000416 0.000000047 41 1 0.000000535 0.000000270 -0.000000012 42 1 -0.000000779 0.000000353 -0.000000829 43 1 -0.000000221 0.000000504 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000013 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 68 DE= -1.68D-11 DEPred=-1.05D-12 R= 1.60D+01 Trust test= 1.60D+01 RLast= 8.04D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00253 0.00403 0.00446 0.00638 Eigenvalues --- 0.01167 0.01513 0.01547 0.01712 0.01798 Eigenvalues --- 0.01827 0.01845 0.01936 0.02068 0.02075 Eigenvalues --- 0.02076 0.02114 0.02138 0.02143 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02266 Eigenvalues --- 0.02355 0.02437 0.02461 0.02508 0.02527 Eigenvalues --- 0.02655 0.04252 0.04529 0.04971 0.05506 Eigenvalues --- 0.05662 0.06343 0.06613 0.07093 0.07426 Eigenvalues --- 0.07651 0.08442 0.09364 0.11627 0.12682 Eigenvalues --- 0.15034 0.15691 0.15814 0.15931 0.15981 Eigenvalues --- 0.15997 0.16007 0.16009 0.16053 0.16156 Eigenvalues --- 0.16206 0.16372 0.18826 0.21150 0.22043 Eigenvalues --- 0.22686 0.23003 0.23146 0.23694 0.23770 Eigenvalues --- 0.23862 0.24231 0.24646 0.24796 0.24997 Eigenvalues --- 0.25075 0.25298 0.25845 0.26034 0.26392 Eigenvalues --- 0.27663 0.28737 0.32179 0.33440 0.34339 Eigenvalues --- 0.34414 0.34871 0.34995 0.35243 0.35336 Eigenvalues --- 0.35368 0.35398 0.35450 0.35571 0.35830 Eigenvalues --- 0.35876 0.36029 0.36441 0.37037 0.40363 Eigenvalues --- 0.40646 0.41045 0.41378 0.42016 0.42500 Eigenvalues --- 0.43281 0.44494 0.44943 0.45786 0.46071 Eigenvalues --- 0.46608 0.46652 0.46874 0.47372 0.48813 Eigenvalues --- 0.49490 0.50848 0.51732 0.52456 0.52637 Eigenvalues --- 0.54049 0.54487 0.55122 0.56166 0.57247 Eigenvalues --- 0.60230 0.66192 1.27009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.31282295D-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= 7.45935218D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 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2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08078 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02085 0.00000 0.00000 -0.00000 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-3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08441 D72 -3.11566 0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.09000 0.00000 0.00000 0.00004 0.00004 -3.08996 D80 0.05219 0.00000 0.00000 0.00004 0.00004 0.05223 D81 0.06221 0.00000 0.00000 0.00004 0.00004 0.06225 D82 -3.07878 0.00000 0.00000 0.00004 0.00004 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.612921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199667 5.353761 7.722902 2 9 0 -0.353518 7.414126 1.484372 3 9 0 2.963317 10.151450 4.811897 4 8 0 2.740266 5.924219 5.048014 5 1 0 1.794820 5.733462 4.986840 6 7 0 5.151504 6.093398 1.618927 7 7 0 4.904630 8.153371 2.518821 8 7 0 4.749089 7.200250 3.462769 9 7 0 1.888312 7.724066 8.746886 10 7 0 -0.113413 9.155266 15.937389 11 6 0 5.144340 7.439317 1.434992 12 6 0 4.894513 5.982180 2.908587 13 6 0 4.423720 7.547760 4.821987 14 6 0 2.926506 7.315734 5.137598 15 6 0 2.019885 8.094273 4.129283 16 6 0 1.196833 7.390926 3.244509 17 6 0 0.432057 8.102561 2.332733 18 6 0 0.409447 9.498751 2.320009 19 6 0 1.253627 10.187272 3.171574 20 6 0 2.052433 9.486101 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762079 5.501672 9.342431 24 6 0 1.641630 6.846401 9.726002 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062525 6.428582 12.129257 27 6 0 0.707206 6.896656 13.383998 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757175 9.172976 12.538523 30 6 0 1.111729 8.694496 11.288477 31 6 0 0.185245 8.759835 14.886359 32 1 0 5.327078 7.908251 0.477490 33 1 0 4.806015 5.068096 3.477527 34 1 0 1.175383 6.308211 3.204901 35 1 0 -0.315141 9.996488 1.675666 36 1 0 2.591969 8.917316 6.599776 37 1 0 1.604521 4.619035 9.947616 38 1 0 1.182129 5.359794 11.989204 39 1 0 0.550304 6.202918 14.202509 40 1 0 0.636994 10.238031 12.704099 41 1 0 1.271576 9.382209 10.465753 42 1 0 4.678254 8.595881 4.964101 43 1 0 5.011940 6.930218 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948825 4.239691 0.000000 5 H 2.791793 4.439287 4.573249 0.966435 0.000000 6 N 6.820478 5.662834 5.608120 4.195394 4.768618 7 N 6.499007 5.409685 3.608215 4.006296 4.649515 8 N 5.296962 5.476896 3.703878 2.859480 3.633450 9 N 2.600736 7.606968 4.746785 4.200824 4.255489 10 N 9.342354 14.559496 11.585992 11.711602 11.630332 11 C 7.249721 5.498138 4.849331 4.596632 5.171542 12 C 5.552903 5.623228 4.973421 3.036658 3.740200 13 C 4.263255 5.829197 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021127 2.345679 3.632859 2.790348 2.478002 17 C 6.303512 1.345655 4.092857 4.176812 3.809730 18 C 7.041099 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634408 4.184113 2.862422 2.982864 23 C 1.684113 8.359565 6.602208 4.424637 4.361877 24 C 2.559647 8.498671 6.067836 4.892953 4.870499 25 C 3.989777 9.719746 7.073192 6.352115 6.306128 26 C 4.675927 10.783786 8.427129 7.294737 7.213429 27 C 6.054418 11.958011 9.442703 8.635253 8.546823 28 C 6.759910 12.173038 9.297977 9.128214 9.058860 29 C 6.313271 11.248175 8.094765 8.402071 8.362707 30 C 5.005742 9.995338 6.891820 7.019255 6.996068 31 C 8.183786 13.480150 10.542725 10.552814 10.476170 32 H 8.294704 5.790263 5.422766 5.614060 6.127054 33 H 4.989776 6.008104 5.569252 2.732526 3.433371 34 H 4.729954 2.553587 4.533170 2.448137 1.972143 35 H 8.027965 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203973 3.374698 3.657039 37 H 2.417308 9.125401 7.670042 5.196106 5.087972 38 H 4.385973 10.813417 8.811716 7.136279 7.039043 39 H 6.739939 12.807612 10.468865 9.416920 9.311163 40 H 7.149151 11.611969 8.228373 9.035948 9.010426 41 H 4.961147 9.336995 5.951454 6.592923 6.603455 42 H 4.926024 6.230874 2.320338 3.301608 4.063022 43 H 3.913070 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933344 6.031609 0.000000 10 N 15.559973 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112878 14 C 4.338868 3.387124 2.477943 3.777768 11.369277 15 C 4.484688 3.304366 2.948232 4.634287 12.046079 16 C 4.468279 3.854310 3.564059 5.555653 12.881726 17 C 5.178748 4.476731 4.552792 6.588270 13.656222 18 C 5.880055 4.696408 5.041974 6.829443 13.631742 19 C 5.862079 4.229972 4.607098 6.128157 12.880212 20 C 5.190648 3.493450 3.580827 5.035039 12.104247 21 C 5.765942 4.599791 3.767502 2.378330 9.926594 22 C 6.738197 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018653 7.000686 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492718 9.449562 3.714921 4.829027 27 C 12.602139 11.715365 10.717265 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570046 8.758131 2.829223 4.829665 31 C 14.415213 13.251279 12.399975 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582804 14.005495 34 H 4.286140 4.216943 3.692371 5.764244 13.110414 35 H 6.717256 5.599464 6.054676 7.747339 14.287935 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171799 8.863930 7.655339 3.341183 7.707533 38 H 11.128197 10.552215 9.423936 4.074445 5.627806 39 H 13.398865 12.620340 11.574389 5.819620 3.488078 40 H 12.666484 11.238256 10.561232 4.852356 3.491369 41 H 10.204727 8.823992 8.117624 2.466639 5.648761 42 H 4.204352 2.495287 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317795 3.258821 1.547610 0.000000 15 C 4.177367 3.770216 2.560652 1.563581 0.000000 16 C 4.342753 3.971177 3.595252 2.565387 1.398191 17 C 4.842670 4.974047 4.736831 3.835185 2.397678 18 C 5.238677 5.729617 5.116703 4.363480 2.799918 19 C 5.069973 5.568484 4.443015 3.861283 2.425902 20 C 4.527615 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517959 3.572510 2.566697 3.605726 23 C 8.815994 7.171986 5.630739 4.725180 5.827946 24 C 9.020054 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491305 9.995207 8.120737 7.290044 8.227432 27 C 12.757797 11.318306 9.356519 8.550089 9.423756 28 C 13.023184 11.758539 9.614962 8.834608 9.578703 29 C 12.064045 10.956022 8.696540 7.932782 8.571660 30 C 10.720475 9.585858 7.355255 6.559551 7.241483 31 C 14.397071 13.166609 10.987510 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367532 4.164740 34 H 4.490501 3.745134 3.834468 2.795863 2.181212 35 H 6.033489 6.691432 6.192932 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641010 7.888609 6.541971 5.670634 6.789905 38 H 11.463635 9.829892 8.164809 7.335738 8.364065 39 H 13.625100 12.102626 10.237487 9.437017 10.354070 40 H 12.455590 11.497425 9.149018 8.428144 8.946259 41 H 10.016375 9.044149 6.719621 5.949650 6.509193 42 H 3.742925 3.332167 1.087907 2.176580 2.831159 43 H 4.104098 2.766797 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539083 4.669615 4.969100 4.261261 2.989595 22 C 4.476015 5.642012 6.061659 5.468434 4.279990 23 C 6.408856 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055693 8.400706 7.402345 26 C 8.937723 9.958493 10.299213 9.716190 8.710702 27 C 10.163331 11.120269 11.369759 10.743386 9.795633 28 C 10.406217 11.262426 11.340553 10.619165 9.752831 29 C 9.473527 10.266920 10.229617 9.434775 8.609193 30 C 8.149354 9.000983 9.031802 8.254249 7.358823 31 C 11.765624 12.573244 12.590052 11.849692 11.036639 32 H 4.998294 5.238408 5.487045 5.389345 5.084798 33 H 4.298375 5.445186 6.348257 6.238512 5.235420 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893137 2.683750 37 H 7.265070 8.455535 9.133467 8.777422 7.672720 38 H 8.977495 10.066421 10.546153 10.052873 9.004647 39 H 11.041157 12.021407 12.331916 11.749522 10.791333 40 H 9.894609 10.590914 10.412859 9.552583 8.817899 41 H 7.491139 8.275766 8.192068 7.338493 6.480721 42 H 4.065613 5.019727 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158409 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597046 7.809203 9.853325 10.012244 11.356741 33 H 4.650647 5.280671 6.621981 7.226282 8.671583 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942565 38 H 6.206454 4.843945 2.713278 2.746493 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498382 5.227464 5.401930 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495579 13.745708 13.962549 12.959632 11.630339 33 H 9.524551 10.875755 11.432064 10.739869 9.370671 34 H 8.925881 10.206835 10.590844 9.772322 8.428678 35 H 11.131284 12.154801 12.072742 10.946675 9.804962 36 H 6.253651 7.325372 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313250 9.463152 9.570179 8.548670 7.261374 43 H 7.728332 8.978123 9.333054 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976948 5.218762 3.846258 0.000000 35 H 13.277880 6.134411 7.332257 4.261878 0.000000 36 H 8.630445 6.780960 5.428346 4.509914 5.819172 37 H 6.599375 10.693908 7.232792 6.964315 10.051232 38 H 4.576851 12.497792 9.255608 8.835357 11.406569 39 H 2.671842 14.632221 11.594143 11.015861 13.117239 40 H 2.674210 13.300930 11.368316 10.294081 11.072093 41 H 4.594478 10.880489 8.940869 7.885346 8.953247 42 H 10.893356 4.585138 3.830338 4.538538 6.140806 43 H 10.707469 5.131679 2.760710 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212514 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544385 6.333042 4.960388 4.305216 0.000000 41 H 4.111610 4.802827 4.302178 4.958979 2.478976 42 H 2.670456 7.078033 8.488063 10.397808 8.884594 43 H 3.317051 6.056961 7.692560 9.801921 9.050158 41 42 43 41 H 0.000000 42 H 6.518584 0.000000 43 H 6.679018 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961836013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000037 0.000021 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2906 2718. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000802 0.000000133 0.000000321 2 9 -0.000001459 -0.000001372 0.000000709 3 9 -0.000001226 -0.000000101 -0.000000576 4 8 -0.000000102 -0.000000077 0.000000053 5 1 -0.000000080 -0.000000356 0.000000341 6 7 -0.000001077 0.000000006 -0.000000619 7 7 -0.000001319 0.000000086 -0.000000810 8 7 -0.000000862 0.000000171 -0.000000666 9 7 0.000000478 0.000000176 0.000000087 10 7 0.000002095 0.000000681 0.000000418 11 6 -0.000001494 -0.000000052 -0.000000795 12 6 -0.000000706 0.000000129 -0.000000543 13 6 -0.000000567 0.000000282 -0.000000632 14 6 -0.000000427 -0.000000121 -0.000000120 15 6 -0.000000900 -0.000000370 -0.000000055 16 6 -0.000000938 -0.000000762 0.000000318 17 6 -0.000001386 -0.000001037 0.000000403 18 6 -0.000001749 -0.000001109 0.000000208 19 6 -0.000001676 -0.000000656 -0.000000118 20 6 -0.000001205 -0.000000479 -0.000000180 21 6 -0.000000183 0.000000066 -0.000000146 22 6 0.000000278 0.000000073 0.000000031 23 6 0.000001170 0.000000234 0.000000373 24 6 0.000000980 0.000000280 0.000000230 25 6 0.000001207 0.000000343 0.000000271 26 6 0.000001717 0.000000450 0.000000468 27 6 0.000001943 0.000000541 0.000000489 28 6 0.000001664 0.000000532 0.000000372 29 6 0.000001164 0.000000410 0.000000182 30 6 0.000000930 0.000000351 0.000000140 31 6 0.000001917 0.000000597 0.000000354 32 1 -0.000001847 -0.000000105 -0.000000910 33 1 -0.000000324 0.000000177 -0.000000386 34 1 -0.000000704 -0.000000757 0.000000442 35 1 -0.000002026 -0.000001317 0.000000345 36 1 -0.000000407 0.000000058 -0.000000293 37 1 0.000001566 0.000000283 0.000000551 38 1 0.000001933 0.000000460 0.000000584 39 1 0.000002346 0.000000603 0.000000629 40 1 0.000000946 0.000000420 0.000000052 41 1 0.000000541 0.000000267 0.000000001 42 1 -0.000000789 0.000000353 -0.000000830 43 1 -0.000000224 0.000000508 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000012 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 69 DE= 6.37D-12 DEPred=-2.61D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00261 0.00389 0.00447 0.00632 Eigenvalues --- 0.01165 0.01512 0.01544 0.01712 0.01799 Eigenvalues --- 0.01827 0.01845 0.01924 0.02066 0.02075 Eigenvalues --- 0.02076 0.02118 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02262 Eigenvalues --- 0.02358 0.02439 0.02462 0.02505 0.02526 Eigenvalues --- 0.02645 0.04248 0.04507 0.04976 0.05505 Eigenvalues --- 0.05658 0.06315 0.06612 0.07126 0.07427 Eigenvalues --- 0.07652 0.08441 0.09363 0.11656 0.12688 Eigenvalues --- 0.15060 0.15682 0.15827 0.15935 0.15979 Eigenvalues --- 0.15999 0.16007 0.16009 0.16050 0.16157 Eigenvalues --- 0.16212 0.16378 0.18834 0.21117 0.22044 Eigenvalues --- 0.22687 0.23008 0.23160 0.23697 0.23758 Eigenvalues --- 0.23860 0.24248 0.24662 0.24800 0.24992 Eigenvalues --- 0.25072 0.25313 0.25847 0.26032 0.26403 Eigenvalues --- 0.27690 0.28743 0.32225 0.33463 0.34340 Eigenvalues --- 0.34440 0.34870 0.34996 0.35243 0.35336 Eigenvalues --- 0.35367 0.35397 0.35450 0.35573 0.35831 Eigenvalues --- 0.35876 0.36031 0.36420 0.37025 0.40384 Eigenvalues --- 0.40626 0.41008 0.41408 0.42003 0.42502 Eigenvalues --- 0.43269 0.44457 0.44918 0.45779 0.46072 Eigenvalues --- 0.46607 0.46648 0.46868 0.47351 0.48830 Eigenvalues --- 0.49484 0.50914 0.51719 0.52458 0.52683 Eigenvalues --- 0.54059 0.54486 0.55081 0.56173 0.57278 Eigenvalues --- 0.60250 0.66269 1.26993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.89249695D-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= 7.85705467D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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1.02085 D45 0.09629 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19649 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90141 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08996 -0.00000 0.00000 -0.00003 -0.00003 -3.08999 D80 0.05223 -0.00000 0.00000 -0.00003 -0.00003 0.05220 D81 0.06225 -0.00000 0.00000 -0.00003 -0.00003 0.06222 D82 -3.07874 -0.00000 0.00000 -0.00003 -0.00003 -3.07877 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.621626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199678 5.353760 7.722904 2 9 0 -0.353522 7.414110 1.484380 3 9 0 2.963309 10.151450 4.811897 4 8 0 2.740275 5.924219 5.048016 5 1 0 1.794831 5.733458 4.986842 6 7 0 5.151503 6.093408 1.618922 7 7 0 4.904628 8.153380 2.518818 8 7 0 4.749089 7.200258 3.462766 9 7 0 1.888316 7.724064 8.746886 10 7 0 -0.113419 9.155270 15.937385 11 6 0 5.144337 7.439327 1.434988 12 6 0 4.894515 5.982188 2.908582 13 6 0 4.423722 7.547766 4.821985 14 6 0 2.926510 7.315733 5.137599 15 6 0 2.019884 8.094269 4.129285 16 6 0 1.196833 7.390918 3.244513 17 6 0 0.432052 8.102550 2.332738 18 6 0 0.409438 9.498739 2.320013 19 6 0 1.253617 10.187265 3.171576 20 6 0 2.052427 9.486097 4.033086 21 6 0 2.575590 7.839578 6.472955 22 6 0 2.212808 7.118831 7.595198 23 6 0 1.762087 5.501671 9.342433 24 6 0 1.641634 6.846400 9.726003 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062492 6.428581 12.129249 27 6 0 0.707172 6.896656 13.383990 28 6 0 0.552436 8.273067 13.593223 29 6 0 0.757206 9.172979 12.538529 30 6 0 1.111761 8.694498 11.288484 31 6 0 0.185241 8.759838 14.886356 32 1 0 5.327073 7.908262 0.477486 33 1 0 4.806019 5.068104 3.477522 34 1 0 1.175386 6.308203 3.204906 35 1 0 -0.315153 9.996473 1.675670 36 1 0 2.591971 8.917315 6.599777 37 1 0 1.604533 4.619034 9.947619 38 1 0 1.182069 5.359790 11.989191 39 1 0 0.550243 6.202917 14.202494 40 1 0 0.637050 10.238036 12.704110 41 1 0 1.271634 9.382212 10.465765 42 1 0 4.678252 8.595888 4.964098 43 1 0 5.011947 6.930227 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048622 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791793 4.439286 4.573249 0.966435 0.000000 6 N 6.820480 5.662831 5.608118 4.195394 4.768616 7 N 6.499010 5.409688 3.608214 4.006298 4.649516 8 N 5.296964 5.476896 3.703877 2.859480 3.633449 9 N 2.600736 7.606965 4.746784 4.200824 4.255489 10 N 9.342355 14.559487 11.585989 11.711603 11.630332 11 C 7.249724 5.498139 4.849330 4.596633 5.171542 12 C 5.552906 5.623223 4.973420 3.036657 3.740197 13 C 4.263258 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021125 2.345679 3.632860 2.790348 2.478000 17 C 6.303510 1.345655 4.092857 4.176811 3.809728 18 C 7.041097 2.371933 3.627365 5.064781 4.817534 19 C 6.706146 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634406 4.184113 2.862422 2.982865 23 C 1.684113 8.359559 6.602207 4.424637 4.361877 24 C 2.559647 8.498665 6.067835 4.892954 4.870499 25 C 3.989777 9.719739 7.073191 6.352115 6.306128 26 C 4.675928 10.783766 8.427129 7.294738 7.213424 27 C 6.054419 11.957991 9.442702 8.635254 8.546819 28 C 6.759911 12.173030 9.297975 9.128214 9.058860 29 C 6.313272 11.248180 8.094760 8.402071 8.362712 30 C 5.005742 9.995344 6.891816 7.019256 6.996073 31 C 8.183787 13.480142 10.542722 10.552814 10.476170 32 H 8.294707 5.790266 5.422765 5.614062 6.127054 33 H 4.989778 6.008097 5.569250 2.732523 3.433365 34 H 4.729951 2.553587 4.533170 2.448137 1.972141 35 H 8.027963 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125396 7.670042 5.196106 5.087972 38 H 4.385974 10.813387 8.811719 7.136281 7.039034 39 H 6.739940 12.807585 10.468865 9.416920 9.311157 40 H 7.149152 11.611983 8.228366 9.035948 9.010433 41 H 4.961147 9.337015 5.951447 6.592923 6.603464 42 H 4.926026 6.230874 2.320338 3.301608 4.063021 43 H 3.913075 6.722327 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361146 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521211 12 C 1.319711 2.205922 1.346091 6.793906 14.314243 13 C 3.592274 2.429530 1.440174 4.675919 12.112880 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484686 3.304368 2.948231 4.634286 12.046075 16 C 4.468276 3.854313 3.564058 5.555650 12.881720 17 C 5.178745 4.476733 4.552790 6.588266 13.656214 18 C 5.880050 4.696408 5.041972 6.829440 13.631734 19 C 5.862074 4.229972 4.607096 6.128155 12.880205 20 C 5.190646 3.493450 3.580826 5.035037 12.104242 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455230 7.966733 6.810130 2.304266 7.769151 24 C 8.866282 8.018656 7.000688 1.337840 6.855097 25 C 10.289013 9.327623 8.364666 2.436104 5.384585 26 C 11.282701 10.492727 9.449572 3.714921 4.829027 27 C 12.602147 11.715372 10.717274 4.856175 3.506357 28 C 13.011004 11.899510 11.017667 5.056971 2.591668 29 C 12.166817 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415215 13.251279 12.399977 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582805 14.005499 34 H 4.286139 4.216947 3.692371 5.764241 13.110409 35 H 6.717251 5.599465 6.054674 7.747336 14.287926 36 H 6.271728 4.752494 4.176396 2.555202 9.724541 37 H 9.171803 8.863933 7.655342 3.341183 7.707536 38 H 11.128212 10.552230 9.423953 4.074447 5.627806 39 H 13.398877 12.620351 11.574402 5.819621 3.488078 40 H 12.666477 11.238247 10.561222 4.852354 3.491369 41 H 10.204718 8.823981 8.117612 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977836 3.228980 2.076943 4.571165 11.834270 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342754 3.971173 3.595251 2.565387 1.398191 17 C 4.842669 4.974042 4.736830 3.835185 2.397678 18 C 5.238676 5.729613 5.116702 4.363480 2.799917 19 C 5.069971 5.568480 4.443014 3.861284 2.425902 20 C 4.527614 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829698 5.517960 3.572512 2.566697 3.605725 23 C 8.815997 7.171990 5.630742 4.725180 5.827944 24 C 9.020057 7.602981 5.681666 4.787967 5.746608 25 C 10.384106 9.028336 7.001461 6.157608 7.021809 26 C 11.491313 9.995217 8.120749 7.290046 8.227426 27 C 12.757804 11.318315 9.356528 8.550090 9.423749 28 C 13.023185 11.758542 9.614965 8.834607 9.578700 29 C 12.064041 10.956018 8.696535 7.932780 8.571660 30 C 10.720471 9.585854 7.355249 6.559549 7.241484 31 C 14.397072 13.166612 10.987512 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367529 4.164736 34 H 4.490504 3.745131 3.834468 2.795863 2.181212 35 H 6.033486 6.691426 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641013 7.888612 6.541974 5.670634 6.789903 38 H 11.463649 9.829908 8.164827 7.335741 8.364056 39 H 13.625110 12.102639 10.237501 9.437019 10.354062 40 H 12.455582 11.497418 9.149008 8.428141 8.946261 41 H 10.016365 9.044139 6.719607 5.949647 6.509198 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669615 4.969100 4.261261 2.989595 22 C 4.476013 5.642010 6.061657 5.468434 4.279989 23 C 6.408853 7.594036 8.192716 7.764844 6.644479 24 C 6.519514 7.596142 7.962531 7.366984 6.288565 25 C 7.823651 8.809540 9.055688 8.400702 7.402342 26 C 8.937711 9.958477 10.299198 9.716179 8.710696 27 C 10.163319 11.120253 11.369744 10.743375 9.795627 28 C 10.406211 11.262419 11.340546 10.619159 9.752827 29 C 9.473529 10.266923 10.229620 9.434776 8.609192 30 C 8.149357 9.000988 9.031807 8.254251 7.358823 31 C 11.765618 12.573236 12.590045 11.849686 11.036635 32 H 4.998296 5.238409 5.487045 5.389343 5.084797 33 H 4.298370 5.445179 6.348251 6.238507 5.235416 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851465 4.839203 3.893138 2.683751 37 H 7.265066 8.455531 9.133463 8.777419 7.672718 38 H 8.977477 10.066397 10.546131 10.052859 9.004640 39 H 11.041140 12.021385 12.331895 11.749507 10.791325 40 H 9.894615 10.590925 10.412869 9.552588 8.817900 41 H 7.491150 8.275782 8.192084 7.338503 6.480724 42 H 4.065612 5.019726 5.101872 4.180160 2.924758 43 H 4.458497 5.693374 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795284 2.477414 1.401609 31 C 8.794655 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809204 9.853329 10.012246 11.356743 33 H 4.650646 5.280671 6.621985 7.226285 8.671586 34 H 3.871153 4.583451 6.218034 6.559859 7.927879 35 H 6.001877 7.050689 9.126742 8.863399 9.893401 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206457 4.843947 2.713279 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774750 3.498385 5.227470 5.401936 6.716467 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495586 13.745714 13.962550 12.959627 11.630335 33 H 9.524562 10.875765 11.432068 10.739867 9.370668 34 H 8.925869 10.206823 10.590840 9.772324 8.428682 35 H 11.131266 12.154783 12.072734 10.946679 9.804968 36 H 6.253653 7.325372 7.313211 6.220973 4.921854 37 H 2.885790 4.219179 5.267760 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313263 9.463163 9.570182 8.548663 7.261366 43 H 7.728350 8.978139 9.333059 8.520562 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850759 4.163917 0.000000 34 H 11.976943 5.218765 3.846252 0.000000 35 H 13.277872 6.134410 7.332250 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819173 37 H 6.599377 10.693911 7.232795 6.964311 10.051227 38 H 4.576850 12.497805 9.255626 8.835338 11.406543 39 H 2.671842 14.632230 11.594157 11.015845 13.117214 40 H 2.674210 13.300921 11.368309 10.294089 11.072106 41 H 4.594478 10.880479 8.940859 7.885358 8.953266 42 H 10.893358 4.585137 3.830339 4.538538 6.140805 43 H 10.707474 5.131678 2.760712 4.516373 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670455 7.078036 8.488084 10.397824 8.884580 43 H 3.317051 6.056967 7.692588 9.801943 9.050145 41 42 43 41 H 0.000000 42 H 6.518566 0.000000 43 H 6.678999 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962847748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000028 -0.000016 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2882 2733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2992 860. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 0.000000119 0.000000279 2 9 -0.000001440 -0.000001357 0.000000715 3 9 -0.000001227 -0.000000114 -0.000000603 4 8 -0.000000080 -0.000000141 0.000000081 5 1 -0.000000086 -0.000000349 0.000000365 6 7 -0.000001088 -0.000000007 -0.000000620 7 7 -0.000001372 0.000000058 -0.000000855 8 7 -0.000000830 0.000000137 -0.000000661 9 7 0.000000468 0.000000185 0.000000025 10 7 0.000002103 0.000000676 0.000000405 11 6 -0.000001451 0.000000029 -0.000000798 12 6 -0.000000716 0.000000132 -0.000000498 13 6 -0.000000573 0.000000251 -0.000000596 14 6 -0.000000432 0.000000007 -0.000000199 15 6 -0.000000861 -0.000000459 0.000000006 16 6 -0.000000979 -0.000000725 0.000000268 17 6 -0.000001392 -0.000001044 0.000000409 18 6 -0.000001703 -0.000001065 0.000000224 19 6 -0.000001673 -0.000000777 -0.000000099 20 6 -0.000001251 -0.000000352 -0.000000220 21 6 -0.000000175 0.000000020 -0.000000175 22 6 0.000000327 0.000000129 0.000000083 23 6 0.000001191 0.000000242 0.000000405 24 6 0.000000925 0.000000245 0.000000289 25 6 0.000001220 0.000000356 0.000000277 26 6 0.000001732 0.000000450 0.000000445 27 6 0.000001963 0.000000540 0.000000497 28 6 0.000001676 0.000000515 0.000000330 29 6 0.000001148 0.000000427 0.000000170 30 6 0.000000932 0.000000326 0.000000130 31 6 0.000001890 0.000000623 0.000000416 32 1 -0.000001844 -0.000000108 -0.000000924 33 1 -0.000000326 0.000000178 -0.000000379 34 1 -0.000000708 -0.000000754 0.000000448 35 1 -0.000002040 -0.000001326 0.000000354 36 1 -0.000000417 0.000000066 -0.000000298 37 1 0.000001567 0.000000271 0.000000575 38 1 0.000001955 0.000000445 0.000000566 39 1 0.000002350 0.000000601 0.000000640 40 1 0.000000935 0.000000421 0.000000055 41 1 0.000000530 0.000000271 -0.000000006 42 1 -0.000000771 0.000000354 -0.000000829 43 1 -0.000000221 0.000000503 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 70 DE= 4.55D-12 DEPred=-1.62D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00255 0.00400 0.00447 0.00641 Eigenvalues --- 0.01166 0.01510 0.01542 0.01711 0.01798 Eigenvalues --- 0.01820 0.01842 0.01939 0.02068 0.02075 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02180 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02260 Eigenvalues --- 0.02349 0.02440 0.02462 0.02506 0.02527 Eigenvalues --- 0.02650 0.04246 0.04529 0.04974 0.05505 Eigenvalues --- 0.05663 0.06338 0.06616 0.07111 0.07427 Eigenvalues --- 0.07658 0.08441 0.09368 0.11631 0.12682 Eigenvalues --- 0.15043 0.15690 0.15823 0.15934 0.15981 Eigenvalues --- 0.15999 0.16007 0.16009 0.16052 0.16156 Eigenvalues --- 0.16212 0.16394 0.18827 0.21131 0.22044 Eigenvalues --- 0.22686 0.23007 0.23153 0.23695 0.23788 Eigenvalues --- 0.23859 0.24253 0.24652 0.24804 0.24998 Eigenvalues --- 0.25082 0.25306 0.25845 0.26040 0.26392 Eigenvalues --- 0.27686 0.28743 0.32197 0.33453 0.34343 Eigenvalues --- 0.34434 0.34874 0.34997 0.35243 0.35337 Eigenvalues --- 0.35368 0.35397 0.35450 0.35573 0.35832 Eigenvalues --- 0.35878 0.36031 0.36473 0.37034 0.40394 Eigenvalues --- 0.40653 0.41032 0.41415 0.42014 0.42502 Eigenvalues --- 0.43269 0.44478 0.44944 0.45775 0.46102 Eigenvalues --- 0.46612 0.46650 0.46880 0.47368 0.48853 Eigenvalues --- 0.49488 0.50900 0.51728 0.52460 0.52696 Eigenvalues --- 0.54059 0.54473 0.55061 0.56156 0.57274 Eigenvalues --- 0.60248 0.66273 1.26994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.05773047D-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= 7.56247354D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33329 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02085 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08999 0.00000 0.00000 0.00006 0.00006 -3.08993 D80 0.05220 0.00000 0.00000 0.00006 0.00006 0.05226 D81 0.06222 0.00000 0.00000 0.00006 0.00006 0.06228 D82 -3.07877 0.00000 0.00000 0.00006 0.00006 -3.07872 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.796288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199654 5.353762 7.722900 2 9 0 -0.353503 7.414138 1.484349 3 9 0 2.963316 10.151451 4.811900 4 8 0 2.740250 5.924221 5.048013 5 1 0 1.794804 5.733468 4.986837 6 7 0 5.151503 6.093391 1.618935 7 7 0 4.904636 8.153365 2.518830 8 7 0 4.749085 7.200244 3.462776 9 7 0 1.888304 7.724067 8.746886 10 7 0 -0.113397 9.155261 15.937397 11 6 0 5.144348 7.439310 1.435001 12 6 0 4.894505 5.982173 2.908594 13 6 0 4.423712 7.547754 4.821993 14 6 0 2.926495 7.315734 5.137598 15 6 0 2.019883 8.094278 4.129277 16 6 0 1.196836 7.390933 3.244497 17 6 0 0.432068 8.102571 2.332716 18 6 0 0.409463 9.498761 2.319992 19 6 0 1.253639 10.187279 3.171564 20 6 0 2.052436 9.486105 4.033081 21 6 0 2.575573 7.839580 6.472953 22 6 0 2.212790 7.118833 7.595196 23 6 0 1.762071 5.501673 9.342431 24 6 0 1.641625 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067518 26 6 0 1.062561 6.428583 12.129267 27 6 0 0.707246 6.896656 13.384010 28 6 0 0.552447 8.273062 13.593230 29 6 0 0.757147 9.172972 12.538520 30 6 0 1.111697 8.694494 11.288473 31 6 0 0.185257 8.759830 14.886366 32 1 0 5.327093 7.908243 0.477500 33 1 0 4.805999 5.068089 3.477533 34 1 0 1.175383 6.308218 3.204889 35 1 0 -0.315118 9.996500 1.675643 36 1 0 2.591958 8.917317 6.599775 37 1 0 1.604512 4.619036 9.947616 38 1 0 1.182192 5.359797 11.989220 39 1 0 0.550372 6.202919 14.202527 40 1 0 0.636942 10.238025 12.704091 41 1 0 1.271517 9.382206 10.465742 42 1 0 4.678249 8.595874 4.964108 43 1 0 5.011927 6.930210 5.505248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048636 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791795 4.439290 4.573248 0.966435 0.000000 6 N 6.820473 5.662824 5.608123 4.195395 4.768620 7 N 6.499004 5.409680 3.608219 4.006298 4.649519 8 N 5.296956 5.476890 3.703881 2.859481 3.633452 9 N 2.600736 7.606983 4.746784 4.200823 4.255490 10 N 9.342353 14.559525 11.585994 11.711602 11.630334 11 C 7.249717 5.498130 4.849336 4.596633 5.171546 12 C 5.552897 5.623219 4.973424 3.036658 3.740201 13 C 4.263249 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522926 3.618176 2.363896 2.464174 2.521804 16 C 5.021135 2.345679 3.632860 2.790348 2.478005 17 C 6.303522 1.345655 4.092857 4.176811 3.809732 18 C 7.041108 2.371933 3.627365 5.064781 4.817537 19 C 6.706153 3.622142 2.369595 4.889247 4.839888 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800574 2.873010 2.392943 2.693297 22 C 1.769734 6.634418 4.184112 2.862421 2.982865 23 C 1.684113 8.359582 6.602207 4.424636 4.361880 24 C 2.559647 8.498689 6.067835 4.892952 4.870501 25 C 3.989777 9.719768 7.073192 6.352114 6.306130 26 C 4.675927 10.783822 8.427127 7.294736 7.213436 27 C 6.054418 11.958048 9.442702 8.635252 8.546830 28 C 6.759910 12.173064 9.297978 9.128213 9.058862 29 C 6.313271 11.248188 8.094767 8.402070 8.362705 30 C 5.005741 9.995347 6.891822 7.019255 6.996065 31 C 8.183785 13.480178 10.542726 10.552813 10.476172 32 H 8.294701 5.790256 5.422771 5.614062 6.127058 33 H 4.989768 6.008094 5.569254 2.732525 3.433370 34 H 4.729962 2.553587 4.533170 2.448136 1.972146 35 H 8.027977 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125420 7.670041 5.196106 5.087975 38 H 4.385972 10.813463 8.811712 7.136278 7.039054 39 H 6.739938 12.807657 10.468862 9.416919 9.311173 40 H 7.149151 11.611974 8.228377 9.035948 9.010421 41 H 4.961147 9.336991 5.951458 6.592922 6.603447 42 H 4.926019 6.230871 2.320341 3.301608 4.063022 43 H 3.913061 6.722325 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559968 14.361143 13.530780 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675913 12.112871 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304366 2.948231 4.634294 12.046089 16 C 4.468272 3.854307 3.564054 5.555663 12.881743 17 C 5.178741 4.476727 4.552787 6.588282 13.656246 18 C 5.880048 4.696404 5.041969 6.829456 13.631768 19 C 5.862075 4.229971 4.607096 6.128167 12.880231 20 C 5.190648 3.493451 3.580827 5.035045 12.104257 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849362 1.340891 8.896657 23 C 8.455221 7.966726 6.810120 2.304266 7.769149 24 C 8.866274 8.018650 7.000680 1.337840 6.855097 25 C 10.289005 9.327617 8.364657 2.436105 5.384585 26 C 11.282681 10.492708 9.449549 3.714920 4.829027 27 C 12.602129 11.715355 10.717253 4.856174 3.506357 28 C 13.010997 11.899506 11.017659 5.056972 2.591668 29 C 12.166821 10.891991 10.109221 4.213708 3.508636 30 C 10.797487 9.570050 8.758134 2.829225 4.829665 31 C 14.415208 13.251275 12.399969 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005487 34 H 4.286132 4.216939 3.692365 5.764253 13.110431 35 H 6.717248 5.599459 6.054671 7.747354 14.287968 36 H 6.271730 4.752496 4.176398 2.555203 9.724544 37 H 9.171793 8.863925 7.655332 3.341183 7.707531 38 H 11.128180 10.552199 9.423917 4.074444 5.627807 39 H 13.398851 12.620327 11.574373 5.819620 3.488078 40 H 12.666489 11.238264 10.561238 4.852357 3.491369 41 H 10.204734 8.824003 8.117633 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780507 11.986904 43 H 3.977836 3.228980 2.076943 4.571153 11.834253 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342749 3.971170 3.595249 2.565387 1.398191 17 C 4.842664 4.974040 4.736828 3.835185 2.397678 18 C 5.238672 5.729611 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517955 3.572507 2.566697 3.605731 23 C 8.815990 7.171979 5.630732 4.725179 5.827953 24 C 9.020051 7.602972 5.681656 4.787966 5.746617 25 C 10.384100 9.028327 7.001451 6.157608 7.021820 26 C 11.491295 9.995193 8.120722 7.290043 8.227444 27 C 12.757788 11.318293 9.356505 8.550088 9.423767 28 C 13.023180 11.758533 9.614955 8.834608 9.578713 29 C 12.064048 10.956022 8.696541 7.932783 8.571665 30 C 10.720478 9.585859 7.355258 6.559553 7.241488 31 C 14.397068 13.166603 10.987503 10.229285 10.932693 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367531 4.164737 34 H 4.490496 3.745126 3.834464 2.795863 2.181211 35 H 6.033481 6.691424 6.192930 5.447907 3.884714 36 H 5.947612 5.248011 2.896814 2.194298 2.666088 37 H 9.641005 7.888601 6.541964 5.670634 6.789911 38 H 11.463619 9.829872 8.164787 7.335734 8.364078 39 H 13.625087 12.102609 10.237469 9.437015 10.354084 40 H 12.455597 11.497430 9.149025 8.428147 8.946263 41 H 10.016383 9.044156 6.719631 5.949653 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539086 4.669619 4.969104 4.261264 2.989597 22 C 4.476023 5.642021 6.061668 5.468441 4.279994 23 C 6.408868 7.594056 8.192735 7.764857 6.644487 24 C 6.519530 7.596162 7.962552 7.366998 6.288574 25 C 7.823670 8.809564 9.055713 8.400720 7.402352 26 C 8.937745 9.958522 10.299243 9.716210 8.710713 27 C 10.163353 11.120299 11.369790 10.743407 9.795645 28 C 10.406233 11.262448 11.340577 10.619182 9.752841 29 C 9.473535 10.266931 10.229631 9.434786 8.609200 30 C 8.149360 9.000992 9.031812 8.254257 7.358828 31 C 11.765640 12.573267 12.590077 11.849710 11.036649 32 H 4.998290 5.238402 5.487040 5.389343 5.084799 33 H 4.298368 5.445178 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851467 4.839205 3.893139 2.683751 37 H 7.265082 8.455551 9.133482 8.777432 7.672725 38 H 8.977522 10.066457 10.546189 10.052897 9.004659 39 H 11.041183 12.021443 12.331953 11.749547 10.791346 40 H 9.894612 10.590919 10.412866 9.552590 8.817904 41 H 7.491137 8.275763 8.192067 7.338494 6.480722 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471145 5.547507 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853322 10.012241 11.356738 33 H 4.650646 5.280666 6.621973 7.226274 8.671575 34 H 3.871156 4.583460 6.218050 6.559875 7.927897 35 H 6.001882 7.050701 9.126764 8.863423 9.893431 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206451 4.843943 2.713278 2.746493 2.167053 39 H 8.156373 6.874544 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916055 4.624014 3.405215 41 H 4.474664 3.774769 4.069521 2.667301 2.148976 42 H 2.696264 3.896507 6.103105 5.912477 7.107356 43 H 2.774748 3.498375 5.227452 5.401919 6.716450 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495571 13.745701 13.962547 12.959635 11.630343 33 H 9.524536 10.875740 11.432056 10.739868 9.370670 34 H 8.925903 10.206857 10.590859 9.772329 8.428683 35 H 11.131320 12.154840 12.072771 10.946692 9.804975 36 H 6.253649 7.325371 7.313213 6.220979 4.921860 37 H 2.885788 4.219175 5.267755 5.307461 4.318578 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313234 9.463137 9.570173 8.548673 7.261378 43 H 7.728308 8.978101 9.333042 8.520567 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850747 4.163917 0.000000 34 H 11.976964 5.218757 3.846249 0.000000 35 H 13.277912 6.134403 7.332250 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509915 5.819176 37 H 6.599372 10.693904 7.232783 6.964328 10.051250 38 H 4.576851 12.497778 9.255587 8.835385 11.406613 39 H 2.671842 14.632210 11.594124 11.015888 13.117285 40 H 2.674210 13.300937 11.368318 10.294084 11.072101 41 H 4.594478 10.880498 8.940874 7.885343 8.953246 42 H 10.893349 4.585137 3.830339 4.538534 6.140804 43 H 10.707457 5.131678 2.760711 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544390 6.333039 4.960388 4.305216 0.000000 41 H 4.111616 4.802824 4.302178 4.958979 2.478976 42 H 2.670458 7.078026 8.488039 10.397788 8.884603 43 H 3.317052 6.056949 7.692526 9.801892 9.050165 41 42 43 41 H 0.000000 42 H 6.518598 0.000000 43 H 6.679031 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167034 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960281424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2381 1522. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000805 0.000000151 0.000000332 2 9 -0.000001466 -0.000001377 0.000000691 3 9 -0.000001248 -0.000000131 -0.000000602 4 8 -0.000000071 -0.000000058 0.000000018 5 1 -0.000000110 -0.000000357 0.000000342 6 7 -0.000001058 0.000000033 -0.000000655 7 7 -0.000001326 0.000000078 -0.000000826 8 7 -0.000000837 0.000000156 -0.000000678 9 7 0.000000492 0.000000179 0.000000050 10 7 0.000002100 0.000000676 0.000000400 11 6 -0.000001504 -0.000000064 -0.000000794 12 6 -0.000000722 0.000000148 -0.000000506 13 6 -0.000000607 0.000000287 -0.000000601 14 6 -0.000000430 -0.000000116 -0.000000127 15 6 -0.000000872 -0.000000422 0.000000003 16 6 -0.000000936 -0.000000753 0.000000311 17 6 -0.000001368 -0.000001017 0.000000418 18 6 -0.000001739 -0.000001115 0.000000207 19 6 -0.000001702 -0.000000658 -0.000000131 20 6 -0.000001162 -0.000000433 -0.000000155 21 6 -0.000000183 0.000000088 -0.000000198 22 6 0.000000262 0.000000062 0.000000075 23 6 0.000001187 0.000000227 0.000000348 24 6 0.000000972 0.000000271 0.000000293 25 6 0.000001205 0.000000371 0.000000253 26 6 0.000001714 0.000000461 0.000000453 27 6 0.000001931 0.000000568 0.000000495 28 6 0.000001674 0.000000513 0.000000346 29 6 0.000001165 0.000000404 0.000000211 30 6 0.000000941 0.000000309 0.000000123 31 6 0.000001906 0.000000607 0.000000383 32 1 -0.000001846 -0.000000109 -0.000000914 33 1 -0.000000328 0.000000166 -0.000000377 34 1 -0.000000716 -0.000000760 0.000000443 35 1 -0.000002040 -0.000001318 0.000000354 36 1 -0.000000411 0.000000058 -0.000000284 37 1 0.000001557 0.000000272 0.000000549 38 1 0.000001923 0.000000453 0.000000586 39 1 0.000002342 0.000000603 0.000000632 40 1 0.000000948 0.000000420 0.000000057 41 1 0.000000545 0.000000273 0.000000001 42 1 -0.000000774 0.000000358 -0.000000835 43 1 -0.000000215 0.000000494 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 DE= -1.82D-11 DEPred=-5.80D-12 R= 3.14D+00 Trust test= 3.14D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00261 0.00385 0.00447 0.00631 Eigenvalues --- 0.01163 0.01510 0.01546 0.01711 0.01799 Eigenvalues --- 0.01829 0.01841 0.01915 0.02064 0.02075 Eigenvalues --- 0.02076 0.02121 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02262 Eigenvalues --- 0.02364 0.02439 0.02463 0.02504 0.02526 Eigenvalues --- 0.02643 0.04248 0.04502 0.04978 0.05504 Eigenvalues --- 0.05656 0.06310 0.06611 0.07119 0.07427 Eigenvalues --- 0.07656 0.08441 0.09360 0.11691 0.12684 Eigenvalues --- 0.15058 0.15675 0.15821 0.15939 0.15977 Eigenvalues --- 0.16000 0.16007 0.16010 0.16049 0.16154 Eigenvalues --- 0.16210 0.16391 0.18818 0.21064 0.22045 Eigenvalues --- 0.22688 0.23011 0.23167 0.23698 0.23750 Eigenvalues --- 0.23853 0.24250 0.24669 0.24802 0.24990 Eigenvalues --- 0.25072 0.25318 0.25847 0.26028 0.26400 Eigenvalues --- 0.27696 0.28747 0.32228 0.33484 0.34336 Eigenvalues --- 0.34445 0.34868 0.34997 0.35243 0.35336 Eigenvalues --- 0.35367 0.35397 0.35450 0.35574 0.35833 Eigenvalues --- 0.35876 0.36037 0.36392 0.37021 0.40390 Eigenvalues --- 0.40604 0.40994 0.41370 0.42014 0.42502 Eigenvalues --- 0.43275 0.44427 0.44910 0.45776 0.46077 Eigenvalues --- 0.46600 0.46649 0.46863 0.47359 0.48841 Eigenvalues --- 0.49511 0.50944 0.51707 0.52456 0.52677 Eigenvalues --- 0.54075 0.54482 0.55018 0.56152 0.57302 Eigenvalues --- 0.60263 0.66294 1.26982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.23646411D-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= 8.16272665D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41229 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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-3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08993 -0.00000 0.00000 -0.00006 -0.00006 -3.09000 D80 0.05226 -0.00000 0.00000 -0.00006 -0.00006 0.05219 D81 0.06228 -0.00000 0.00000 -0.00007 -0.00007 0.06221 D82 -3.07872 -0.00000 0.00000 -0.00006 -0.00006 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.108132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199683 5.353760 7.722905 2 9 0 -0.353525 7.414107 1.484385 3 9 0 2.963309 10.151450 4.811896 4 8 0 2.740279 5.924218 5.048017 5 1 0 1.794835 5.733456 4.986843 6 7 0 5.151501 6.093410 1.618919 7 7 0 4.904628 8.153382 2.518817 8 7 0 4.749089 7.200259 3.462764 9 7 0 1.888318 7.724064 8.746887 10 7 0 -0.113423 9.155272 15.937383 11 6 0 5.144336 7.439329 1.434986 12 6 0 4.894514 5.982190 2.908580 13 6 0 4.423724 7.547767 4.821983 14 6 0 2.926512 7.315733 5.137600 15 6 0 2.019884 8.094268 4.129287 16 6 0 1.196833 7.390916 3.244516 17 6 0 0.432050 8.102547 2.332742 18 6 0 0.409435 9.498737 2.320016 19 6 0 1.253615 10.187263 3.171578 20 6 0 2.052426 9.486096 4.033087 21 6 0 2.575593 7.839578 6.472956 22 6 0 2.212811 7.118831 7.595199 23 6 0 1.762090 5.501671 9.342434 24 6 0 1.641636 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062484 6.428580 12.129247 27 6 0 0.707162 6.896656 13.383987 28 6 0 0.552434 8.273067 13.593222 29 6 0 0.757212 9.172980 12.538530 30 6 0 1.111768 8.694499 11.288485 31 6 0 0.185237 8.759839 14.886355 32 1 0 5.327070 7.908264 0.477484 33 1 0 4.806019 5.068105 3.477519 34 1 0 1.175387 6.308201 3.204910 35 1 0 -0.315156 9.996470 1.675674 36 1 0 2.591973 8.917315 6.599777 37 1 0 1.604537 4.619033 9.947619 38 1 0 1.182055 5.359789 11.989188 39 1 0 0.550226 6.202917 14.202491 40 1 0 0.637061 10.238038 12.704112 41 1 0 1.271648 9.382213 10.465768 42 1 0 4.678252 8.595890 4.964096 43 1 0 5.011950 6.930229 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820481 5.662831 5.608117 4.195394 4.768615 7 N 6.499011 5.409690 3.608214 4.006299 4.649517 8 N 5.296965 5.476896 3.703876 2.859480 3.633449 9 N 2.600736 7.606962 4.746784 4.200824 4.255489 10 N 9.342355 14.559480 11.585988 11.711602 11.630331 11 C 7.249725 5.498140 4.849329 4.596633 5.171542 12 C 5.552906 5.623223 4.973419 3.036656 3.740195 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.477999 17 C 6.303509 1.345655 4.092857 4.176812 3.809728 18 C 7.041096 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873011 2.392943 2.693300 22 C 1.769733 6.634404 4.184113 2.862422 2.982865 23 C 1.684113 8.359556 6.602207 4.424637 4.361877 24 C 2.559647 8.498661 6.067835 4.892954 4.870499 25 C 3.989778 9.719734 7.073191 6.352115 6.306128 26 C 4.675929 10.783758 8.427130 7.294738 7.213423 27 C 6.054419 11.957983 9.442702 8.635254 8.546818 28 C 6.759911 12.173024 9.297974 9.128214 9.058860 29 C 6.313272 11.248177 8.094759 8.402071 8.362712 30 C 5.005742 9.995342 6.891815 7.019256 6.996074 31 C 8.183787 13.480136 10.542721 10.552814 10.476170 32 H 8.294708 5.790268 5.422765 5.614062 6.127054 33 H 4.989779 6.008095 5.569249 2.732521 3.433363 34 H 4.729950 2.553587 4.533171 2.448137 1.972139 35 H 8.027963 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125392 7.670042 5.196106 5.087971 38 H 4.385975 10.813377 8.811720 7.136281 7.039032 39 H 6.739940 12.807574 10.468865 9.416921 9.311155 40 H 7.149152 11.611982 8.228365 9.035948 9.010434 41 H 4.961147 9.337016 5.951446 6.592923 6.603466 42 H 4.926027 6.230873 2.320337 3.301608 4.063021 43 H 3.913077 6.722327 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933347 6.031612 0.000000 10 N 15.559976 14.361147 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793907 14.314245 13 C 3.592274 2.429529 1.440174 4.675920 12.112881 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484686 3.304369 2.948231 4.634284 12.046073 16 C 4.468276 3.854314 3.564058 5.555648 12.881716 17 C 5.178744 4.476735 4.552790 6.588264 13.656209 18 C 5.880049 4.696409 5.041971 6.829438 13.631729 19 C 5.862073 4.229972 4.607095 6.128154 12.880202 20 C 5.190644 3.493450 3.580825 5.035036 12.104240 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455232 7.966735 6.810131 2.304266 7.769151 24 C 8.866283 8.018657 7.000690 1.337840 6.855097 25 C 10.289014 9.327625 8.364668 2.436104 5.384585 26 C 11.282704 10.492730 9.449576 3.714922 4.829027 27 C 12.602150 11.715375 10.717277 4.856175 3.506357 28 C 13.011005 11.899511 11.017669 5.056971 2.591668 29 C 12.166816 10.891983 10.109215 4.213705 3.508636 30 C 10.797482 9.570040 8.758126 2.829222 4.829665 31 C 14.415217 13.251280 12.399978 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582806 14.005501 34 H 4.286139 4.216949 3.692372 5.764239 13.110405 35 H 6.717249 5.599465 6.054673 7.747334 14.287920 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171804 8.863934 7.655344 3.341183 7.707537 38 H 11.128216 10.552235 9.423958 4.074448 5.627806 39 H 13.398880 12.620355 11.574406 5.819621 3.488078 40 H 12.666475 11.238245 10.561221 4.852354 3.491369 41 H 10.204716 8.823979 8.117610 2.466636 5.648761 42 H 4.204352 2.495285 2.051049 4.780515 11.986914 43 H 3.977836 3.228979 2.076944 4.571167 11.834273 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770212 2.560652 1.563582 0.000000 16 C 4.342755 3.971172 3.595251 2.565387 1.398191 17 C 4.842670 4.974041 4.736830 3.835185 2.397678 18 C 5.238675 5.729611 5.116702 4.363480 2.799917 19 C 5.069970 5.568478 4.443013 3.861284 2.425902 20 C 4.527613 4.649659 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829698 5.517960 3.572513 2.566697 3.605724 23 C 8.815999 7.171991 5.630744 4.725180 5.827943 24 C 9.020058 7.602982 5.681668 4.787967 5.746607 25 C 10.384107 9.028337 7.001463 6.157608 7.021807 26 C 11.491316 9.995220 8.120752 7.290046 8.227424 27 C 12.757807 11.318318 9.356532 8.550090 9.423747 28 C 13.023186 11.758544 9.614966 8.834607 9.578698 29 C 12.064040 10.956018 8.696535 7.932779 8.571658 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397073 13.166613 10.987514 10.229284 10.932677 32 H 1.081713 3.131628 4.452041 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367528 4.164734 34 H 4.490505 3.745131 3.834468 2.795864 2.181212 35 H 6.033486 6.691425 6.192931 5.447907 3.884713 36 H 5.947610 5.248008 2.896812 2.194298 2.666086 37 H 9.641015 7.888613 6.541976 5.670634 6.789902 38 H 11.463653 9.829913 8.164833 7.335742 8.364054 39 H 13.625114 12.102643 10.237506 9.437019 10.354059 40 H 12.455580 11.497416 9.149006 8.428140 8.946260 41 H 10.016363 9.044137 6.719604 5.949646 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476012 5.642009 6.061656 5.468433 4.279989 23 C 6.408850 7.594034 8.192714 7.764843 6.644479 24 C 6.519512 7.596139 7.962529 7.366982 6.288564 25 C 7.823648 8.809536 9.055685 8.400700 7.402340 26 C 8.937706 9.958470 10.299192 9.716176 8.710694 27 C 10.163314 11.120247 11.369738 10.743371 9.795625 28 C 10.406208 11.262415 11.340542 10.619156 9.752825 29 C 9.473527 10.266921 10.229618 9.434775 8.609191 30 C 8.149356 9.000987 9.031806 8.254251 7.358822 31 C 11.765614 12.573231 12.590040 11.849682 11.036632 32 H 4.998298 5.238411 5.487045 5.389343 5.084797 33 H 4.298368 5.445177 6.348248 6.238505 5.235414 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683751 37 H 7.265063 8.455528 9.133461 8.777418 7.672717 38 H 8.977471 10.066389 10.546124 10.052855 9.004638 39 H 11.041134 12.021377 12.331888 11.749503 10.791322 40 H 9.894615 10.590924 10.412868 9.552587 8.817899 41 H 7.491151 8.275783 8.192085 7.338504 6.480724 42 H 4.065612 5.019725 5.101871 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853330 10.012247 11.356744 33 H 4.650645 5.280671 6.621986 7.226286 8.671588 34 H 3.871152 4.583449 6.218031 6.559856 7.927876 35 H 6.001877 7.050688 9.126740 8.863396 9.893398 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206458 4.843948 2.713279 2.746495 2.167053 39 H 8.156376 6.874546 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474656 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103117 5.912489 7.107368 43 H 2.774750 3.498386 5.227473 5.401939 6.716470 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495589 13.745717 13.962551 12.959627 11.630334 33 H 9.524565 10.875768 11.432070 10.739867 9.370667 34 H 8.925864 10.206818 10.590836 9.772323 8.428681 35 H 11.131259 12.154776 12.072729 10.946677 9.804967 36 H 6.253653 7.325373 7.313210 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313267 9.463167 9.570184 8.548663 7.261366 43 H 7.728356 8.978145 9.333063 8.520562 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850761 4.163917 0.000000 34 H 11.976940 5.218767 3.846251 0.000000 35 H 13.277866 6.134410 7.332248 4.261878 0.000000 36 H 8.630443 6.780960 5.428343 4.509914 5.819173 37 H 6.599378 10.693912 7.232797 6.964308 10.051225 38 H 4.576850 12.497809 9.255631 8.835332 11.406535 39 H 2.671842 14.632233 11.594161 11.015838 13.117205 40 H 2.674210 13.300919 11.368308 10.294088 11.072105 41 H 4.594478 10.880477 8.940857 7.885358 8.953268 42 H 10.893360 4.585137 3.830339 4.538538 6.140804 43 H 10.707477 5.131678 2.760713 4.516373 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609812 2.212513 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544378 6.333046 4.960388 4.305216 0.000000 41 H 4.111602 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078038 8.488090 10.397830 8.884578 43 H 3.317051 6.056970 7.692597 9.801951 9.050143 41 42 43 41 H 0.000000 42 H 6.518562 0.000000 43 H 6.678996 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963336007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000063 -0.000036 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2316 1647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3174 3052. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 0.000000126 0.000000301 2 9 -0.000001438 -0.000001357 0.000000707 3 9 -0.000001195 -0.000000097 -0.000000589 4 8 -0.000000037 -0.000000149 0.000000079 5 1 -0.000000113 -0.000000348 0.000000376 6 7 -0.000001084 0.000000018 -0.000000665 7 7 -0.000001402 0.000000012 -0.000000859 8 7 -0.000000806 0.000000152 -0.000000645 9 7 0.000000468 0.000000186 0.000000015 10 7 0.000002115 0.000000666 0.000000378 11 6 -0.000001432 0.000000026 -0.000000805 12 6 -0.000000726 0.000000167 -0.000000473 13 6 -0.000000583 0.000000229 -0.000000583 14 6 -0.000000466 0.000000093 -0.000000259 15 6 -0.000000821 -0.000000578 0.000000059 16 6 -0.000000982 -0.000000690 0.000000257 17 6 -0.000001384 -0.000001003 0.000000419 18 6 -0.000001696 -0.000001106 0.000000211 19 6 -0.000001711 -0.000000749 -0.000000129 20 6 -0.000001277 -0.000000355 -0.000000219 21 6 -0.000000172 -0.000000013 -0.000000197 22 6 0.000000342 0.000000136 0.000000132 23 6 0.000001210 0.000000234 0.000000374 24 6 0.000000884 0.000000242 0.000000302 25 6 0.000001231 0.000000376 0.000000269 26 6 0.000001732 0.000000447 0.000000429 27 6 0.000001958 0.000000556 0.000000503 28 6 0.000001687 0.000000479 0.000000304 29 6 0.000001148 0.000000436 0.000000175 30 6 0.000000950 0.000000299 0.000000099 31 6 0.000001860 0.000000655 0.000000490 32 1 -0.000001840 -0.000000112 -0.000000930 33 1 -0.000000329 0.000000165 -0.000000368 34 1 -0.000000715 -0.000000752 0.000000451 35 1 -0.000002042 -0.000001332 0.000000364 36 1 -0.000000421 0.000000080 -0.000000293 37 1 0.000001575 0.000000276 0.000000582 38 1 0.000001964 0.000000434 0.000000551 39 1 0.000002346 0.000000601 0.000000643 40 1 0.000000936 0.000000429 0.000000062 41 1 0.000000532 0.000000272 -0.000000008 42 1 -0.000000759 0.000000358 -0.000000824 43 1 -0.000000214 0.000000492 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000021 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 72 DE= -8.64D-12 DEPred=-8.11D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00257 0.00396 0.00447 0.00648 Eigenvalues --- 0.01168 0.01514 0.01542 0.01711 0.01798 Eigenvalues --- 0.01815 0.01844 0.01938 0.02070 0.02075 Eigenvalues --- 0.02077 0.02117 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02197 0.02211 0.02217 0.02265 Eigenvalues --- 0.02357 0.02439 0.02462 0.02507 0.02527 Eigenvalues --- 0.02653 0.04250 0.04524 0.04973 0.05506 Eigenvalues --- 0.05663 0.06350 0.06617 0.07106 0.07428 Eigenvalues --- 0.07659 0.08441 0.09366 0.11625 0.12682 Eigenvalues --- 0.15031 0.15687 0.15815 0.15934 0.15980 Eigenvalues --- 0.15999 0.16007 0.16009 0.16051 0.16155 Eigenvalues --- 0.16212 0.16394 0.18813 0.21115 0.22044 Eigenvalues --- 0.22685 0.23007 0.23152 0.23693 0.23788 Eigenvalues --- 0.23855 0.24248 0.24656 0.24795 0.24996 Eigenvalues --- 0.25077 0.25310 0.25846 0.26049 0.26395 Eigenvalues --- 0.27676 0.28744 0.32195 0.33453 0.34344 Eigenvalues --- 0.34440 0.34868 0.34998 0.35241 0.35337 Eigenvalues --- 0.35367 0.35397 0.35450 0.35573 0.35833 Eigenvalues --- 0.35877 0.36033 0.36459 0.37032 0.40391 Eigenvalues --- 0.40644 0.41031 0.41402 0.42022 0.42501 Eigenvalues --- 0.43267 0.44475 0.44920 0.45771 0.46083 Eigenvalues --- 0.46612 0.46651 0.46878 0.47378 0.48858 Eigenvalues --- 0.49520 0.50918 0.51734 0.52459 0.52647 Eigenvalues --- 0.54067 0.54463 0.55032 0.56133 0.57264 Eigenvalues --- 0.60234 0.66253 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.45085652D-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= 7.54879479D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 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A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 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D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02085 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22987 0.00000 0.00000 0.00001 0.00001 2.22988 D50 -0.90141 -0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10823 0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02806 0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05817 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11566 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 -0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.09000 0.00000 0.00000 0.00004 0.00004 -3.08995 D80 0.05219 0.00000 0.00000 0.00004 0.00004 0.05224 D81 0.06221 0.00000 0.00000 0.00005 0.00005 0.06226 D82 -3.07878 0.00000 0.00000 0.00004 0.00004 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.874536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199661 5.353762 7.722901 2 9 0 -0.353510 7.414129 1.484359 3 9 0 2.963313 10.151451 4.811899 4 8 0 2.740258 5.924220 5.048014 5 1 0 1.794813 5.733464 4.986839 6 7 0 5.151504 6.093397 1.618931 7 7 0 4.904633 8.153370 2.518826 8 7 0 4.749087 7.200248 3.462773 9 7 0 1.888307 7.724066 8.746886 10 7 0 -0.113403 9.155264 15.937394 11 6 0 5.144344 7.439316 1.434997 12 6 0 4.894510 5.982179 2.908591 13 6 0 4.423715 7.547758 4.821990 14 6 0 2.926500 7.315734 5.137598 15 6 0 2.019883 8.094275 4.129280 16 6 0 1.196835 7.390927 3.244502 17 6 0 0.432062 8.102564 2.332723 18 6 0 0.409453 9.498753 2.320000 19 6 0 1.253630 10.187274 3.171569 20 6 0 2.052433 9.486102 4.033083 21 6 0 2.575578 7.839580 6.472953 22 6 0 2.212795 7.118833 7.595196 23 6 0 1.762075 5.501672 9.342431 24 6 0 1.641628 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067517 26 6 0 1.062537 6.428582 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552444 8.273063 13.593228 29 6 0 0.757168 9.172975 12.538523 30 6 0 1.111719 8.694495 11.288477 31 6 0 0.185253 8.759833 14.886363 32 1 0 5.327086 7.908249 0.477496 33 1 0 4.806009 5.068094 3.477530 34 1 0 1.175384 6.308213 3.204894 35 1 0 -0.315131 9.996491 1.675653 36 1 0 2.591962 8.917317 6.599775 37 1 0 1.604518 4.619036 9.947616 38 1 0 1.182149 5.359795 11.989209 39 1 0 0.550328 6.202918 14.202516 40 1 0 0.636980 10.238029 12.704098 41 1 0 1.271558 9.382208 10.465750 42 1 0 4.678250 8.595879 4.964105 43 1 0 5.011933 6.930215 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239691 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662828 5.608121 4.195395 4.768620 7 N 6.499006 5.409682 3.608217 4.006297 4.649517 8 N 5.296959 5.476893 3.703879 2.859481 3.633451 9 N 2.600736 7.606977 4.746784 4.200824 4.255489 10 N 9.342354 14.559513 11.585992 11.711602 11.630333 11 C 7.249719 5.498133 4.849334 4.596633 5.171544 12 C 5.552901 5.623222 4.973423 3.036658 3.740200 13 C 4.263252 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632859 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634414 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424636 4.361878 24 C 2.559647 8.498681 6.067835 4.892953 4.870500 25 C 3.989777 9.719758 7.073191 6.352114 6.306130 26 C 4.675927 10.783803 8.427128 7.294737 7.213432 27 C 6.054418 11.958029 9.442702 8.635253 8.546826 28 C 6.759910 12.173053 9.297977 9.128213 9.058862 29 C 6.313271 11.248186 8.094765 8.402070 8.362708 30 C 5.005742 9.995347 6.891820 7.019255 6.996068 31 C 8.183786 13.480166 10.542725 10.552813 10.476172 32 H 8.294703 5.790258 5.422769 5.614061 6.127056 33 H 4.989773 6.008098 5.569253 2.732526 3.433370 34 H 4.729958 2.553587 4.533170 2.448136 1.972145 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125412 7.670042 5.196106 5.087974 38 H 4.385972 10.813437 8.811714 7.136279 7.039047 39 H 6.739939 12.807633 10.468863 9.416919 9.311167 40 H 7.149151 11.611978 8.228374 9.035948 9.010426 41 H 4.961147 9.337000 5.951454 6.592923 6.603453 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933343 6.031608 0.000000 10 N 15.559970 14.361143 13.530782 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429530 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304366 2.948231 4.634291 12.046085 16 C 4.468275 3.854308 3.564056 5.555659 12.881735 17 C 5.178743 4.476729 4.552789 6.588277 13.656235 18 C 5.880051 4.696406 5.041971 6.829450 13.631757 19 C 5.862077 4.229972 4.607097 6.128162 12.880222 20 C 5.190648 3.493450 3.580827 5.035042 12.104252 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838304 4.849364 1.340891 8.896657 23 C 8.455225 7.966728 6.810123 2.304266 7.769149 24 C 8.866277 8.018651 7.000683 1.337840 6.855097 25 C 10.289008 9.327619 8.364660 2.436105 5.384585 26 C 11.282687 10.492714 9.449557 3.714920 4.829027 27 C 12.602135 11.715361 10.717260 4.856175 3.506357 28 C 13.010999 11.899507 11.017661 5.056972 2.591668 29 C 12.166819 10.891988 10.109219 4.213707 3.508636 30 C 10.797486 9.570046 8.758131 2.829224 4.829665 31 C 14.415210 13.251276 12.399972 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582802 14.005491 34 H 4.286135 4.216941 3.692367 5.764249 13.110424 35 H 6.717251 5.599462 6.054673 7.747347 14.287953 36 H 6.271730 4.752495 4.176398 2.555202 9.724543 37 H 9.171797 8.863927 7.655336 3.341183 7.707532 38 H 11.128191 10.552209 9.423929 4.074445 5.627806 39 H 13.398859 12.620335 11.574382 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823995 8.117626 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986906 43 H 3.977835 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770214 2.560652 1.563581 0.000000 16 C 4.342750 3.971173 3.595250 2.565387 1.398191 17 C 4.842666 4.974042 4.736829 3.835185 2.397678 18 C 5.238674 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171983 5.630735 4.725180 5.827950 24 C 9.020052 7.602976 5.681659 4.787967 5.746614 25 C 10.384102 9.028330 7.001454 6.157608 7.021816 26 C 11.491301 9.995201 8.120731 7.290044 8.227438 27 C 12.757793 11.318301 9.356513 8.550089 9.423761 28 C 13.023182 11.758536 9.614958 8.834608 9.578708 29 C 12.064045 10.956021 8.696538 7.932782 8.571664 30 C 10.720476 9.585857 7.355254 6.559552 7.241486 31 C 14.397069 13.166606 10.987506 10.229285 10.932688 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367531 4.164738 34 H 4.490498 3.745129 3.834466 2.795863 2.181212 35 H 6.033484 6.691427 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541967 5.670634 6.789908 38 H 11.463629 9.829884 8.164800 7.335737 8.364070 39 H 13.625094 12.102619 10.237479 9.437017 10.354077 40 H 12.455592 11.497426 9.149019 8.428145 8.946262 41 H 10.016377 9.044150 6.719623 5.949651 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261262 2.989596 22 C 4.476020 5.642017 6.061663 5.468438 4.279992 23 C 6.408863 7.594049 8.192728 7.764852 6.644484 24 C 6.519525 7.596155 7.962544 7.366993 6.288570 25 C 7.823664 8.809556 9.055704 8.400714 7.402348 26 C 8.937733 9.958507 10.299227 9.716199 8.710707 27 C 10.163341 11.120284 11.369774 10.743396 9.795639 28 C 10.406226 11.262439 11.340566 10.619174 9.752836 29 C 9.473533 10.266929 10.229627 9.434782 8.609197 30 C 8.149360 9.000991 9.031810 8.254255 7.358826 31 C 11.765633 12.573257 12.590066 11.849701 11.036644 32 H 4.998292 5.238404 5.487042 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455544 9.133475 8.777427 7.672722 38 H 8.977507 10.066436 10.546168 10.052883 9.004652 39 H 11.041169 12.021423 12.331933 11.749533 10.791338 40 H 9.894614 10.590921 10.412867 9.552589 8.817903 41 H 7.491142 8.275770 8.192073 7.338497 6.480723 42 H 4.065611 5.019725 5.101872 4.180161 2.924760 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597046 7.809203 9.853324 10.012243 11.356740 33 H 4.650647 5.280669 6.621978 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559870 7.927891 35 H 6.001879 7.050696 9.126755 8.863413 9.893420 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843944 2.713278 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103108 5.912480 7.107359 43 H 2.774749 3.498378 5.227458 5.401925 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745705 13.962547 12.959632 11.630340 33 H 9.524545 10.875749 11.432060 10.739868 9.370670 34 H 8.925892 10.206846 10.590853 9.772328 8.428684 35 H 11.131300 12.154820 12.072758 10.946687 9.804972 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885788 4.219176 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313243 9.463145 9.570175 8.548669 7.261373 43 H 7.728322 8.978113 9.333047 8.520564 7.195147 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976958 5.218759 3.846252 0.000000 35 H 13.277898 6.134406 7.332252 4.261878 0.000000 36 H 8.630445 6.780961 5.428346 4.509915 5.819174 37 H 6.599374 10.693906 7.232788 6.964322 10.051242 38 H 4.576851 12.497787 9.255600 8.835369 11.406588 39 H 2.671842 14.632216 11.594135 11.015873 13.117260 40 H 2.674210 13.300931 11.368315 10.294086 11.072103 41 H 4.594478 10.880491 8.940869 7.885349 8.953253 42 H 10.893352 4.585137 3.830339 4.538536 6.140805 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212514 0.000000 39 H 8.326937 4.660919 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078029 8.488054 10.397800 8.884594 43 H 3.317052 6.056955 7.692547 9.801909 9.050158 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679019 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961044706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000044 0.000025 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000804 0.000000129 0.000000294 2 9 -0.000001455 -0.000001366 0.000000710 3 9 -0.000001234 -0.000000110 -0.000000586 4 8 -0.000000092 -0.000000073 0.000000032 5 1 -0.000000092 -0.000000355 0.000000343 6 7 -0.000001076 0.000000026 -0.000000601 7 7 -0.000001322 0.000000121 -0.000000834 8 7 -0.000000854 0.000000147 -0.000000663 9 7 0.000000472 0.000000184 0.000000095 10 7 0.000002096 0.000000679 0.000000407 11 6 -0.000001494 -0.000000068 -0.000000796 12 6 -0.000000709 0.000000104 -0.000000552 13 6 -0.000000588 0.000000293 -0.000000610 14 6 -0.000000406 -0.000000146 -0.000000123 15 6 -0.000000896 -0.000000354 -0.000000036 16 6 -0.000000958 -0.000000765 0.000000296 17 6 -0.000001375 -0.000001036 0.000000410 18 6 -0.000001727 -0.000001061 0.000000232 19 6 -0.000001673 -0.000000768 -0.000000111 20 6 -0.000001211 -0.000000407 -0.000000207 21 6 -0.000000176 0.000000079 -0.000000179 22 6 0.000000279 0.000000067 0.000000040 23 6 0.000001183 0.000000243 0.000000399 24 6 0.000000985 0.000000265 0.000000266 25 6 0.000001198 0.000000351 0.000000271 26 6 0.000001718 0.000000465 0.000000445 27 6 0.000001950 0.000000498 0.000000477 28 6 0.000001678 0.000000521 0.000000323 29 6 0.000001169 0.000000437 0.000000155 30 6 0.000000932 0.000000312 0.000000135 31 6 0.000001895 0.000000625 0.000000433 32 1 -0.000001849 -0.000000103 -0.000000908 33 1 -0.000000327 0.000000179 -0.000000382 34 1 -0.000000707 -0.000000763 0.000000445 35 1 -0.000002033 -0.000001322 0.000000349 36 1 -0.000000410 0.000000067 -0.000000291 37 1 0.000001554 0.000000278 0.000000544 38 1 0.000001928 0.000000467 0.000000592 39 1 0.000002341 0.000000604 0.000000645 40 1 0.000000944 0.000000422 0.000000064 41 1 0.000000541 0.000000273 0.000000003 42 1 -0.000000782 0.000000360 -0.000000835 43 1 -0.000000222 0.000000501 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000014 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 73 DE= 2.68D-11 DEPred=-3.87D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00261 0.00386 0.00447 0.00631 Eigenvalues --- 0.01165 0.01511 0.01546 0.01711 0.01799 Eigenvalues --- 0.01832 0.01843 0.01922 0.02066 0.02075 Eigenvalues --- 0.02076 0.02120 0.02138 0.02143 0.02180 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02262 Eigenvalues --- 0.02363 0.02440 0.02463 0.02506 0.02526 Eigenvalues --- 0.02646 0.04247 0.04509 0.04977 0.05504 Eigenvalues --- 0.05659 0.06313 0.06614 0.07131 0.07426 Eigenvalues --- 0.07656 0.08442 0.09363 0.11662 0.12689 Eigenvalues --- 0.15072 0.15676 0.15823 0.15938 0.15978 Eigenvalues --- 0.15999 0.16007 0.16011 0.16050 0.16152 Eigenvalues --- 0.16213 0.16390 0.18842 0.21103 0.22045 Eigenvalues --- 0.22690 0.23012 0.23163 0.23698 0.23766 Eigenvalues --- 0.23855 0.24248 0.24668 0.24810 0.24993 Eigenvalues --- 0.25076 0.25323 0.25848 0.26032 0.26394 Eigenvalues --- 0.27699 0.28746 0.32214 0.33466 0.34338 Eigenvalues --- 0.34448 0.34865 0.34998 0.35243 0.35337 Eigenvalues --- 0.35368 0.35398 0.35450 0.35575 0.35833 Eigenvalues --- 0.35877 0.36036 0.36412 0.37024 0.40407 Eigenvalues --- 0.40607 0.41075 0.41370 0.42038 0.42503 Eigenvalues --- 0.43278 0.44489 0.44908 0.45772 0.46061 Eigenvalues --- 0.46610 0.46651 0.46867 0.47384 0.48848 Eigenvalues --- 0.49517 0.50942 0.51733 0.52462 0.52627 Eigenvalues --- 0.54073 0.54471 0.55032 0.56126 0.57295 Eigenvalues --- 0.60257 0.66283 1.26993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.84994014D-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= 7.94558211D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02085 D45 0.09630 0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10824 -0.00000 0.00000 0.00000 0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02806 D58 0.07395 0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00003 -0.00003 -3.08999 D80 0.05224 -0.00000 0.00000 -0.00003 -0.00003 0.05220 D81 0.06226 -0.00000 0.00000 -0.00004 -0.00004 0.06222 D82 -3.07874 -0.00000 0.00000 -0.00003 -0.00003 -3.07877 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-2.347781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199678 5.353760 7.722904 2 9 0 -0.353522 7.414112 1.484379 3 9 0 2.963310 10.151450 4.811897 4 8 0 2.740274 5.924219 5.048016 5 1 0 1.794830 5.733459 4.986842 6 7 0 5.151502 6.093406 1.618922 7 7 0 4.904628 8.153379 2.518818 8 7 0 4.749089 7.200257 3.462766 9 7 0 1.888316 7.724065 8.746887 10 7 0 -0.113419 9.155270 15.937386 11 6 0 5.144337 7.439325 1.434989 12 6 0 4.894514 5.982187 2.908583 13 6 0 4.423722 7.547766 4.821985 14 6 0 2.926510 7.315734 5.137599 15 6 0 2.019884 8.094270 4.129285 16 6 0 1.196833 7.390919 3.244513 17 6 0 0.432053 8.102551 2.332738 18 6 0 0.409439 9.498741 2.320013 19 6 0 1.253618 10.187266 3.171576 20 6 0 2.052428 9.486097 4.033087 21 6 0 2.575590 7.839579 6.472955 22 6 0 2.212808 7.118831 7.595198 23 6 0 1.762087 5.501671 9.342433 24 6 0 1.641635 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062496 6.428581 12.129250 27 6 0 0.707175 6.896656 13.383991 28 6 0 0.552436 8.273066 13.593223 29 6 0 0.757202 9.172979 12.538528 30 6 0 1.111757 8.694498 11.288483 31 6 0 0.185240 8.759838 14.886356 32 1 0 5.327073 7.908260 0.477486 33 1 0 4.806017 5.068103 3.477522 34 1 0 1.175386 6.308204 3.204906 35 1 0 -0.315152 9.996475 1.675670 36 1 0 2.591971 8.917316 6.599777 37 1 0 1.604533 4.619034 9.947618 38 1 0 1.182076 5.359790 11.989193 39 1 0 0.550249 6.202917 14.202496 40 1 0 0.637043 10.238036 12.704108 41 1 0 1.271627 9.382212 10.465764 42 1 0 4.678252 8.595888 4.964097 43 1 0 5.011946 6.930226 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048622 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439286 4.573249 0.966435 0.000000 6 N 6.820479 5.662831 5.608119 4.195394 4.768616 7 N 6.499010 5.409688 3.608215 4.006298 4.649516 8 N 5.296964 5.476895 3.703877 2.859480 3.633449 9 N 2.600736 7.606965 4.746784 4.200824 4.255489 10 N 9.342355 14.559487 11.585989 11.711603 11.630331 11 C 7.249723 5.498139 4.849331 4.596633 5.171542 12 C 5.552905 5.623223 4.973420 3.036656 3.740196 13 C 4.263257 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021126 2.345679 3.632860 2.790348 2.478000 17 C 6.303511 1.345655 4.092857 4.176811 3.809728 18 C 7.041098 2.371933 3.627365 5.064781 4.817534 19 C 6.706146 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634406 4.184113 2.862422 2.982865 23 C 1.684113 8.359560 6.602207 4.424637 4.361877 24 C 2.559647 8.498665 6.067835 4.892954 4.870499 25 C 3.989777 9.719739 7.073191 6.352115 6.306128 26 C 4.675928 10.783768 8.427129 7.294738 7.213425 27 C 6.054419 11.957993 9.442702 8.635254 8.546820 28 C 6.759911 12.173030 9.297975 9.128214 9.058860 29 C 6.313272 11.248178 8.094761 8.402071 8.362711 30 C 5.005742 9.995343 6.891816 7.019255 6.996072 31 C 8.183787 13.480142 10.542722 10.552814 10.476170 32 H 8.294706 5.790265 5.422766 5.614061 6.127054 33 H 4.989777 6.008097 5.569250 2.732522 3.433365 34 H 4.729952 2.553587 4.533170 2.448137 1.972141 35 H 8.027964 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125396 7.670042 5.196106 5.087972 38 H 4.385974 10.813390 8.811719 7.136281 7.039035 39 H 6.739940 12.807587 10.468865 9.416920 9.311157 40 H 7.149152 11.611980 8.228367 9.035948 9.010432 41 H 4.961147 9.337012 5.951448 6.592923 6.603463 42 H 4.926026 6.230873 2.320338 3.301608 4.063021 43 H 3.913074 6.722327 3.879937 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559974 14.361147 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521211 12 C 1.319711 2.205922 1.346091 6.793906 14.314243 13 C 3.592274 2.429530 1.440174 4.675919 12.112880 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484686 3.304368 2.948232 4.634286 12.046076 16 C 4.468276 3.854312 3.564058 5.555650 12.881720 17 C 5.178745 4.476733 4.552790 6.588267 13.656214 18 C 5.880051 4.696409 5.041972 6.829441 13.631735 19 C 5.862075 4.229972 4.607096 6.128155 12.880206 20 C 5.190646 3.493450 3.580826 5.035038 12.104242 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455229 7.966733 6.810129 2.304266 7.769151 24 C 8.866281 8.018656 7.000688 1.337840 6.855097 25 C 10.289012 9.327624 8.364666 2.436104 5.384586 26 C 11.282699 10.492726 9.449571 3.714921 4.829028 27 C 12.602146 11.715372 10.717273 4.856175 3.506357 28 C 13.011004 11.899511 11.017667 5.056971 2.591668 29 C 12.166817 10.891984 10.109216 4.213706 3.508636 30 C 10.797482 9.570042 8.758127 2.829222 4.829665 31 C 14.415215 13.251280 12.399977 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582804 14.005498 34 H 4.286138 4.216946 3.692371 5.764241 13.110409 35 H 6.717251 5.599465 6.054674 7.747336 14.287926 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171802 8.863932 7.655342 3.341183 7.707536 38 H 11.128210 10.552229 9.423951 4.074447 5.627806 39 H 13.398875 12.620351 11.574401 5.819621 3.488078 40 H 12.666478 11.238248 10.561224 4.852354 3.491369 41 H 10.204719 8.823983 8.117614 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986913 43 H 3.977836 3.228980 2.076943 4.571165 11.834270 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342754 3.971173 3.595251 2.565387 1.398191 17 C 4.842670 4.974043 4.736830 3.835185 2.397678 18 C 5.238676 5.729613 5.116702 4.363480 2.799917 19 C 5.069971 5.568480 4.443014 3.861284 2.425902 20 C 4.527615 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572512 2.566697 3.605725 23 C 8.815997 7.171989 5.630742 4.725180 5.827945 24 C 9.020056 7.602981 5.681666 4.787967 5.746608 25 C 10.384106 9.028335 7.001461 6.157608 7.021809 26 C 11.491312 9.995215 8.120748 7.290046 8.227427 27 C 12.757804 11.318314 9.356528 8.550090 9.423750 28 C 13.023185 11.758542 9.614965 8.834607 9.578700 29 C 12.064042 10.956019 8.696536 7.932780 8.571659 30 C 10.720472 9.585855 7.355250 6.559549 7.241483 31 C 14.397072 13.166612 10.987512 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367529 4.164736 34 H 4.490503 3.745131 3.834468 2.795863 2.181212 35 H 6.033487 6.691427 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641013 7.888611 6.541974 5.670634 6.789903 38 H 11.463647 9.829906 8.164826 7.335741 8.364057 39 H 13.625109 12.102637 10.237500 9.437019 10.354063 40 H 12.455583 11.497419 9.149009 8.428141 8.946260 41 H 10.016366 9.044140 6.719608 5.949647 6.509197 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669615 4.969100 4.261261 2.989595 22 C 4.476014 5.642010 6.061657 5.468434 4.279990 23 C 6.408853 7.594037 8.192717 7.764845 6.644480 24 C 6.519514 7.596142 7.962532 7.366984 6.288565 25 C 7.823651 8.809540 9.055688 8.400703 7.402342 26 C 8.937712 9.958478 10.299199 9.716180 8.710697 27 C 10.163320 11.120255 11.369745 10.743376 9.795628 28 C 10.406211 11.262420 11.340547 10.619159 9.752827 29 C 9.473528 10.266922 10.229619 9.434776 8.609192 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765618 12.573237 12.590045 11.849686 11.036635 32 H 4.998296 5.238409 5.487045 5.389344 5.084798 33 H 4.298370 5.445179 6.348251 6.238508 5.235416 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941331 4.851465 4.839203 3.893138 2.683751 37 H 7.265066 8.455531 9.133464 8.777420 7.672718 38 H 8.977479 10.066399 10.546133 10.052861 9.004641 39 H 11.041142 12.021387 12.331897 11.749509 10.791325 40 H 9.894614 10.590923 10.412867 9.552587 8.817899 41 H 7.491148 8.275779 8.192082 7.338502 6.480724 42 H 4.065612 5.019726 5.101872 4.180160 2.924758 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809204 9.853328 10.012246 11.356743 33 H 4.650646 5.280670 6.621984 7.226284 8.671585 34 H 3.871153 4.583451 6.218034 6.559859 7.927879 35 H 6.001877 7.050689 9.126743 8.863399 9.893402 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206457 4.843947 2.713279 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774750 3.498384 5.227469 5.401936 6.716467 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495586 13.745714 13.962550 12.959628 11.630336 33 H 9.524560 10.875763 11.432067 10.739867 9.370668 34 H 8.925870 10.206824 10.590840 9.772324 8.428681 35 H 11.131267 12.154785 12.072734 10.946678 9.804967 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885790 4.219178 5.267760 5.307466 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313262 9.463163 9.570182 8.548665 7.261368 43 H 7.728348 8.978138 9.333059 8.520563 7.195143 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850758 4.163917 0.000000 34 H 11.976943 5.218765 3.846252 0.000000 35 H 13.277872 6.134410 7.332250 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819173 37 H 6.599377 10.693910 7.232794 6.964311 10.051228 38 H 4.576851 12.497803 9.255624 8.835340 11.406546 39 H 2.671842 14.632229 11.594155 11.015846 13.117216 40 H 2.674210 13.300922 11.368309 10.294087 11.072103 41 H 4.594478 10.880481 8.940860 7.885356 8.953264 42 H 10.893359 4.585137 3.830339 4.538538 6.140805 43 H 10.707474 5.131678 2.760712 4.516373 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212514 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078036 8.488082 10.397823 8.884582 43 H 3.317051 6.056966 7.692586 9.801941 9.050147 41 42 43 41 H 0.000000 42 H 6.518568 0.000000 43 H 6.679001 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962730628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000034 -0.000019 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1238 282. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 0.000000121 0.000000307 2 9 -0.000001448 -0.000001363 0.000000709 3 9 -0.000001205 -0.000000098 -0.000000586 4 8 -0.000000083 -0.000000134 0.000000086 5 1 -0.000000079 -0.000000349 0.000000368 6 7 -0.000001083 -0.000000018 -0.000000654 7 7 -0.000001374 0.000000020 -0.000000831 8 7 -0.000000831 0.000000156 -0.000000665 9 7 0.000000473 0.000000174 0.000000033 10 7 0.000002106 0.000000674 0.000000402 11 6 -0.000001451 0.000000038 -0.000000800 12 6 -0.000000719 0.000000162 -0.000000472 13 6 -0.000000557 0.000000249 -0.000000598 14 6 -0.000000451 0.000000005 -0.000000219 15 6 -0.000000858 -0.000000489 0.000000012 16 6 -0.000000969 -0.000000710 0.000000275 17 6 -0.000001383 -0.000001045 0.000000417 18 6 -0.000001728 -0.000001106 0.000000198 19 6 -0.000001668 -0.000000686 -0.000000099 20 6 -0.000001264 -0.000000411 -0.000000216 21 6 -0.000000185 0.000000013 -0.000000139 22 6 0.000000327 0.000000141 0.000000073 23 6 0.000001186 0.000000234 0.000000385 24 6 0.000000919 0.000000258 0.000000251 25 6 0.000001227 0.000000352 0.000000278 26 6 0.000001729 0.000000447 0.000000459 27 6 0.000001956 0.000000572 0.000000507 28 6 0.000001676 0.000000510 0.000000331 29 6 0.000001140 0.000000414 0.000000199 30 6 0.000000931 0.000000339 0.000000134 31 6 0.000001898 0.000000611 0.000000381 32 1 -0.000001841 -0.000000109 -0.000000930 33 1 -0.000000325 0.000000176 -0.000000381 34 1 -0.000000709 -0.000000749 0.000000447 35 1 -0.000002040 -0.000001323 0.000000352 36 1 -0.000000415 0.000000061 -0.000000300 37 1 0.000001575 0.000000278 0.000000574 38 1 0.000001960 0.000000442 0.000000561 39 1 0.000002351 0.000000605 0.000000633 40 1 0.000000937 0.000000415 0.000000053 41 1 0.000000531 0.000000271 -0.000000009 42 1 -0.000000774 0.000000348 -0.000000826 43 1 -0.000000224 0.000000506 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000015 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 74 DE= -3.18D-12 DEPred=-2.35D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00255 0.00397 0.00447 0.00643 Eigenvalues --- 0.01165 0.01511 0.01541 0.01712 0.01798 Eigenvalues --- 0.01814 0.01842 0.01941 0.02070 0.02075 Eigenvalues --- 0.02077 0.02117 0.02138 0.02144 0.02180 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02261 Eigenvalues --- 0.02355 0.02441 0.02462 0.02507 0.02527 Eigenvalues --- 0.02653 0.04247 0.04529 0.04975 0.05506 Eigenvalues --- 0.05663 0.06339 0.06619 0.07111 0.07427 Eigenvalues --- 0.07661 0.08441 0.09369 0.11641 0.12684 Eigenvalues --- 0.15045 0.15688 0.15822 0.15936 0.15981 Eigenvalues --- 0.15999 0.16007 0.16011 0.16052 0.16155 Eigenvalues --- 0.16215 0.16400 0.18823 0.21122 0.22045 Eigenvalues --- 0.22688 0.23007 0.23156 0.23696 0.23794 Eigenvalues --- 0.23855 0.24255 0.24660 0.24804 0.24997 Eigenvalues --- 0.25083 0.25317 0.25847 0.26051 0.26390 Eigenvalues --- 0.27683 0.28748 0.32193 0.33463 0.34344 Eigenvalues --- 0.34452 0.34869 0.34998 0.35243 0.35337 Eigenvalues --- 0.35368 0.35399 0.35450 0.35575 0.35834 Eigenvalues --- 0.35878 0.36037 0.36470 0.37030 0.40406 Eigenvalues --- 0.40629 0.41093 0.41364 0.42044 0.42502 Eigenvalues --- 0.43278 0.44493 0.44921 0.45770 0.46117 Eigenvalues --- 0.46615 0.46652 0.46890 0.47373 0.48868 Eigenvalues --- 0.49533 0.50933 0.51732 0.52461 0.52670 Eigenvalues --- 0.54070 0.54475 0.55027 0.56118 0.57279 Eigenvalues --- 0.60249 0.66304 1.26994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.71155362D-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= 7.54037298D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 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2.04243 A45 2.01186 -0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 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0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00001 -0.00001 -2.17861 D44 1.02085 0.00000 0.00000 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D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08999 0.00000 0.00000 0.00006 0.00006 -3.08993 D80 0.05220 0.00000 0.00000 0.00006 0.00006 0.05226 D81 0.06222 0.00000 0.00000 0.00006 0.00006 0.06229 D82 -3.07877 0.00000 0.00000 0.00006 0.00006 -3.07871 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.344312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199651 5.353763 7.722899 2 9 0 -0.353500 7.414141 1.484344 3 9 0 2.963315 10.151451 4.811901 4 8 0 2.740246 5.924221 5.048013 5 1 0 1.794800 5.733469 4.986837 6 7 0 5.151502 6.093390 1.618937 7 7 0 4.904638 8.153364 2.518832 8 7 0 4.749084 7.200242 3.462778 9 7 0 1.888302 7.724067 8.746886 10 7 0 -0.113393 9.155260 15.937400 11 6 0 5.144350 7.439309 1.435004 12 6 0 4.894504 5.982172 2.908595 13 6 0 4.423710 7.547753 4.821994 14 6 0 2.926492 7.315734 5.137598 15 6 0 2.019882 8.094279 4.129276 16 6 0 1.196836 7.390934 3.244494 17 6 0 0.432070 8.102573 2.332712 18 6 0 0.409466 9.498763 2.319988 19 6 0 1.253641 10.187281 3.171562 20 6 0 2.052436 9.486106 4.033080 21 6 0 2.575570 7.839581 6.472953 22 6 0 2.212787 7.118834 7.595195 23 6 0 1.762069 5.501673 9.342431 24 6 0 1.641624 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067519 26 6 0 1.062568 6.428584 12.129269 27 6 0 0.707254 6.896656 13.384013 28 6 0 0.552448 8.273061 13.593232 29 6 0 0.757142 9.172971 12.538520 30 6 0 1.111691 8.694493 11.288472 31 6 0 0.185260 8.759830 14.886368 32 1 0 5.327097 7.908242 0.477503 33 1 0 4.805996 5.068088 3.477534 34 1 0 1.175383 6.308220 3.204886 35 1 0 -0.315113 9.996503 1.675637 36 1 0 2.591955 8.917318 6.599775 37 1 0 1.604510 4.619037 9.947616 38 1 0 1.182205 5.359798 11.989223 39 1 0 0.550386 6.202919 14.202531 40 1 0 0.636932 10.238024 12.704090 41 1 0 1.271506 9.382205 10.465740 42 1 0 4.678248 8.595873 4.964110 43 1 0 5.011924 6.930208 5.505249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048639 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791795 4.439291 4.573248 0.966435 0.000000 6 N 6.820472 5.662822 5.608124 4.195395 4.768621 7 N 6.499003 5.409679 3.608220 4.006298 4.649519 8 N 5.296955 5.476889 3.703881 2.859481 3.633452 9 N 2.600736 7.606986 4.746783 4.200823 4.255490 10 N 9.342353 14.559531 11.585994 11.711601 11.630335 11 C 7.249717 5.498129 4.849336 4.596634 5.171546 12 C 5.552896 5.623217 4.973424 3.036658 3.740201 13 C 4.263248 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522927 3.618176 2.363896 2.464174 2.521804 16 C 5.021137 2.345679 3.632860 2.790348 2.478005 17 C 6.303524 1.345655 4.092857 4.176811 3.809733 18 C 7.041110 2.371933 3.627365 5.064781 4.817538 19 C 6.706154 3.622142 2.369595 4.889248 4.839888 20 C 5.541904 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800575 2.873010 2.392943 2.693297 22 C 1.769734 6.634421 4.184112 2.862421 2.982865 23 C 1.684113 8.359586 6.602206 4.424635 4.361880 24 C 2.559647 8.498693 6.067834 4.892952 4.870501 25 C 3.989777 9.719773 7.073191 6.352114 6.306131 26 C 4.675927 10.783830 8.427126 7.294736 7.213438 27 C 6.054417 11.958056 9.442701 8.635252 8.546831 28 C 6.759910 12.173070 9.297978 9.128213 9.058863 29 C 6.313271 11.248192 8.094768 8.402070 8.362705 30 C 5.005741 9.995350 6.891822 7.019254 6.996064 31 C 8.183785 13.480185 10.542726 10.552813 10.476173 32 H 8.294700 5.790254 5.422772 5.614062 6.127059 33 H 4.989767 6.008092 5.569254 2.732525 3.433370 34 H 4.729964 2.553587 4.533170 2.448136 1.972147 35 H 8.027979 2.589722 4.539631 6.106686 5.795622 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125425 7.670041 5.196105 5.087976 38 H 4.385972 10.813472 8.811711 7.136278 7.039056 39 H 6.739938 12.807667 10.468862 9.416919 9.311175 40 H 7.149151 11.611975 8.228378 9.035947 9.010421 41 H 4.961147 9.336991 5.951459 6.592922 6.603446 42 H 4.926017 6.230870 2.320341 3.301608 4.063022 43 H 3.913059 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933342 6.031605 0.000000 10 N 15.559966 14.361142 13.530778 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521206 12 C 1.319711 2.205922 1.346091 6.793900 14.314233 13 C 3.592274 2.429529 1.440174 4.675912 12.112870 14 C 4.338868 3.387125 2.477943 3.777768 11.369278 15 C 4.484686 3.304366 2.948230 4.634295 12.046092 16 C 4.468271 3.854306 3.564053 5.555665 12.881747 17 C 5.178739 4.476727 4.552786 6.588285 13.656251 18 C 5.880047 4.696404 5.041968 6.829459 13.631774 19 C 5.862074 4.229971 4.607095 6.128169 12.880235 20 C 5.190647 3.493451 3.580827 5.035046 12.104260 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849361 1.340891 8.896657 23 C 8.455220 7.966725 6.810118 2.304266 7.769148 24 C 8.866273 8.018649 7.000679 1.337840 6.855097 25 C 10.289004 9.327617 8.364656 2.436105 5.384585 26 C 11.282678 10.492706 9.449546 3.714920 4.829027 27 C 12.602127 11.715353 10.717250 4.856174 3.506357 28 C 13.010996 11.899505 11.017658 5.056972 2.591668 29 C 12.166821 10.891991 10.109221 4.213708 3.508636 30 C 10.797488 9.570050 8.758134 2.829225 4.829665 31 C 14.415207 13.251274 12.399968 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436617 33 H 2.150582 3.232300 2.132965 6.582798 14.005485 34 H 4.286130 4.216938 3.692364 5.764256 13.110434 35 H 6.717245 5.599458 6.054670 7.747358 14.287975 36 H 6.271730 4.752497 4.176398 2.555202 9.724544 37 H 9.171792 8.863924 7.655331 3.341183 7.707530 38 H 11.128177 10.552195 9.423912 4.074444 5.627807 39 H 13.398848 12.620324 11.574369 5.819620 3.488078 40 H 12.666490 11.238266 10.561239 4.852358 3.491369 41 H 10.204735 8.824005 8.117635 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986902 43 H 3.977836 3.228980 2.076943 4.571152 11.834250 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342748 3.971169 3.595248 2.565386 1.398191 17 C 4.842662 4.974038 4.736828 3.835185 2.397678 18 C 5.238671 5.729610 5.116700 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425902 20 C 4.527616 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422082 22 C 6.829695 5.517955 3.572506 2.566697 3.605732 23 C 8.815989 7.171978 5.630730 4.725179 5.827954 24 C 9.020050 7.602971 5.681654 4.787966 5.746619 25 C 10.384099 9.028325 7.001449 6.157608 7.021822 26 C 11.491293 9.995191 8.120719 7.290042 8.227446 27 C 12.757786 11.318291 9.356502 8.550088 9.423770 28 C 13.023180 11.758532 9.614954 8.834608 9.578715 29 C 12.064048 10.956022 8.696541 7.932784 8.571667 30 C 10.720479 9.585859 7.355258 6.559553 7.241489 31 C 14.397067 13.166601 10.987502 10.229285 10.932695 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367530 4.164736 34 H 4.490495 3.745124 3.834463 2.795862 2.181211 35 H 6.033479 6.691423 6.192929 5.447907 3.884714 36 H 5.947612 5.248011 2.896815 2.194298 2.666088 37 H 9.641004 7.888600 6.541962 5.670634 6.789913 38 H 11.463616 9.829868 8.164782 7.335734 8.364081 39 H 13.625084 12.102606 10.237465 9.437015 10.354087 40 H 12.455599 11.497431 9.149026 8.428148 8.946264 41 H 10.016385 9.044157 6.719633 5.949654 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539087 4.669620 4.969105 4.261265 2.989597 22 C 4.476025 5.642023 6.061670 5.468442 4.279995 23 C 6.408871 7.594059 8.192738 7.764859 6.644488 24 C 6.519533 7.596166 7.962555 7.367001 6.288575 25 C 7.823673 8.809568 9.055717 8.400724 7.402354 26 C 8.937750 9.958529 10.299249 9.716215 8.710715 27 C 10.163358 11.120306 11.369797 10.743412 9.795647 28 C 10.406236 11.262453 11.340582 10.619186 9.752843 29 C 9.473537 10.266934 10.229634 9.434789 8.609202 30 C 8.149362 9.000994 9.031815 8.254260 7.358829 31 C 11.765644 12.573272 12.590083 11.849715 11.036652 32 H 4.998289 5.238401 5.487039 5.389342 5.084799 33 H 4.298366 5.445176 6.348249 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941334 4.851468 4.839206 3.893140 2.683752 37 H 7.265085 8.455554 9.133486 8.777435 7.672727 38 H 8.977528 10.066465 10.546196 10.052902 9.004661 39 H 11.041189 12.021451 12.331961 11.749553 10.791349 40 H 9.894613 10.590921 10.412868 9.552591 8.817905 41 H 7.491137 8.275763 8.192068 7.338495 6.480723 42 H 4.065610 5.019723 5.101871 4.180160 2.924759 43 H 4.458495 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985515 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792918 29 C 6.471145 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853321 10.012241 11.356738 33 H 4.650646 5.280666 6.621971 7.226273 8.671573 34 H 3.871157 4.583462 6.218052 6.559878 7.927900 35 H 6.001883 7.050704 9.126768 8.863427 9.893436 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206450 4.843943 2.713278 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952548 6.189788 5.916055 4.624014 3.405215 41 H 4.474665 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896506 6.103103 5.912475 7.107354 43 H 2.774747 3.498374 5.227449 5.401917 6.716447 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495569 13.745699 13.962546 12.959636 11.630344 33 H 9.524533 10.875737 11.432054 10.739868 9.370670 34 H 8.925908 10.206862 10.590863 9.772331 8.428685 35 H 11.131328 12.154848 12.072778 10.946696 9.804978 36 H 6.253649 7.325371 7.313213 6.220980 4.921861 37 H 2.885788 4.219175 5.267755 5.307460 4.318577 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313230 9.463134 9.570171 8.548673 7.261378 43 H 7.728303 8.978096 9.333039 8.520566 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850745 4.163917 0.000000 34 H 11.976968 5.218756 3.846246 0.000000 35 H 13.277919 6.134401 7.332248 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509916 5.819176 37 H 6.599372 10.693903 7.232781 6.964330 10.051255 38 H 4.576851 12.497775 9.255582 8.835391 11.406622 39 H 2.671842 14.632207 11.594120 11.015894 13.117295 40 H 2.674210 13.300939 11.368319 10.294085 11.072104 41 H 4.594478 10.880500 8.940876 7.885343 8.953247 42 H 10.893348 4.585137 3.830339 4.538534 6.140803 43 H 10.707454 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544391 6.333038 4.960388 4.305216 0.000000 41 H 4.111617 4.802824 4.302178 4.958979 2.478976 42 H 2.670458 7.078024 8.488034 10.397783 8.884604 43 H 3.317052 6.056946 7.692519 9.801886 9.050166 41 42 43 41 H 0.000000 42 H 6.518600 0.000000 43 H 6.679033 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167035 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959946677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000058 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1767 1232. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000805 0.000000144 0.000000313 2 9 -0.000001462 -0.000001374 0.000000689 3 9 -0.000001262 -0.000000146 -0.000000616 4 8 -0.000000057 -0.000000057 0.000000006 5 1 -0.000000122 -0.000000355 0.000000344 6 7 -0.000001054 0.000000029 -0.000000655 7 7 -0.000001333 0.000000075 -0.000000830 8 7 -0.000000825 0.000000151 -0.000000701 9 7 0.000000484 0.000000194 0.000000057 10 7 0.000002102 0.000000672 0.000000388 11 6 -0.000001505 -0.000000040 -0.000000788 12 6 -0.000000733 0.000000146 -0.000000480 13 6 -0.000000618 0.000000282 -0.000000603 14 6 -0.000000419 -0.000000115 -0.000000148 15 6 -0.000000868 -0.000000411 0.000000011 16 6 -0.000000944 -0.000000754 0.000000302 17 6 -0.000001365 -0.000001000 0.000000422 18 6 -0.000001708 -0.000001070 0.000000233 19 6 -0.000001708 -0.000000782 -0.000000129 20 6 -0.000001169 -0.000000363 -0.000000171 21 6 -0.000000171 0.000000095 -0.000000241 22 6 0.000000260 0.000000047 0.000000104 23 6 0.000001191 0.000000234 0.000000362 24 6 0.000000972 0.000000260 0.000000327 25 6 0.000001201 0.000000378 0.000000249 26 6 0.000001718 0.000000465 0.000000431 27 6 0.000001936 0.000000525 0.000000487 28 6 0.000001684 0.000000500 0.000000314 29 6 0.000001173 0.000000433 0.000000178 30 6 0.000000947 0.000000284 0.000000107 31 6 0.000001879 0.000000641 0.000000476 32 1 -0.000001846 -0.000000110 -0.000000917 33 1 -0.000000329 0.000000163 -0.000000375 34 1 -0.000000718 -0.000000764 0.000000445 35 1 -0.000002042 -0.000001324 0.000000360 36 1 -0.000000414 0.000000075 -0.000000281 37 1 0.000001551 0.000000265 0.000000550 38 1 0.000001920 0.000000454 0.000000588 39 1 0.000002338 0.000000601 0.000000644 40 1 0.000000946 0.000000428 0.000000065 41 1 0.000000545 0.000000275 0.000000003 42 1 -0.000000770 0.000000363 -0.000000835 43 1 -0.000000213 0.000000490 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000024 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 75 DE= 1.77D-11 DEPred=-6.34D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00261 0.00382 0.00447 0.00629 Eigenvalues --- 0.01162 0.01510 0.01547 0.01711 0.01799 Eigenvalues --- 0.01832 0.01838 0.01915 0.02066 0.02075 Eigenvalues --- 0.02076 0.02122 0.02138 0.02143 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02263 Eigenvalues --- 0.02372 0.02441 0.02464 0.02505 0.02525 Eigenvalues --- 0.02644 0.04248 0.04504 0.04979 0.05504 Eigenvalues --- 0.05656 0.06305 0.06613 0.07119 0.07426 Eigenvalues --- 0.07659 0.08442 0.09357 0.11687 0.12686 Eigenvalues --- 0.15067 0.15668 0.15817 0.15941 0.15978 Eigenvalues --- 0.16000 0.16007 0.16013 0.16051 0.16152 Eigenvalues --- 0.16210 0.16396 0.18825 0.21043 0.22045 Eigenvalues --- 0.22692 0.23009 0.23169 0.23699 0.23748 Eigenvalues --- 0.23849 0.24246 0.24673 0.24806 0.24989 Eigenvalues --- 0.25075 0.25331 0.25849 0.26028 0.26393 Eigenvalues --- 0.27695 0.28755 0.32215 0.33489 0.34334 Eigenvalues --- 0.34446 0.34862 0.34999 0.35242 0.35337 Eigenvalues --- 0.35367 0.35398 0.35450 0.35576 0.35834 Eigenvalues --- 0.35876 0.36042 0.36379 0.37015 0.40403 Eigenvalues --- 0.40586 0.41059 0.41366 0.42028 0.42502 Eigenvalues --- 0.43286 0.44472 0.44897 0.45772 0.46059 Eigenvalues --- 0.46607 0.46654 0.46877 0.47388 0.48838 Eigenvalues --- 0.49526 0.50977 0.51719 0.52450 0.52649 Eigenvalues --- 0.54076 0.54473 0.55002 0.56107 0.57307 Eigenvalues --- 0.60271 0.66301 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-9.68964889D-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= 8.20487526D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 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-0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13609 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 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-3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08993 -0.00000 0.00000 -0.00007 -0.00007 -3.09000 D80 0.05226 -0.00000 0.00000 -0.00007 -0.00007 0.05219 D81 0.06229 -0.00000 0.00000 -0.00007 -0.00007 0.06221 D82 -3.07871 -0.00000 0.00000 -0.00007 -0.00007 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.935155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199684 5.353760 7.722906 2 9 0 -0.353526 7.414107 1.484386 3 9 0 2.963309 10.151450 4.811896 4 8 0 2.740279 5.924218 5.048017 5 1 0 1.794835 5.733456 4.986843 6 7 0 5.151501 6.093410 1.618919 7 7 0 4.904628 8.153382 2.518816 8 7 0 4.749089 7.200259 3.462763 9 7 0 1.888319 7.724064 8.746887 10 7 0 -0.113424 9.155272 15.937383 11 6 0 5.144335 7.439329 1.434986 12 6 0 4.894514 5.982190 2.908580 13 6 0 4.423724 7.547768 4.821983 14 6 0 2.926512 7.315733 5.137600 15 6 0 2.019884 8.094268 4.129287 16 6 0 1.196832 7.390916 3.244516 17 6 0 0.432050 8.102547 2.332742 18 6 0 0.409435 9.498737 2.320016 19 6 0 1.253615 10.187263 3.171578 20 6 0 2.052427 9.486096 4.033088 21 6 0 2.575593 7.839578 6.472956 22 6 0 2.212811 7.118830 7.595199 23 6 0 1.762091 5.501671 9.342434 24 6 0 1.641637 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062484 6.428580 12.129247 27 6 0 0.707162 6.896656 13.383987 28 6 0 0.552434 8.273067 13.593222 29 6 0 0.757212 9.172980 12.538529 30 6 0 1.111769 8.694499 11.288485 31 6 0 0.185237 8.759839 14.886355 32 1 0 5.327070 7.908264 0.477484 33 1 0 4.806019 5.068105 3.477519 34 1 0 1.175386 6.308201 3.204910 35 1 0 -0.315157 9.996470 1.675675 36 1 0 2.591974 8.917315 6.599777 37 1 0 1.604537 4.619033 9.947619 38 1 0 1.182054 5.359789 11.989188 39 1 0 0.550225 6.202917 14.202490 40 1 0 0.637062 10.238038 12.704112 41 1 0 1.271648 9.382213 10.465768 42 1 0 4.678253 8.595890 4.964095 43 1 0 5.011950 6.930229 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820481 5.662831 5.608117 4.195394 4.768615 7 N 6.499012 5.409690 3.608214 4.006299 4.649517 8 N 5.296965 5.476896 3.703876 2.859480 3.633449 9 N 2.600736 7.606961 4.746784 4.200824 4.255489 10 N 9.342355 14.559479 11.585988 11.711603 11.630331 11 C 7.249725 5.498141 4.849329 4.596633 5.171542 12 C 5.552906 5.623223 4.973419 3.036656 3.740195 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.477999 17 C 6.303509 1.345655 4.092857 4.176812 3.809728 18 C 7.041096 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693300 22 C 1.769733 6.634404 4.184113 2.862422 2.982865 23 C 1.684113 8.359555 6.602208 4.424638 4.361877 24 C 2.559647 8.498661 6.067836 4.892954 4.870499 25 C 3.989778 9.719733 7.073191 6.352115 6.306128 26 C 4.675929 10.783757 8.427130 7.294738 7.213423 27 C 6.054419 11.957982 9.442703 8.635254 8.546818 28 C 6.759912 12.173023 9.297974 9.128214 9.058860 29 C 6.313272 11.248176 8.094759 8.402071 8.362712 30 C 5.005742 9.995342 6.891815 7.019255 6.996073 31 C 8.183787 13.480135 10.542722 10.552814 10.476169 32 H 8.294708 5.790268 5.422765 5.614062 6.127054 33 H 4.989779 6.008094 5.569249 2.732521 3.433362 34 H 4.729950 2.553587 4.533171 2.448137 1.972139 35 H 8.027962 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657040 37 H 2.417307 9.125392 7.670042 5.196106 5.087971 38 H 4.385975 10.813376 8.811720 7.136281 7.039032 39 H 6.739940 12.807573 10.468866 9.416921 9.311155 40 H 7.149152 11.611981 8.228365 9.035948 9.010434 41 H 4.961147 9.337015 5.951446 6.592923 6.603466 42 H 4.926028 6.230873 2.320336 3.301608 4.063021 43 H 3.913077 6.722327 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933347 6.031612 0.000000 10 N 15.559976 14.361148 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793907 14.314245 13 C 3.592274 2.429529 1.440174 4.675921 12.112882 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484686 3.304369 2.948231 4.634284 12.046073 16 C 4.468276 3.854315 3.564058 5.555648 12.881715 17 C 5.178744 4.476735 4.552790 6.588264 13.656208 18 C 5.880049 4.696409 5.041971 6.829438 13.631729 19 C 5.862073 4.229972 4.607095 6.128154 12.880201 20 C 5.190644 3.493450 3.580825 5.035036 12.104239 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455232 7.966735 6.810131 2.304266 7.769152 24 C 8.866283 8.018657 7.000690 1.337840 6.855098 25 C 10.289014 9.327625 8.364668 2.436104 5.384586 26 C 11.282704 10.492730 9.449576 3.714922 4.829027 27 C 12.602150 11.715375 10.717277 4.856175 3.506357 28 C 13.011006 11.899512 11.017669 5.056971 2.591668 29 C 12.166817 10.891983 10.109216 4.213705 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415217 13.251281 12.399979 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436621 33 H 2.150582 3.232300 2.132965 6.582806 14.005501 34 H 4.286139 4.216949 3.692372 5.764239 13.110405 35 H 6.717249 5.599465 6.054673 7.747333 14.287919 36 H 6.271728 4.752495 4.176396 2.555202 9.724540 37 H 9.171804 8.863934 7.655344 3.341183 7.707537 38 H 11.128216 10.552235 9.423959 4.074448 5.627806 39 H 13.398881 12.620355 11.574406 5.819621 3.488078 40 H 12.666476 11.238245 10.561221 4.852354 3.491369 41 H 10.204716 8.823979 8.117610 2.466636 5.648761 42 H 4.204352 2.495285 2.051049 4.780515 11.986915 43 H 3.977836 3.228979 2.076944 4.571167 11.834274 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770212 2.560652 1.563582 0.000000 16 C 4.342755 3.971172 3.595251 2.565387 1.398191 17 C 4.842671 4.974041 4.736830 3.835185 2.397678 18 C 5.238676 5.729611 5.116702 4.363480 2.799917 19 C 5.069970 5.568478 4.443013 3.861284 2.425902 20 C 4.527613 4.649659 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572513 2.566697 3.605724 23 C 8.815999 7.171991 5.630744 4.725180 5.827943 24 C 9.020058 7.602982 5.681668 4.787967 5.746607 25 C 10.384107 9.028338 7.001463 6.157608 7.021807 26 C 11.491316 9.995220 8.120753 7.290046 8.227424 27 C 12.757807 11.318318 9.356533 8.550091 9.423746 28 C 13.023186 11.758544 9.614967 8.834607 9.578698 29 C 12.064040 10.956019 8.696535 7.932779 8.571658 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397073 13.166614 10.987514 10.229284 10.932677 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367528 4.164734 34 H 4.490505 3.745131 3.834468 2.795864 2.181212 35 H 6.033486 6.691425 6.192931 5.447907 3.884713 36 H 5.947610 5.248008 2.896813 2.194298 2.666086 37 H 9.641015 7.888613 6.541976 5.670634 6.789902 38 H 11.463653 9.829913 8.164834 7.335742 8.364053 39 H 13.625114 12.102644 10.237506 9.437020 10.354059 40 H 12.455580 11.497417 9.149006 8.428140 8.946260 41 H 10.016363 9.044137 6.719604 5.949646 6.509197 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476012 5.642008 6.061656 5.468433 4.279989 23 C 6.408850 7.594033 8.192714 7.764843 6.644479 24 C 6.519511 7.596139 7.962529 7.366982 6.288564 25 C 7.823648 8.809536 9.055684 8.400700 7.402340 26 C 8.937705 9.958470 10.299191 9.716175 8.710694 27 C 10.163313 11.120246 11.369737 10.743371 9.795625 28 C 10.406207 11.262414 11.340541 10.619156 9.752825 29 C 9.473526 10.266920 10.229617 9.434774 8.609191 30 C 8.149356 9.000986 9.031805 8.254250 7.358822 31 C 11.765614 12.573231 12.590039 11.849682 11.036632 32 H 4.998298 5.238411 5.487045 5.389343 5.084797 33 H 4.298367 5.445177 6.348248 6.238505 5.235414 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683751 37 H 7.265063 8.455528 9.133461 8.777418 7.672717 38 H 8.977471 10.066389 10.546123 10.052854 9.004638 39 H 11.041134 12.021376 12.331887 11.749502 10.791322 40 H 9.894614 10.590923 10.412868 9.552587 8.817898 41 H 7.491150 8.275782 8.192085 7.338504 6.480724 42 H 4.065612 5.019725 5.101871 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853330 10.012247 11.356744 33 H 4.650645 5.280671 6.621986 7.226286 8.671588 34 H 3.871152 4.583449 6.218031 6.559856 7.927875 35 H 6.001877 7.050688 9.126740 8.863396 9.893397 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206459 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874546 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474656 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103117 5.912489 7.107368 43 H 2.774750 3.498386 5.227473 5.401939 6.716471 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495589 13.745717 13.962551 12.959627 11.630334 33 H 9.524566 10.875769 11.432070 10.739867 9.370667 34 H 8.925863 10.206818 10.590835 9.772322 8.428680 35 H 11.131258 12.154775 12.072728 10.946676 9.804967 36 H 6.253653 7.325373 7.313210 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313268 9.463168 9.570184 8.548663 7.261366 43 H 7.728357 8.978146 9.333063 8.520563 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850761 4.163917 0.000000 34 H 11.976939 5.218767 3.846250 0.000000 35 H 13.277865 6.134410 7.332248 4.261878 0.000000 36 H 8.630443 6.780960 5.428343 4.509913 5.819173 37 H 6.599378 10.693912 7.232797 6.964308 10.051225 38 H 4.576850 12.497809 9.255632 8.835331 11.406534 39 H 2.671842 14.632234 11.594162 11.015838 13.117204 40 H 2.674210 13.300919 11.368308 10.294088 11.072104 41 H 4.594478 10.880477 8.940857 7.885358 8.953268 42 H 10.893360 4.585137 3.830339 4.538538 6.140804 43 H 10.707478 5.131678 2.760713 4.516373 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609812 2.212513 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544378 6.333046 4.960388 4.305216 0.000000 41 H 4.111602 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078038 8.488091 10.397830 8.884578 43 H 3.317051 6.056970 7.692598 9.801952 9.050144 41 42 43 41 H 0.000000 42 H 6.518563 0.000000 43 H 6.678996 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963236483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000069 -0.000039 0.000023 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3344 2674. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000702 0.000000130 0.000000313 2 9 -0.000001442 -0.000001362 0.000000701 3 9 -0.000001203 -0.000000104 -0.000000593 4 8 -0.000000045 -0.000000154 0.000000074 5 1 -0.000000101 -0.000000343 0.000000379 6 7 -0.000001082 -0.000000005 -0.000000659 7 7 -0.000001402 0.000000026 -0.000000868 8 7 -0.000000806 0.000000130 -0.000000640 9 7 0.000000474 0.000000159 0.000000020 10 7 0.000002114 0.000000671 0.000000398 11 6 -0.000001432 0.000000040 -0.000000806 12 6 -0.000000726 0.000000167 -0.000000477 13 6 -0.000000581 0.000000233 -0.000000555 14 6 -0.000000489 0.000000082 -0.000000232 15 6 -0.000000803 -0.000000576 0.000000072 16 6 -0.000000987 -0.000000684 0.000000245 17 6 -0.000001390 -0.000001017 0.000000421 18 6 -0.000001719 -0.000001160 0.000000183 19 6 -0.000001683 -0.000000649 -0.000000102 20 6 -0.000001263 -0.000000386 -0.000000207 21 6 -0.000000182 -0.000000021 -0.000000161 22 6 0.000000357 0.000000169 0.000000088 23 6 0.000001210 0.000000240 0.000000367 24 6 0.000000877 0.000000258 0.000000297 25 6 0.000001234 0.000000363 0.000000270 26 6 0.000001742 0.000000455 0.000000427 27 6 0.000001964 0.000000590 0.000000509 28 6 0.000001686 0.000000493 0.000000305 29 6 0.000001130 0.000000417 0.000000206 30 6 0.000000936 0.000000299 0.000000115 31 6 0.000001877 0.000000628 0.000000418 32 1 -0.000001839 -0.000000112 -0.000000934 33 1 -0.000000329 0.000000176 -0.000000373 34 1 -0.000000716 -0.000000757 0.000000452 35 1 -0.000002050 -0.000001323 0.000000353 36 1 -0.000000421 0.000000063 -0.000000296 37 1 0.000001579 0.000000281 0.000000579 38 1 0.000001972 0.000000436 0.000000552 39 1 0.000002353 0.000000603 0.000000641 40 1 0.000000932 0.000000417 0.000000056 41 1 0.000000527 0.000000274 -0.000000013 42 1 -0.000000757 0.000000357 -0.000000827 43 1 -0.000000218 0.000000496 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000830 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 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 76 DE= -1.36D-11 DEPred=-9.94D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00254 0.00398 0.00448 0.00647 Eigenvalues --- 0.01165 0.01509 0.01538 0.01711 0.01796 Eigenvalues --- 0.01807 0.01841 0.01951 0.02072 0.02075 Eigenvalues --- 0.02079 0.02117 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02196 0.02211 0.02217 0.02261 Eigenvalues --- 0.02359 0.02443 0.02462 0.02507 0.02528 Eigenvalues --- 0.02657 0.04248 0.04537 0.04976 0.05506 Eigenvalues --- 0.05664 0.06349 0.06622 0.07099 0.07428 Eigenvalues --- 0.07661 0.08441 0.09371 0.11636 0.12683 Eigenvalues --- 0.15034 0.15686 0.15817 0.15936 0.15981 Eigenvalues --- 0.15999 0.16007 0.16012 0.16053 0.16156 Eigenvalues --- 0.16217 0.16407 0.18811 0.21114 0.22045 Eigenvalues --- 0.22689 0.23003 0.23155 0.23694 0.23795 Eigenvalues --- 0.23853 0.24253 0.24656 0.24804 0.24996 Eigenvalues --- 0.25089 0.25321 0.25847 0.26059 0.26382 Eigenvalues --- 0.27675 0.28753 0.32183 0.33455 0.34345 Eigenvalues --- 0.34450 0.34869 0.34999 0.35243 0.35337 Eigenvalues --- 0.35368 0.35399 0.35450 0.35576 0.35834 Eigenvalues --- 0.35879 0.36037 0.36480 0.37028 0.40406 Eigenvalues --- 0.40641 0.41105 0.41356 0.42051 0.42501 Eigenvalues --- 0.43276 0.44494 0.44904 0.45768 0.46121 Eigenvalues --- 0.46612 0.46652 0.46887 0.47365 0.48881 Eigenvalues --- 0.49549 0.50939 0.51735 0.52458 0.52675 Eigenvalues --- 0.54076 0.54468 0.54998 0.56095 0.57267 Eigenvalues --- 0.60237 0.66266 1.26990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.40698406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44850 0.55150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 -0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 -0.00000 -0.00000 0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 0.00000 -0.00000 0.00000 -0.00000 0.08440 D72 -3.11566 -0.00000 -0.00001 0.00000 -0.00001 -3.11567 D73 -3.06734 0.00000 -0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 -0.00000 0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00433 D76 3.13585 0.00000 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-0.00000 -0.00381 D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.116703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199666 5.353761 7.722902 2 9 0 -0.353513 7.414127 1.484364 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740262 5.924220 5.048014 5 1 0 1.794817 5.733464 4.986840 6 7 0 5.151503 6.093397 1.618929 7 7 0 4.904632 8.153371 2.518823 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888310 7.724066 8.746886 10 7 0 -0.113408 9.155265 15.937391 11 6 0 5.144342 7.439316 1.434995 12 6 0 4.894510 5.982179 2.908589 13 6 0 4.423717 7.547760 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129281 16 6 0 1.196834 7.390926 3.244505 17 6 0 0.432060 8.102562 2.332727 18 6 0 0.409450 9.498752 2.320004 19 6 0 1.253628 10.187273 3.171571 20 6 0 2.052432 9.486102 4.033084 21 6 0 2.575582 7.839579 6.472954 22 6 0 2.212799 7.118832 7.595197 23 6 0 1.762079 5.501672 9.342432 24 6 0 1.641630 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062530 6.428582 12.129259 27 6 0 0.707212 6.896656 13.384001 28 6 0 0.552441 8.273064 13.593227 29 6 0 0.757173 9.172975 12.538523 30 6 0 1.111726 8.694496 11.288477 31 6 0 0.185249 8.759834 14.886361 32 1 0 5.327082 7.908250 0.477493 33 1 0 4.806010 5.068095 3.477529 34 1 0 1.175385 6.308212 3.204897 35 1 0 -0.315135 9.996489 1.675658 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604522 4.619035 9.947617 38 1 0 1.182137 5.359794 11.989207 39 1 0 0.550313 6.202918 14.202512 40 1 0 0.636989 10.238030 12.704099 41 1 0 1.271569 9.382209 10.465752 42 1 0 4.678251 8.595881 4.964103 43 1 0 5.011936 6.930218 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662829 5.608122 4.195394 4.768618 7 N 6.499006 5.409683 3.608218 4.006297 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633450 9 N 2.600736 7.606974 4.746784 4.200824 4.255489 10 N 9.342354 14.559505 11.585991 11.711602 11.630333 11 C 7.249720 5.498134 4.849334 4.596632 5.171543 12 C 5.552901 5.623223 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021131 2.345679 3.632859 2.790348 2.478002 17 C 6.303516 1.345655 4.092857 4.176811 3.809730 18 C 7.041103 2.371933 3.627365 5.064780 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873010 2.392943 2.693298 22 C 1.769733 6.634412 4.184112 2.862421 2.982865 23 C 1.684113 8.359571 6.602207 4.424637 4.361878 24 C 2.559647 8.498677 6.067835 4.892953 4.870500 25 C 3.989777 9.719753 7.073191 6.352115 6.306129 26 C 4.675928 10.783796 8.427128 7.294737 7.213431 27 C 6.054418 11.958020 9.442702 8.635253 8.546825 28 C 6.759910 12.173047 9.297976 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996068 31 C 8.183786 13.480160 10.542724 10.552814 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127055 33 H 4.989772 6.008098 5.569253 2.732524 3.433369 34 H 4.729957 2.553587 4.533170 2.448136 1.972144 35 H 8.027970 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417307 9.125408 7.670042 5.196106 5.087973 38 H 4.385973 10.813428 8.811715 7.136280 7.039045 39 H 6.739939 12.807623 10.468863 9.416920 9.311165 40 H 7.149151 11.611975 8.228372 9.035948 9.010426 41 H 4.961147 9.336999 5.951453 6.592923 6.603454 42 H 4.926022 6.230872 2.320339 3.301608 4.063022 43 H 3.913067 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112876 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634289 12.046082 16 C 4.468275 3.854309 3.564056 5.555656 12.881731 17 C 5.178744 4.476730 4.552789 6.588274 13.656229 18 C 5.880052 4.696407 5.041972 6.829448 13.631750 19 C 5.862077 4.229972 4.607097 6.128160 12.880217 20 C 5.190648 3.493451 3.580827 5.035041 12.104249 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018653 7.000684 1.337840 6.855097 25 C 10.289008 9.327621 8.364662 2.436105 5.384585 26 C 11.282689 10.492717 9.449560 3.714921 4.829028 27 C 12.602137 11.715363 10.717263 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166819 10.891988 10.109219 4.213707 3.508636 30 C 10.797485 9.570046 8.758131 2.829223 4.829665 31 C 14.415212 13.251278 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286135 4.216941 3.692368 5.764247 13.110420 35 H 6.717252 5.599462 6.054674 7.747344 14.287945 36 H 6.271730 4.752496 4.176398 2.555202 9.724542 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128194 10.552213 9.423933 4.074445 5.627806 39 H 13.398862 12.620338 11.574386 5.819620 3.488078 40 H 12.666484 11.238257 10.561231 4.852356 3.491369 41 H 10.204727 8.823993 8.117624 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977835 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971173 3.595250 2.565387 1.398191 17 C 4.842667 4.974043 4.736829 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171983 5.630737 4.725180 5.827948 24 C 9.020053 7.602976 5.681661 4.787967 5.746613 25 C 10.384103 9.028331 7.001456 6.157608 7.021814 26 C 11.491303 9.995204 8.120735 7.290044 8.227435 27 C 12.757795 11.318303 9.356516 8.550089 9.423758 28 C 13.023183 11.758537 9.614960 8.834608 9.578706 29 C 12.064045 10.956020 8.696539 7.932782 8.571662 30 C 10.720475 9.585857 7.355254 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932686 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490498 3.745129 3.834466 2.795863 2.181212 35 H 6.033485 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789907 38 H 11.463633 9.829888 8.164806 7.335738 8.364068 39 H 13.625097 12.102623 10.237484 9.437017 10.354074 40 H 12.455591 11.497425 9.149018 8.428144 8.946261 41 H 10.016375 9.044148 6.719621 5.949650 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669617 4.969102 4.261262 2.989596 22 C 4.476018 5.642016 6.061662 5.468437 4.279991 23 C 6.408861 7.594046 8.192725 7.764850 6.644483 24 C 6.519522 7.596152 7.962541 7.366990 6.288569 25 C 7.823660 8.809552 9.055699 8.400711 7.402347 26 C 8.937729 9.958500 10.299220 9.716195 8.710704 27 C 10.163336 11.120277 11.369767 10.743391 9.795636 28 C 10.406222 11.262433 11.340561 10.619169 9.752833 29 C 9.473531 10.266925 10.229623 9.434779 8.609195 30 C 8.149358 9.000988 9.031807 8.254253 7.358824 31 C 11.765629 12.573251 12.590060 11.849697 11.036641 32 H 4.998292 5.238405 5.487043 5.389345 5.084799 33 H 4.298371 5.445181 6.348253 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265074 8.455541 9.133472 8.777425 7.672721 38 H 8.977501 10.066429 10.546161 10.052878 9.004650 39 H 11.041163 12.021415 12.331925 11.749527 10.791335 40 H 9.894612 10.590919 10.412864 9.552586 8.817901 41 H 7.491141 8.275770 8.192072 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477413 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222594 32 H 6.597047 7.809203 9.853324 10.012244 11.356741 33 H 4.650646 5.280668 6.621978 7.226279 8.671580 34 H 3.871154 4.583456 6.218042 6.559867 7.927888 35 H 6.001879 7.050695 9.126753 8.863410 9.893415 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696265 3.896509 6.103110 5.912482 7.107361 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495578 13.745707 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739867 9.370669 34 H 8.925887 10.206841 10.590849 9.772326 8.428682 35 H 11.131293 12.154811 12.072751 10.946683 9.804969 36 H 6.253651 7.325371 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313248 9.463150 9.570178 8.548669 7.261374 43 H 7.728328 8.978119 9.333051 8.520565 7.195147 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976954 5.218759 3.846252 0.000000 35 H 13.277890 6.134408 7.332253 4.261878 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819173 37 H 6.599375 10.693906 7.232788 6.964320 10.051238 38 H 4.576851 12.497790 9.255604 8.835363 11.406579 39 H 2.671842 14.632219 11.594139 11.015868 13.117250 40 H 2.674210 13.300930 11.368314 10.294085 11.072100 41 H 4.594478 10.880490 8.940867 7.885349 8.953252 42 H 10.893354 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544385 6.333042 4.960388 4.305216 0.000000 41 H 4.111610 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488060 10.397805 8.884593 43 H 3.317052 6.056958 7.692555 9.801916 9.050157 41 42 43 41 H 0.000000 42 H 6.518584 0.000000 43 H 6.679017 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961523965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000038 0.000022 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1734 548. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000772 0.000000125 0.000000305 2 9 -0.000001448 -0.000001361 0.000000718 3 9 -0.000001191 -0.000000079 -0.000000561 4 8 -0.000000094 -0.000000108 0.000000075 5 1 -0.000000085 -0.000000360 0.000000354 6 7 -0.000001087 0.000000025 -0.000000638 7 7 -0.000001346 0.000000044 -0.000000811 8 7 -0.000000853 0.000000187 -0.000000657 9 7 0.000000474 0.000000205 0.000000049 10 7 0.000002098 0.000000677 0.000000403 11 6 -0.000001468 -0.000000034 -0.000000804 12 6 -0.000000707 0.000000139 -0.000000520 13 6 -0.000000560 0.000000264 -0.000000635 14 6 -0.000000414 -0.000000039 -0.000000192 15 6 -0.000000896 -0.000000440 -0.000000031 16 6 -0.000000955 -0.000000740 0.000000299 17 6 -0.000001377 -0.000001040 0.000000409 18 6 -0.000001725 -0.000001050 0.000000228 19 6 -0.000001688 -0.000000754 -0.000000131 20 6 -0.000001269 -0.000000426 -0.000000234 21 6 -0.000000179 0.000000045 -0.000000158 22 6 0.000000296 0.000000083 0.000000072 23 6 0.000001184 0.000000221 0.000000385 24 6 0.000000957 0.000000249 0.000000238 25 6 0.000001209 0.000000362 0.000000284 26 6 0.000001710 0.000000437 0.000000482 27 6 0.000001940 0.000000551 0.000000501 28 6 0.000001667 0.000000512 0.000000363 29 6 0.000001163 0.000000417 0.000000183 30 6 0.000000939 0.000000356 0.000000136 31 6 0.000001912 0.000000603 0.000000367 32 1 -0.000001847 -0.000000106 -0.000000912 33 1 -0.000000325 0.000000168 -0.000000377 34 1 -0.000000705 -0.000000745 0.000000446 35 1 -0.000002025 -0.000001331 0.000000358 36 1 -0.000000411 0.000000069 -0.000000298 37 1 0.000001565 0.000000278 0.000000565 38 1 0.000001941 0.000000450 0.000000571 39 1 0.000002342 0.000000606 0.000000626 40 1 0.000000947 0.000000422 0.000000056 41 1 0.000000542 0.000000268 -0.000000000 42 1 -0.000000784 0.000000349 -0.000000826 43 1 -0.000000222 0.000000504 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000010 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 77 DE= 3.64D-12 DEPred=-1.12D-11 R=-3.26D-01 Trust test=-3.26D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00261 0.00384 0.00448 0.00623 Eigenvalues --- 0.01159 0.01512 0.01547 0.01711 0.01799 Eigenvalues --- 0.01828 0.01841 0.01912 0.02066 0.02075 Eigenvalues --- 0.02076 0.02124 0.02138 0.02143 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02266 Eigenvalues --- 0.02375 0.02442 0.02465 0.02505 0.02526 Eigenvalues --- 0.02643 0.04248 0.04510 0.04977 0.05502 Eigenvalues --- 0.05658 0.06292 0.06614 0.07128 0.07426 Eigenvalues --- 0.07657 0.08442 0.09358 0.11728 0.12685 Eigenvalues --- 0.15074 0.15668 0.15808 0.15944 0.15979 Eigenvalues --- 0.16000 0.16007 0.16012 0.16054 0.16153 Eigenvalues --- 0.16216 0.16401 0.18831 0.21019 0.22045 Eigenvalues --- 0.22690 0.23007 0.23178 0.23693 0.23767 Eigenvalues --- 0.23840 0.24247 0.24672 0.24799 0.24986 Eigenvalues --- 0.25075 0.25339 0.25848 0.26037 0.26394 Eigenvalues --- 0.27686 0.28763 0.32223 0.33526 0.34341 Eigenvalues --- 0.34456 0.34860 0.35000 0.35241 0.35337 Eigenvalues --- 0.35367 0.35398 0.35450 0.35576 0.35835 Eigenvalues --- 0.35876 0.36049 0.36399 0.37015 0.40403 Eigenvalues --- 0.40548 0.41029 0.41350 0.42025 0.42501 Eigenvalues --- 0.43287 0.44510 0.44903 0.45771 0.46084 Eigenvalues --- 0.46606 0.46654 0.46877 0.47397 0.48858 Eigenvalues --- 0.49528 0.51018 0.51716 0.52444 0.52621 Eigenvalues --- 0.54087 0.54472 0.54999 0.56091 0.57311 Eigenvalues --- 0.60275 0.66369 1.26986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.94595830D-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= 7.90412451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.86532 -0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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-3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08996 -0.00000 0.00000 -0.00004 -0.00004 -3.09000 D80 0.05223 -0.00000 0.00000 -0.00004 -0.00004 0.05219 D81 0.06225 -0.00000 0.00000 -0.00004 -0.00004 0.06221 D82 -3.07874 -0.00000 0.00000 -0.00004 -0.00004 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-2.867631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199682 5.353760 7.722905 2 9 0 -0.353525 7.414107 1.484385 3 9 0 2.963309 10.151450 4.811896 4 8 0 2.740279 5.924218 5.048017 5 1 0 1.794835 5.733456 4.986843 6 7 0 5.151502 6.093411 1.618919 7 7 0 4.904627 8.153382 2.518817 8 7 0 4.749090 7.200260 3.462764 9 7 0 1.888318 7.724064 8.746887 10 7 0 -0.113423 9.155272 15.937384 11 6 0 5.144336 7.439330 1.434986 12 6 0 4.894515 5.982191 2.908580 13 6 0 4.423724 7.547767 4.821983 14 6 0 2.926512 7.315733 5.137600 15 6 0 2.019884 8.094268 4.129287 16 6 0 1.196832 7.390915 3.244516 17 6 0 0.432050 8.102547 2.332742 18 6 0 0.409434 9.498736 2.320017 19 6 0 1.253614 10.187263 3.171578 20 6 0 2.052426 9.486095 4.033087 21 6 0 2.575593 7.839578 6.472956 22 6 0 2.212810 7.118830 7.595199 23 6 0 1.762089 5.501671 9.342434 24 6 0 1.641636 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062483 6.428580 12.129247 27 6 0 0.707162 6.896656 13.383987 28 6 0 0.552434 8.273067 13.593222 29 6 0 0.757213 9.172981 12.538530 30 6 0 1.111769 8.694499 11.288485 31 6 0 0.185238 8.759839 14.886355 32 1 0 5.327070 7.908265 0.477484 33 1 0 4.806021 5.068106 3.477519 34 1 0 1.175387 6.308201 3.204910 35 1 0 -0.315158 9.996469 1.675675 36 1 0 2.591973 8.917315 6.599777 37 1 0 1.604536 4.619033 9.947619 38 1 0 1.182053 5.359789 11.989188 39 1 0 0.550225 6.202917 14.202490 40 1 0 0.637063 10.238038 12.704112 41 1 0 1.271649 9.382213 10.465768 42 1 0 4.678253 8.595890 4.964096 43 1 0 5.011950 6.930228 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048619 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820482 5.662832 5.608116 4.195394 4.768616 7 N 6.499012 5.409690 3.608213 4.006299 4.649517 8 N 5.296966 5.476897 3.703875 2.859481 3.633449 9 N 2.600736 7.606961 4.746784 4.200824 4.255489 10 N 9.342355 14.559480 11.585988 11.711603 11.630331 11 C 7.249725 5.498141 4.849328 4.596634 5.171542 12 C 5.552908 5.623224 4.973418 3.036657 3.740196 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521802 16 C 5.021123 2.345679 3.632860 2.790348 2.477999 17 C 6.303508 1.345655 4.092857 4.176812 3.809728 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693299 22 C 1.769733 6.634403 4.184113 2.862422 2.982865 23 C 1.684113 8.359555 6.602208 4.424638 4.361876 24 C 2.559647 8.498661 6.067836 4.892954 4.870499 25 C 3.989777 9.719734 7.073191 6.352115 6.306128 26 C 4.675928 10.783757 8.427130 7.294738 7.213423 27 C 6.054419 11.957982 9.442703 8.635254 8.546818 28 C 6.759911 12.173024 9.297974 9.128214 9.058860 29 C 6.313272 11.248177 8.094759 8.402071 8.362712 30 C 5.005742 9.995342 6.891815 7.019256 6.996074 31 C 8.183787 13.480135 10.542722 10.552814 10.476170 32 H 8.294708 5.790268 5.422764 5.614062 6.127054 33 H 4.989780 6.008096 5.569249 2.732523 3.433364 34 H 4.729950 2.553587 4.533170 2.448137 1.972139 35 H 8.027961 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657040 37 H 2.417307 9.125391 7.670042 5.196107 5.087971 38 H 4.385974 10.813376 8.811720 7.136281 7.039031 39 H 6.739940 12.807573 10.468866 9.416921 9.311154 40 H 7.149152 11.611982 8.228365 9.035948 9.010435 41 H 4.961147 9.337016 5.951446 6.592923 6.603467 42 H 4.926027 6.230874 2.320337 3.301608 4.063021 43 H 3.913077 6.722327 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933346 6.031612 0.000000 10 N 15.559976 14.361147 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521211 12 C 1.319711 2.205922 1.346091 6.793907 14.314245 13 C 3.592274 2.429529 1.440174 4.675920 12.112881 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484686 3.304369 2.948231 4.634284 12.046073 16 C 4.468277 3.854314 3.564059 5.555648 12.881716 17 C 5.178745 4.476735 4.552791 6.588263 13.656209 18 C 5.880050 4.696409 5.041972 6.829437 13.631729 19 C 5.862073 4.229972 4.607095 6.128153 12.880201 20 C 5.190644 3.493450 3.580825 5.035036 12.104239 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455232 7.966735 6.810132 2.304266 7.769151 24 C 8.866283 8.018657 7.000690 1.337840 6.855097 25 C 10.289014 9.327624 8.364668 2.436104 5.384586 26 C 11.282704 10.492730 9.449576 3.714921 4.829027 27 C 12.602150 11.715375 10.717277 4.856175 3.506357 28 C 13.011006 11.899511 11.017669 5.056971 2.591668 29 C 12.166817 10.891982 10.109215 4.213706 3.508636 30 C 10.797482 9.570040 8.758126 2.829222 4.829665 31 C 14.415217 13.251280 12.399978 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582806 14.005502 34 H 4.286140 4.216949 3.692372 5.764239 13.110406 35 H 6.717251 5.599466 6.054674 7.747332 14.287919 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171805 8.863934 7.655344 3.341183 7.707537 38 H 11.128217 10.552234 9.423958 4.074448 5.627806 39 H 13.398881 12.620355 11.574406 5.819621 3.488078 40 H 12.666476 11.238244 10.561220 4.852354 3.491369 41 H 10.204716 8.823978 8.117610 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780515 11.986913 43 H 3.977836 3.228979 2.076943 4.571167 11.834273 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770212 2.560652 1.563581 0.000000 16 C 4.342755 3.971173 3.595252 2.565387 1.398191 17 C 4.842671 4.974042 4.736831 3.835185 2.397678 18 C 5.238676 5.729612 5.116702 4.363480 2.799917 19 C 5.069970 5.568479 4.443014 3.861284 2.425902 20 C 4.527613 4.649660 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829698 5.517961 3.572513 2.566697 3.605724 23 C 8.815999 7.171992 5.630744 4.725180 5.827943 24 C 9.020058 7.602983 5.681668 4.787967 5.746607 25 C 10.384107 9.028338 7.001463 6.157608 7.021807 26 C 11.491316 9.995221 8.120752 7.290046 8.227423 27 C 12.757807 11.318319 9.356532 8.550091 9.423746 28 C 13.023186 11.758544 9.614966 8.834607 9.578698 29 C 12.064040 10.956019 8.696534 7.932780 8.571658 30 C 10.720470 9.585854 7.355249 6.559549 7.241483 31 C 14.397073 13.166614 10.987514 10.229284 10.932677 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367529 4.164735 34 H 4.490506 3.745132 3.834469 2.795864 2.181212 35 H 6.033487 6.691426 6.192931 5.447907 3.884713 36 H 5.947609 5.248008 2.896813 2.194298 2.666086 37 H 9.641015 7.888614 6.541976 5.670635 6.789902 38 H 11.463653 9.829914 8.164833 7.335742 8.364053 39 H 13.625114 12.102644 10.237506 9.437020 10.354059 40 H 12.455580 11.497417 9.149006 8.428141 8.946260 41 H 10.016362 9.044137 6.719604 5.949646 6.509198 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476012 5.642008 6.061655 5.468432 4.279989 23 C 6.408850 7.594033 8.192713 7.764842 6.644478 24 C 6.519511 7.596138 7.962528 7.366981 6.288564 25 C 7.823648 8.809536 9.055684 8.400699 7.402340 26 C 8.937705 9.958470 10.299191 9.716175 8.710694 27 C 10.163314 11.120246 11.369736 10.743370 9.795624 28 C 10.406208 11.262414 11.340541 10.619155 9.752825 29 C 9.473527 10.266921 10.229618 9.434774 8.609191 30 C 8.149356 9.000987 9.031805 8.254250 7.358822 31 C 11.765614 12.573231 12.590039 11.849682 11.036632 32 H 4.998298 5.238411 5.487045 5.389343 5.084796 33 H 4.298369 5.445178 6.348250 6.238506 5.235415 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265063 8.455527 9.133460 8.777417 7.672717 38 H 8.977470 10.066388 10.546122 10.052853 9.004637 39 H 11.041134 12.021376 12.331886 11.749501 10.791322 40 H 9.894615 10.590924 10.412868 9.552587 8.817899 41 H 7.491151 8.275783 8.192085 7.338504 6.480724 42 H 4.065613 5.019726 5.101873 4.180160 2.924758 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597046 7.809205 9.853330 10.012247 11.356744 33 H 4.650646 5.280672 6.621988 7.226287 8.671588 34 H 3.871152 4.583449 6.218031 6.559856 7.927875 35 H 6.001876 7.050687 9.126738 8.863395 9.893396 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206458 4.843948 2.713279 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652331 3.404218 40 H 6.952541 6.189784 5.916058 4.624014 3.405215 41 H 4.474656 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103117 5.912488 7.107367 43 H 2.774750 3.498387 5.227473 5.401939 6.716471 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495589 13.745717 13.962550 12.959626 11.630334 33 H 9.524566 10.875769 11.432070 10.739868 9.370668 34 H 8.925863 10.206818 10.590836 9.772323 8.428681 35 H 11.131257 12.154775 12.072728 10.946676 9.804966 36 H 6.253653 7.325373 7.313210 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313267 9.463167 9.570183 8.548662 7.261365 43 H 7.728356 8.978145 9.333063 8.520562 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850761 4.163917 0.000000 34 H 11.976940 5.218767 3.846252 0.000000 35 H 13.277865 6.134411 7.332249 4.261878 0.000000 36 H 8.630443 6.780959 5.428344 4.509914 5.819172 37 H 6.599378 10.693912 7.232798 6.964308 10.051224 38 H 4.576850 12.497809 9.255632 8.835331 11.406533 39 H 2.671842 14.632233 11.594162 11.015838 13.117203 40 H 2.674210 13.300919 11.368308 10.294089 11.072105 41 H 4.594478 10.880477 8.940858 7.885359 8.953267 42 H 10.893359 4.585137 3.830339 4.538539 6.140805 43 H 10.707477 5.131678 2.760713 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609812 2.212513 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544378 6.333046 4.960388 4.305216 0.000000 41 H 4.111602 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078038 8.488090 10.397829 8.884577 43 H 3.317051 6.056970 7.692598 9.801951 9.050143 41 42 43 41 H 0.000000 42 H 6.518562 0.000000 43 H 6.678996 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963205099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000038 -0.000022 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3219 1004. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000726 0.000000127 0.000000284 2 9 -0.000001446 -0.000001362 0.000000707 3 9 -0.000001215 -0.000000105 -0.000000592 4 8 -0.000000072 -0.000000139 0.000000066 5 1 -0.000000084 -0.000000344 0.000000371 6 7 -0.000001085 -0.000000014 -0.000000618 7 7 -0.000001388 0.000000067 -0.000000858 8 7 -0.000000816 0.000000133 -0.000000661 9 7 0.000000465 0.000000159 0.000000050 10 7 0.000002106 0.000000677 0.000000409 11 6 -0.000001444 0.000000027 -0.000000793 12 6 -0.000000723 0.000000129 -0.000000502 13 6 -0.000000571 0.000000257 -0.000000576 14 6 -0.000000462 0.000000004 -0.000000192 15 6 -0.000000836 -0.000000480 0.000000031 16 6 -0.000000982 -0.000000715 0.000000261 17 6 -0.000001391 -0.000001043 0.000000412 18 6 -0.000001724 -0.000001115 0.000000195 19 6 -0.000001660 -0.000000694 -0.000000086 20 6 -0.000001254 -0.000000392 -0.000000213 21 6 -0.000000182 0.000000003 -0.000000152 22 6 0.000000348 0.000000149 0.000000057 23 6 0.000001207 0.000000246 0.000000399 24 6 0.000000912 0.000000265 0.000000275 25 6 0.000001221 0.000000351 0.000000274 26 6 0.000001734 0.000000454 0.000000434 27 6 0.000001965 0.000000552 0.000000494 28 6 0.000001681 0.000000513 0.000000318 29 6 0.000001142 0.000000424 0.000000182 30 6 0.000000932 0.000000310 0.000000126 31 6 0.000001885 0.000000623 0.000000414 32 1 -0.000001842 -0.000000108 -0.000000928 33 1 -0.000000327 0.000000183 -0.000000382 34 1 -0.000000709 -0.000000760 0.000000449 35 1 -0.000002047 -0.000001321 0.000000348 36 1 -0.000000417 0.000000060 -0.000000298 37 1 0.000001570 0.000000283 0.000000569 38 1 0.000001963 0.000000449 0.000000563 39 1 0.000002350 0.000000601 0.000000644 40 1 0.000000935 0.000000418 0.000000058 41 1 0.000000530 0.000000272 -0.000000010 42 1 -0.000000767 0.000000356 -0.000000831 43 1 -0.000000224 0.000000500 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 78 DE= 4.55D-13 DEPred=-2.87D-12 R=-1.59D-01 Trust test=-1.59D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00254 0.00394 0.00447 0.00643 Eigenvalues --- 0.01165 0.01512 0.01541 0.01712 0.01798 Eigenvalues --- 0.01815 0.01841 0.01947 0.02072 0.02075 Eigenvalues --- 0.02078 0.02118 0.02138 0.02144 0.02180 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02266 Eigenvalues --- 0.02366 0.02442 0.02462 0.02508 0.02527 Eigenvalues --- 0.02658 0.04249 0.04536 0.04975 0.05506 Eigenvalues --- 0.05665 0.06338 0.06621 0.07096 0.07426 Eigenvalues --- 0.07658 0.08441 0.09368 0.11637 0.12686 Eigenvalues --- 0.15038 0.15686 0.15814 0.15936 0.15982 Eigenvalues --- 0.15999 0.16007 0.16011 0.16054 0.16154 Eigenvalues --- 0.16216 0.16401 0.18810 0.21120 0.22045 Eigenvalues --- 0.22690 0.23004 0.23157 0.23692 0.23787 Eigenvalues --- 0.23854 0.24246 0.24656 0.24808 0.24995 Eigenvalues --- 0.25087 0.25327 0.25848 0.26050 0.26389 Eigenvalues --- 0.27674 0.28752 0.32179 0.33447 0.34342 Eigenvalues --- 0.34444 0.34865 0.34999 0.35243 0.35338 Eigenvalues --- 0.35368 0.35399 0.35450 0.35577 0.35835 Eigenvalues --- 0.35879 0.36039 0.36446 0.37017 0.40390 Eigenvalues --- 0.40638 0.41078 0.41384 0.42035 0.42501 Eigenvalues --- 0.43275 0.44495 0.44908 0.45765 0.46118 Eigenvalues --- 0.46622 0.46654 0.46892 0.47368 0.48870 Eigenvalues --- 0.49549 0.50941 0.51751 0.52448 0.52628 Eigenvalues --- 0.54079 0.54464 0.55019 0.56065 0.57268 Eigenvalues --- 0.60234 0.66221 1.26990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.59919494D-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= 7.54212287D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56710 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 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0.00920 D27 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00001 -0.00001 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00001 -0.00001 -2.17861 D44 1.02085 -0.00000 0.00000 -0.00000 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-3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11566 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00001 0.00001 0.00115 D79 -3.09000 0.00000 0.00000 0.00007 0.00007 -3.08992 D80 0.05219 0.00000 0.00000 0.00007 0.00007 0.05227 D81 0.06221 0.00000 0.00000 0.00008 0.00008 0.06229 D82 -3.07878 0.00000 0.00000 0.00007 0.00007 -3.07871 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-9.568727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199649 5.353763 7.722899 2 9 0 -0.353499 7.414142 1.484342 3 9 0 2.963315 10.151452 4.811901 4 8 0 2.740244 5.924221 5.048013 5 1 0 1.794798 5.733469 4.986837 6 7 0 5.151502 6.093389 1.618938 7 7 0 4.904639 8.153363 2.518833 8 7 0 4.749083 7.200242 3.462779 9 7 0 1.888301 7.724067 8.746886 10 7 0 -0.113392 9.155259 15.937401 11 6 0 5.144351 7.439308 1.435005 12 6 0 4.894502 5.982171 2.908596 13 6 0 4.423709 7.547753 4.821995 14 6 0 2.926491 7.315735 5.137598 15 6 0 2.019882 8.094279 4.129275 16 6 0 1.196836 7.390935 3.244493 17 6 0 0.432071 8.102574 2.332710 18 6 0 0.409468 9.498764 2.319986 19 6 0 1.253642 10.187281 3.171560 20 6 0 2.052437 9.486106 4.033079 21 6 0 2.575569 7.839581 6.472953 22 6 0 2.212786 7.118834 7.595195 23 6 0 1.762068 5.501674 9.342430 24 6 0 1.641624 6.846403 9.726003 25 6 0 1.267528 7.319211 11.067519 26 6 0 1.062572 6.428584 12.129270 27 6 0 0.707258 6.896655 13.384014 28 6 0 0.552449 8.273061 13.593232 29 6 0 0.757139 9.172971 12.538520 30 6 0 1.111688 8.694493 11.288472 31 6 0 0.185262 8.759829 14.886369 32 1 0 5.327099 7.908241 0.477504 33 1 0 4.805994 5.068087 3.477535 34 1 0 1.175383 6.308220 3.204885 35 1 0 -0.315110 9.996504 1.675634 36 1 0 2.591954 8.917318 6.599775 37 1 0 1.604509 4.619037 9.947616 38 1 0 1.182212 5.359798 11.989224 39 1 0 0.550393 6.202919 14.202533 40 1 0 0.636926 10.238023 12.704090 41 1 0 1.271500 9.382205 10.465739 42 1 0 4.678247 8.595873 4.964110 43 1 0 5.011922 6.930208 5.505250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048640 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791795 4.439291 4.573248 0.966435 0.000000 6 N 6.820471 5.662821 5.608124 4.195395 4.768621 7 N 6.499003 5.409679 3.608221 4.006299 4.649520 8 N 5.296954 5.476888 3.703882 2.859481 3.633452 9 N 2.600736 7.606988 4.746783 4.200823 4.255490 10 N 9.342353 14.559535 11.585994 11.711601 11.630335 11 C 7.249716 5.498128 4.849337 4.596634 5.171547 12 C 5.552895 5.623216 4.973425 3.036658 3.740201 13 C 4.263247 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522928 3.618176 2.363896 2.464174 2.521804 16 C 5.021138 2.345679 3.632860 2.790348 2.478006 17 C 6.303525 1.345655 4.092857 4.176811 3.809733 18 C 7.041111 2.371933 3.627365 5.064781 4.817538 19 C 6.706155 3.622142 2.369595 4.889248 4.839888 20 C 5.541904 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800575 2.873010 2.392943 2.693297 22 C 1.769734 6.634422 4.184112 2.862420 2.982865 23 C 1.684113 8.359588 6.602206 4.424635 4.361880 24 C 2.559647 8.498695 6.067834 4.892952 4.870501 25 C 3.989777 9.719775 7.073192 6.352113 6.306131 26 C 4.675927 10.783834 8.427126 7.294736 7.213438 27 C 6.054417 11.958060 9.442701 8.635252 8.546832 28 C 6.759910 12.173073 9.297978 9.128213 9.058863 29 C 6.313271 11.248193 8.094768 8.402070 8.362704 30 C 5.005741 9.995351 6.891823 7.019254 6.996064 31 C 8.183785 13.480188 10.542727 10.552812 10.476173 32 H 8.294700 5.790254 5.422773 5.614063 6.127059 33 H 4.989766 6.008090 5.569254 2.732524 3.433369 34 H 4.729965 2.553587 4.533170 2.448136 1.972148 35 H 8.027980 2.589722 4.539631 6.106686 5.795622 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125427 7.670041 5.196105 5.087976 38 H 4.385971 10.813477 8.811710 7.136277 7.039057 39 H 6.739938 12.807672 10.468862 9.416919 9.311175 40 H 7.149151 11.611976 8.228379 9.035947 9.010420 41 H 4.961147 9.336991 5.951459 6.592922 6.603445 42 H 4.926017 6.230870 2.320342 3.301608 4.063022 43 H 3.913058 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007199 6.933342 6.031605 0.000000 10 N 15.559966 14.361142 13.530778 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521206 12 C 1.319711 2.205922 1.346091 6.793900 14.314232 13 C 3.592274 2.429529 1.440174 4.675911 12.112869 14 C 4.338868 3.387126 2.477943 3.777768 11.369278 15 C 4.484686 3.304367 2.948230 4.634296 12.046093 16 C 4.468270 3.854306 3.564053 5.555667 12.881749 17 C 5.178738 4.476727 4.552785 6.588287 13.656254 18 C 5.880046 4.696403 5.041968 6.829461 13.631777 19 C 5.862074 4.229971 4.607095 6.128170 12.880238 20 C 5.190647 3.493451 3.580827 5.035047 12.104261 21 C 5.765942 4.599792 3.767501 2.378330 9.926595 22 C 6.738193 5.838303 4.849361 1.340891 8.896657 23 C 8.455219 7.966724 6.810117 2.304266 7.769148 24 C 8.866273 8.018648 7.000678 1.337840 6.855097 25 C 10.289003 9.327616 8.364655 2.436105 5.384585 26 C 11.282677 10.492704 9.449545 3.714920 4.829027 27 C 12.602125 11.715352 10.717249 4.856174 3.506357 28 C 13.010995 11.899504 11.017657 5.056972 2.591668 29 C 12.166821 10.891992 10.109222 4.213708 3.508636 30 C 10.797488 9.570051 8.758134 2.829225 4.829665 31 C 14.415206 13.251274 12.399967 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957785 16.436617 33 H 2.150582 3.232300 2.132965 6.582797 14.005484 34 H 4.286129 4.216938 3.692363 5.764257 13.110436 35 H 6.717244 5.599458 6.054669 7.747360 14.287980 36 H 6.271730 4.752497 4.176398 2.555203 9.724545 37 H 9.171791 8.863923 7.655330 3.341183 7.707530 38 H 11.128174 10.552193 9.423910 4.074443 5.627807 39 H 13.398846 12.620322 11.574367 5.819620 3.488078 40 H 12.666491 11.238267 10.561240 4.852358 3.491369 41 H 10.204736 8.824006 8.117636 2.466642 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986902 43 H 3.977836 3.228979 2.076943 4.571151 11.834249 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258820 1.547610 0.000000 15 C 4.177366 3.770212 2.560651 1.563581 0.000000 16 C 4.342748 3.971168 3.595248 2.565386 1.398191 17 C 4.842662 4.974037 4.736827 3.835185 2.397678 18 C 5.238670 5.729609 5.116700 4.363480 2.799918 19 C 5.069970 5.568479 4.443013 3.861283 2.425902 20 C 4.527616 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422082 22 C 6.829694 5.517954 3.572505 2.566696 3.605732 23 C 8.815988 7.171976 5.630729 4.725179 5.827955 24 C 9.020049 7.602970 5.681654 4.787966 5.746619 25 C 10.384099 9.028324 7.001449 6.157608 7.021823 26 C 11.491292 9.995189 8.120717 7.290042 8.227448 27 C 12.757785 11.318289 9.356500 8.550088 9.423771 28 C 13.023179 11.758531 9.614953 8.834608 9.578716 29 C 12.064048 10.956022 8.696541 7.932784 8.571668 30 C 10.720479 9.585859 7.355258 6.559553 7.241489 31 C 14.397067 13.166600 10.987501 10.229285 10.932696 32 H 1.081713 3.131628 4.452040 5.275458 4.930287 33 H 3.147873 1.080312 2.846482 3.367530 4.164735 34 H 4.490494 3.745123 3.834463 2.795862 2.181211 35 H 6.033479 6.691421 6.192929 5.447907 3.884714 36 H 5.947612 5.248011 2.896815 2.194298 2.666088 37 H 9.641004 7.888599 6.541961 5.670634 6.789913 38 H 11.463614 9.829866 8.164780 7.335733 8.364082 39 H 13.625083 12.102604 10.237463 9.437015 10.354089 40 H 12.455599 11.497431 9.149027 8.428148 8.946264 41 H 10.016386 9.044158 6.719635 5.949654 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539087 4.669620 4.969106 4.261265 2.989598 22 C 4.476026 5.642024 6.061671 5.468443 4.279995 23 C 6.408872 7.594060 8.192740 7.764860 6.644488 24 C 6.519534 7.596168 7.962557 7.367002 6.288576 25 C 7.823675 8.809571 9.055719 8.400726 7.402355 26 C 8.937752 9.958532 10.299252 9.716217 8.710717 27 C 10.163360 11.120309 11.369800 10.743415 9.795649 28 C 10.406238 11.262456 11.340585 10.619188 9.752844 29 C 9.473538 10.266936 10.229636 9.434791 8.609203 30 C 8.149363 9.000995 9.031816 8.254261 7.358830 31 C 11.765646 12.573275 12.590086 11.849717 11.036653 32 H 4.998289 5.238401 5.487039 5.389342 5.084799 33 H 4.298365 5.445175 6.348248 6.238507 5.235417 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941334 4.851468 4.839206 3.893140 2.683752 37 H 7.265086 8.455556 9.133487 8.777436 7.672727 38 H 8.977531 10.066469 10.546200 10.052905 9.004663 39 H 11.041192 12.021455 12.331965 11.749556 10.791350 40 H 9.894614 10.590922 10.412869 9.552593 8.817906 41 H 7.491137 8.275763 8.192068 7.338496 6.480723 42 H 4.065609 5.019723 5.101870 4.180160 2.924759 43 H 4.458494 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527179 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985515 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792918 29 C 6.471145 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853321 10.012241 11.356737 33 H 4.650645 5.280665 6.621970 7.226272 8.671572 34 H 3.871157 4.583462 6.218053 6.559879 7.927901 35 H 6.001883 7.050705 9.126770 8.863429 9.893439 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206450 4.843943 2.713278 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952548 6.189788 5.916055 4.624014 3.405215 41 H 4.474665 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896505 6.103102 5.912474 7.107353 43 H 2.774747 3.498373 5.227448 5.401915 6.716446 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495568 13.745698 13.962546 12.959636 11.630344 33 H 9.524531 10.875736 11.432053 10.739867 9.370670 34 H 8.925910 10.206864 10.590864 9.772332 8.428685 35 H 11.131332 12.154853 12.072782 10.946698 9.804980 36 H 6.253649 7.325371 7.313214 6.220980 4.921862 37 H 2.885788 4.219175 5.267754 5.307460 4.318577 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313228 9.463132 9.570170 8.548673 7.261379 43 H 7.728300 8.978094 9.333038 8.520566 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850744 4.163917 0.000000 34 H 11.976969 5.218756 3.846245 0.000000 35 H 13.277923 6.134401 7.332246 4.261879 0.000000 36 H 8.630447 6.780962 5.428345 4.509916 5.819177 37 H 6.599371 10.693902 7.232780 6.964331 10.051257 38 H 4.576851 12.497774 9.255579 8.835393 11.406627 39 H 2.671842 14.632206 11.594118 11.015896 13.117300 40 H 2.674210 13.300940 11.368319 10.294085 11.072106 41 H 4.594478 10.880501 8.940876 7.885343 8.953248 42 H 10.893347 4.585137 3.830339 4.538533 6.140803 43 H 10.707453 5.131678 2.760712 4.516368 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609802 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544391 6.333038 4.960388 4.305216 0.000000 41 H 4.111618 4.802823 4.302178 4.958979 2.478976 42 H 2.670458 7.078023 8.488031 10.397781 8.884606 43 H 3.317052 6.056945 7.692515 9.801883 9.050167 41 42 43 41 H 0.000000 42 H 6.518602 0.000000 43 H 6.679034 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167036 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959794037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000071 0.000041 -0.000024 Rot= 1.000000 -0.000001 0.000000 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2295 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3453 2648. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000815 0.000000157 0.000000329 2 9 -0.000001463 -0.000001374 0.000000687 3 9 -0.000001259 -0.000000147 -0.000000620 4 8 -0.000000028 -0.000000026 0.000000002 5 1 -0.000000153 -0.000000362 0.000000339 6 7 -0.000001042 0.000000055 -0.000000692 7 7 -0.000001324 0.000000049 -0.000000819 8 7 -0.000000826 0.000000160 -0.000000687 9 7 0.000000489 0.000000215 0.000000053 10 7 0.000002109 0.000000665 0.000000370 11 6 -0.000001516 -0.000000068 -0.000000805 12 6 -0.000000733 0.000000180 -0.000000463 13 6 -0.000000631 0.000000280 -0.000000603 14 6 -0.000000420 -0.000000124 -0.000000156 15 6 -0.000000866 -0.000000436 0.000000024 16 6 -0.000000943 -0.000000753 0.000000304 17 6 -0.000001348 -0.000000963 0.000000432 18 6 -0.000001694 -0.000001080 0.000000242 19 6 -0.000001745 -0.000000807 -0.000000162 20 6 -0.000001163 -0.000000351 -0.000000157 21 6 -0.000000165 0.000000103 -0.000000273 22 6 0.000000242 0.000000013 0.000000131 23 6 0.000001188 0.000000217 0.000000341 24 6 0.000000967 0.000000255 0.000000340 25 6 0.000001208 0.000000394 0.000000240 26 6 0.000001712 0.000000469 0.000000440 27 6 0.000001930 0.000000547 0.000000488 28 6 0.000001690 0.000000485 0.000000306 29 6 0.000001173 0.000000422 0.000000195 30 6 0.000000953 0.000000277 0.000000097 31 6 0.000001870 0.000000652 0.000000498 32 1 -0.000001845 -0.000000112 -0.000000919 33 1 -0.000000331 0.000000152 -0.000000370 34 1 -0.000000724 -0.000000763 0.000000440 35 1 -0.000002041 -0.000001326 0.000000369 36 1 -0.000000413 0.000000084 -0.000000275 37 1 0.000001551 0.000000257 0.000000553 38 1 0.000001917 0.000000445 0.000000586 39 1 0.000002336 0.000000602 0.000000642 40 1 0.000000947 0.000000432 0.000000067 41 1 0.000000548 0.000000277 0.000000002 42 1 -0.000000766 0.000000367 -0.000000833 43 1 -0.000000206 0.000000482 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000032 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 DE= -1.36D-11 DEPred=-9.57D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00263 0.00377 0.00448 0.00627 Eigenvalues --- 0.01161 0.01510 0.01547 0.01710 0.01799 Eigenvalues --- 0.01824 0.01837 0.01918 0.02067 0.02075 Eigenvalues --- 0.02077 0.02122 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02266 Eigenvalues --- 0.02385 0.02444 0.02464 0.02507 0.02524 Eigenvalues --- 0.02645 0.04248 0.04505 0.04979 0.05504 Eigenvalues --- 0.05655 0.06295 0.06613 0.07125 0.07426 Eigenvalues --- 0.07661 0.08442 0.09353 0.11679 0.12685 Eigenvalues --- 0.15068 0.15654 0.15814 0.15942 0.15978 Eigenvalues --- 0.16000 0.16008 0.16013 0.16053 0.16149 Eigenvalues --- 0.16208 0.16393 0.18814 0.21014 0.22046 Eigenvalues --- 0.22693 0.23009 0.23171 0.23696 0.23736 Eigenvalues --- 0.23847 0.24241 0.24683 0.24794 0.24986 Eigenvalues --- 0.25073 0.25338 0.25850 0.26028 0.26389 Eigenvalues --- 0.27690 0.28760 0.32209 0.33493 0.34328 Eigenvalues --- 0.34446 0.34855 0.35000 0.35241 0.35337 Eigenvalues --- 0.35367 0.35399 0.35450 0.35578 0.35836 Eigenvalues --- 0.35876 0.36048 0.36337 0.37006 0.40402 Eigenvalues --- 0.40574 0.41057 0.41357 0.42035 0.42502 Eigenvalues --- 0.43288 0.44477 0.44888 0.45768 0.46047 Eigenvalues --- 0.46617 0.46656 0.46877 0.47401 0.48841 Eigenvalues --- 0.49532 0.51003 0.51726 0.52447 0.52604 Eigenvalues --- 0.54087 0.54471 0.54998 0.56059 0.57304 Eigenvalues --- 0.60256 0.66295 1.26982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.60177725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43097 0.56903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 -0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 0.00000 3.18251 R3 2.54292 0.00000 -0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 -0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 -0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 -0.00000 -0.00000 -0.00000 2.65842 R7 2.56710 -0.00000 -0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 -0.00000 0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 -0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 -0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 0.00000 2.95474 R22 2.79062 0.00000 -0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 -0.00000 0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 0.00000 1.90581 A3 1.78727 -0.00000 -0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 -0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 -0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 -0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 -0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 -0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 -0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 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0.00000 2.10890 A60 2.06934 -0.00000 -0.00000 0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 -0.00000 0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 -0.00000 0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 -0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D1 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 -0.00000 0.00000 -0.00000 0.00078 D4 3.13609 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0.00000 0.00000 0.00000 0.07395 D59 3.13880 0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 -0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 -0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 -0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00001 0.00000 0.00001 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 -0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 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0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.166165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199669 5.353761 7.722902 2 9 0 -0.353516 7.414123 1.484369 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794820 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518822 8 7 0 4.749088 7.200251 3.462770 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113411 9.155267 15.937390 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547761 4.821988 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409447 9.498749 2.320007 19 6 0 1.253625 10.187271 3.171573 20 6 0 2.052431 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762081 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062521 6.428582 12.129256 27 6 0 0.707202 6.896656 13.383998 28 6 0 0.552440 8.273065 13.593225 29 6 0 0.757181 9.172976 12.538525 30 6 0 1.111734 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886360 32 1 0 5.327079 7.908252 0.477491 33 1 0 4.806014 5.068097 3.477527 34 1 0 1.175385 6.308210 3.204900 35 1 0 -0.315141 9.996485 1.675663 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604524 4.619035 9.947617 38 1 0 1.182120 5.359793 11.989203 39 1 0 0.550296 6.202918 14.202508 40 1 0 0.637004 10.238032 12.704102 41 1 0 1.271585 9.382210 10.465755 42 1 0 4.678252 8.595882 4.964101 43 1 0 5.011939 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768618 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559500 11.585991 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740199 13 C 4.263255 5.829196 2.985312 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303514 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870499 25 C 3.989777 9.719749 7.073191 6.352115 6.306129 26 C 4.675928 10.783787 8.427128 7.294737 7.213429 27 C 6.054418 11.958012 9.442702 8.635253 8.546823 28 C 6.759911 12.173042 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362708 30 C 5.005742 9.995343 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542724 10.552814 10.476171 32 H 8.294704 5.790261 5.422768 5.614061 6.127054 33 H 4.989774 6.008099 5.569252 2.732525 3.433369 34 H 4.729955 2.553587 4.533170 2.448137 1.972143 35 H 8.027967 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196106 5.087973 38 H 4.385973 10.813417 8.811716 7.136280 7.039042 39 H 6.739939 12.807613 10.468864 9.416920 9.311163 40 H 7.149152 11.611976 8.228371 9.035948 9.010428 41 H 4.961147 9.337002 5.951451 6.592923 6.603457 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854309 3.564057 5.555654 12.881728 17 C 5.178745 4.476731 4.552790 6.588272 13.656225 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492719 9.449563 3.714921 4.829028 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056972 2.591668 29 C 12.166819 10.891987 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758130 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717253 5.599463 6.054675 7.747341 14.287939 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171799 8.863929 7.655338 3.341183 7.707534 38 H 11.128198 10.552217 9.423938 4.074446 5.627806 39 H 13.398866 12.620341 11.574390 5.819621 3.488078 40 H 12.666482 11.238254 10.561229 4.852355 3.491369 41 H 10.204724 8.823990 8.117621 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021813 26 C 11.491306 9.995207 8.120738 7.290044 8.227433 27 C 12.757798 11.318306 9.356519 8.550089 9.423756 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696538 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559551 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829893 8.164811 7.335739 8.364064 39 H 13.625101 12.102627 10.237488 9.437018 10.354070 40 H 12.455589 11.497423 9.149016 8.428144 8.946261 41 H 10.016373 9.044146 6.719617 5.949650 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823658 8.809548 9.055696 8.400708 7.402345 26 C 8.937724 9.958494 10.299214 9.716190 8.710702 27 C 10.163332 11.120270 11.369760 10.743386 9.795633 28 C 10.406219 11.262429 11.340556 10.619166 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000987 9.031806 8.254251 7.358824 31 C 11.765626 12.573247 12.590055 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084798 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977495 10.066420 10.546152 10.052873 9.004647 39 H 11.041157 12.021407 12.331916 11.749522 10.791332 40 H 9.894612 10.590920 10.412864 9.552586 8.817900 41 H 7.491143 8.275772 8.192074 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222594 32 H 6.597046 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206455 4.843945 2.713278 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912483 7.107362 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630339 33 H 9.524551 10.875755 11.432063 10.739868 9.370669 34 H 8.925882 10.206836 10.590847 9.772325 8.428681 35 H 11.131285 12.154803 12.072745 10.946680 9.804967 36 H 6.253651 7.325372 7.313212 6.220975 4.921856 37 H 2.885789 4.219177 5.267758 5.307464 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313251 9.463153 9.570179 8.548668 7.261372 43 H 7.728333 8.978124 9.333053 8.520565 7.195146 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218760 3.846254 0.000000 35 H 13.277884 6.134409 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599375 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497793 9.255610 8.835356 11.406569 39 H 2.671842 14.632222 11.594143 11.015861 13.117240 40 H 2.674210 13.300928 11.368313 10.294085 11.072100 41 H 4.594478 10.880487 8.940866 7.885351 8.953254 42 H 10.893355 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544384 6.333043 4.960388 4.305216 0.000000 41 H 4.111609 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488066 10.397810 8.884590 43 H 3.317051 6.056960 7.692563 9.801923 9.050154 41 42 43 41 H 0.000000 42 H 6.518580 0.000000 43 H 6.679013 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961852421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000040 -0.000023 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2904 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1951 1835. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000775 0.000000113 0.000000296 2 9 -0.000001450 -0.000001362 0.000000716 3 9 -0.000001218 -0.000000097 -0.000000577 4 8 -0.000000112 -0.000000119 0.000000069 5 1 -0.000000062 -0.000000349 0.000000357 6 7 -0.000001088 -0.000000003 -0.000000608 7 7 -0.000001339 0.000000080 -0.000000834 8 7 -0.000000858 0.000000158 -0.000000654 9 7 0.000000471 0.000000174 0.000000069 10 7 0.000002096 0.000000682 0.000000423 11 6 -0.000001471 -0.000000013 -0.000000798 12 6 -0.000000704 0.000000115 -0.000000538 13 6 -0.000000555 0.000000275 -0.000000610 14 6 -0.000000431 -0.000000080 -0.000000152 15 6 -0.000000897 -0.000000384 -0.000000053 16 6 -0.000000957 -0.000000736 0.000000293 17 6 -0.000001390 -0.000001066 0.000000410 18 6 -0.000001745 -0.000001081 0.000000207 19 6 -0.000001645 -0.000000705 -0.000000090 20 6 -0.000001242 -0.000000441 -0.000000217 21 6 -0.000000182 0.000000043 -0.000000126 22 6 0.000000310 0.000000125 0.000000022 23 6 0.000001173 0.000000241 0.000000407 24 6 0.000000961 0.000000262 0.000000235 25 6 0.000001211 0.000000337 0.000000285 26 6 0.000001726 0.000000449 0.000000467 27 6 0.000001957 0.000000541 0.000000495 28 6 0.000001667 0.000000535 0.000000355 29 6 0.000001148 0.000000416 0.000000181 30 6 0.000000920 0.000000353 0.000000150 31 6 0.000001917 0.000000592 0.000000342 32 1 -0.000001846 -0.000000104 -0.000000915 33 1 -0.000000325 0.000000183 -0.000000384 34 1 -0.000000703 -0.000000753 0.000000447 35 1 -0.000002031 -0.000001321 0.000000343 36 1 -0.000000411 0.000000055 -0.000000302 37 1 0.000001567 0.000000281 0.000000558 38 1 0.000001948 0.000000459 0.000000578 39 1 0.000002352 0.000000605 0.000000633 40 1 0.000000939 0.000000413 0.000000052 41 1 0.000000532 0.000000269 -0.000000004 42 1 -0.000000784 0.000000350 -0.000000831 43 1 -0.000000227 0.000000510 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000010 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 80 DE= 9.09D-13 DEPred=-1.17D-11 R=-7.80D-02 Trust test=-7.80D-02 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00255 0.00393 0.00448 0.00652 Eigenvalues --- 0.01168 0.01511 0.01543 0.01711 0.01798 Eigenvalues --- 0.01815 0.01840 0.01948 0.02072 0.02075 Eigenvalues --- 0.02079 0.02117 0.02138 0.02144 0.02180 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02265 Eigenvalues --- 0.02368 0.02444 0.02462 0.02509 0.02527 Eigenvalues --- 0.02659 0.04247 0.04527 0.04981 0.05505 Eigenvalues --- 0.05664 0.06348 0.06623 0.07101 0.07428 Eigenvalues --- 0.07660 0.08441 0.09372 0.11621 0.12684 Eigenvalues --- 0.15033 0.15685 0.15827 0.15937 0.15983 Eigenvalues --- 0.15999 0.16008 0.16012 0.16053 0.16154 Eigenvalues --- 0.16218 0.16406 0.18835 0.21102 0.22045 Eigenvalues --- 0.22693 0.23001 0.23157 0.23700 0.23793 Eigenvalues --- 0.23854 0.24265 0.24673 0.24822 0.25001 Eigenvalues --- 0.25094 0.25333 0.25849 0.26044 0.26395 Eigenvalues --- 0.27685 0.28754 0.32190 0.33436 0.34346 Eigenvalues --- 0.34439 0.34864 0.35000 0.35243 0.35338 Eigenvalues --- 0.35368 0.35399 0.35451 0.35579 0.35837 Eigenvalues --- 0.35879 0.36040 0.36457 0.37015 0.40415 Eigenvalues --- 0.40646 0.41120 0.41374 0.42052 0.42502 Eigenvalues --- 0.43276 0.44492 0.44921 0.45763 0.46155 Eigenvalues --- 0.46624 0.46658 0.46897 0.47403 0.48883 Eigenvalues --- 0.49557 0.50995 0.51758 0.52458 0.52721 Eigenvalues --- 0.54084 0.54459 0.55024 0.56035 0.57262 Eigenvalues --- 0.60227 0.66256 1.26986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.58758102D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68655 0.31345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 0.00000 -0.00000 0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 -0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 0.00000 2.59034 R5 1.82630 -0.00000 -0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 0.00000 2.56709 R8 2.49389 -0.00000 -0.00000 0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 -0.00000 0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 -0.00000 0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 -0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 -0.00000 0.00000 2.19585 R16 2.04414 0.00000 -0.00000 0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 -0.00000 -0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 -0.00000 0.00000 -0.00000 2.06508 R21 2.95474 0.00000 -0.00000 0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 -0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 -0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 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D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.961468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353762 7.722902 2 9 0 -0.353510 7.414129 1.484361 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733465 4.986839 6 7 0 5.151502 6.093396 1.618930 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439315 1.434996 12 6 0 4.894509 5.982178 2.908590 13 6 0 4.423716 7.547759 4.821990 14 6 0 2.926501 7.315734 5.137598 15 6 0 2.019883 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409453 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575580 7.839580 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062537 6.428582 12.129261 27 6 0 0.707219 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757167 9.172975 12.538523 30 6 0 1.111720 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327084 7.908248 0.477494 33 1 0 4.806007 5.068094 3.477529 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315131 9.996491 1.675655 36 1 0 2.591963 8.917317 6.599776 37 1 0 1.604521 4.619035 9.947617 38 1 0 1.182149 5.359794 11.989210 39 1 0 0.550326 6.202919 14.202515 40 1 0 0.636978 10.238029 12.704097 41 1 0 1.271558 9.382208 10.465750 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011934 6.930216 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820475 5.662827 5.608122 4.195394 4.768618 7 N 6.499006 5.409682 3.608218 4.006297 4.649517 8 N 5.296959 5.476892 3.703880 2.859480 3.633450 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630333 11 C 7.249719 5.498133 4.849334 4.596632 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263252 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632859 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064780 4.817536 19 C 6.706150 3.622142 2.369595 4.889247 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634414 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424637 4.361879 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783801 8.427128 7.294737 7.213432 27 C 6.054418 11.958026 9.442701 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128214 9.058861 29 C 6.313271 11.248183 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480163 10.542724 10.552813 10.476171 32 H 8.294702 5.790258 5.422770 5.614061 6.127056 33 H 4.989771 6.008096 5.569253 2.732524 3.433368 34 H 4.729959 2.553587 4.533170 2.448136 1.972144 35 H 8.027972 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670041 5.196106 5.087974 38 H 4.385973 10.813435 8.811714 7.136280 7.039047 39 H 6.739939 12.807630 10.468863 9.416920 9.311167 40 H 7.149151 11.611975 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951453 6.592922 6.603453 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675915 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854308 3.564056 5.555658 12.881733 17 C 5.178743 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041971 6.829450 13.631754 19 C 5.862076 4.229972 4.607097 6.128162 12.880220 20 C 5.190648 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838305 4.849364 1.340891 8.896657 23 C 8.455224 7.966728 6.810123 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829028 27 C 12.602135 11.715362 10.717261 4.856174 3.506357 28 C 13.010999 11.899508 11.017662 5.056972 2.591668 29 C 12.166819 10.891989 10.109220 4.213707 3.508636 30 C 10.797485 9.570047 8.758131 2.829223 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005491 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717251 5.599462 6.054673 7.747347 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724542 37 H 9.171796 8.863927 7.655336 3.341183 7.707533 38 H 11.128191 10.552210 9.423930 4.074445 5.627806 39 H 13.398860 12.620336 11.574383 5.819620 3.488078 40 H 12.666485 11.238259 10.561233 4.852356 3.491369 41 H 10.204728 8.823995 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977835 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729613 5.116701 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171982 5.630736 4.725180 5.827949 24 C 9.020053 7.602975 5.681660 4.787967 5.746614 25 C 10.384102 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318301 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585857 7.355255 6.559551 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834465 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541967 5.670634 6.789908 38 H 11.463630 9.829885 8.164802 7.335737 8.364070 39 H 13.625095 12.102620 10.237481 9.437017 10.354076 40 H 12.455592 11.497426 9.149019 8.428145 8.946261 41 H 10.016377 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192728 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400713 7.402348 26 C 8.937732 9.958505 10.299225 9.716198 8.710706 27 C 10.163340 11.120282 11.369772 10.743394 9.795638 28 C 10.406224 11.262436 11.340564 10.619172 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000989 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590063 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389344 5.084799 33 H 4.298370 5.445179 6.348252 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133475 8.777427 7.672722 38 H 8.977506 10.066435 10.546167 10.052882 9.004652 39 H 11.041167 12.021421 12.331931 11.749531 10.791337 40 H 9.894612 10.590919 10.412864 9.552587 8.817901 41 H 7.491140 8.275768 8.192071 7.338495 6.480722 42 H 4.065611 5.019725 5.101872 4.180160 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477413 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126755 8.863413 9.893418 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696265 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959633 11.630340 33 H 9.524545 10.875749 11.432060 10.739867 9.370669 34 H 8.925890 10.206844 10.590852 9.772326 8.428682 35 H 11.131299 12.154818 12.072755 10.946684 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463147 9.570177 8.548670 7.261375 43 H 7.728324 8.978115 9.333049 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976956 5.218759 3.846251 0.000000 35 H 13.277895 6.134407 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599375 10.693906 7.232787 6.964322 10.051241 38 H 4.576851 12.497788 9.255601 8.835368 11.406587 39 H 2.671842 14.632217 11.594136 11.015872 13.117258 40 H 2.674210 13.300932 11.368315 10.294084 11.072100 41 H 4.594478 10.880492 8.940869 7.885347 8.953251 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488056 10.397802 8.884596 43 H 3.317052 6.056956 7.692549 9.801911 9.050159 41 42 43 41 H 0.000000 42 H 6.518587 0.000000 43 H 6.679020 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961324450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000012 0.000007 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2868. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2618 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2868. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2714 1737. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000766 0.000000139 0.000000330 2 9 -0.000001451 -0.000001366 0.000000713 3 9 -0.000001184 -0.000000071 -0.000000554 4 8 -0.000000099 -0.000000101 0.000000074 5 1 -0.000000082 -0.000000365 0.000000353 6 7 -0.000001085 0.000000015 -0.000000632 7 7 -0.000001352 0.000000051 -0.000000812 8 7 -0.000000846 0.000000169 -0.000000669 9 7 0.000000482 0.000000180 0.000000023 10 7 0.000002095 0.000000681 0.000000417 11 6 -0.000001467 -0.000000024 -0.000000805 12 6 -0.000000710 0.000000141 -0.000000508 13 6 -0.000000565 0.000000259 -0.000000624 14 6 -0.000000418 -0.000000017 -0.000000168 15 6 -0.000000879 -0.000000484 -0.000000015 16 6 -0.000000950 -0.000000727 0.000000301 17 6 -0.000001381 -0.000001056 0.000000412 18 6 -0.000001756 -0.000001118 0.000000196 19 6 -0.000001687 -0.000000594 -0.000000130 20 6 -0.000001248 -0.000000494 -0.000000213 21 6 -0.000000192 0.000000032 -0.000000136 22 6 0.000000300 0.000000103 0.000000060 23 6 0.000001188 0.000000218 0.000000357 24 6 0.000000958 0.000000263 0.000000230 25 6 0.000001211 0.000000360 0.000000280 26 6 0.000001710 0.000000433 0.000000497 27 6 0.000001933 0.000000605 0.000000514 28 6 0.000001657 0.000000525 0.000000393 29 6 0.000001154 0.000000384 0.000000226 30 6 0.000000933 0.000000371 0.000000146 31 6 0.000001939 0.000000568 0.000000274 32 1 -0.000001848 -0.000000105 -0.000000915 33 1 -0.000000322 0.000000173 -0.000000381 34 1 -0.000000706 -0.000000744 0.000000446 35 1 -0.000002029 -0.000001321 0.000000356 36 1 -0.000000410 0.000000052 -0.000000301 37 1 0.000001567 0.000000281 0.000000565 38 1 0.000001938 0.000000446 0.000000566 39 1 0.000002342 0.000000605 0.000000612 40 1 0.000000953 0.000000413 0.000000047 41 1 0.000000547 0.000000267 -0.000000002 42 1 -0.000000782 0.000000345 -0.000000830 43 1 -0.000000223 0.000000510 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000018 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 81 DE= 2.23D-11 DEPred=-1.96D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00080 0.00261 0.00383 0.00448 0.00624 Eigenvalues --- 0.01161 0.01513 0.01546 0.01711 0.01799 Eigenvalues --- 0.01819 0.01841 0.01918 0.02069 0.02075 Eigenvalues --- 0.02077 0.02124 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02199 0.02211 0.02217 0.02270 Eigenvalues --- 0.02381 0.02444 0.02465 0.02508 0.02525 Eigenvalues --- 0.02646 0.04245 0.04507 0.04977 0.05504 Eigenvalues --- 0.05658 0.06299 0.06616 0.07130 0.07427 Eigenvalues --- 0.07659 0.08442 0.09361 0.11723 0.12684 Eigenvalues --- 0.15071 0.15661 0.15812 0.15944 0.15979 Eigenvalues --- 0.16000 0.16007 0.16011 0.16054 0.16156 Eigenvalues --- 0.16217 0.16404 0.18817 0.21032 0.22046 Eigenvalues --- 0.22691 0.23008 0.23177 0.23690 0.23762 Eigenvalues --- 0.23844 0.24257 0.24675 0.24792 0.24986 Eigenvalues --- 0.25074 0.25342 0.25849 0.26036 0.26398 Eigenvalues --- 0.27685 0.28763 0.32232 0.33510 0.34337 Eigenvalues --- 0.34472 0.34857 0.35002 0.35242 0.35338 Eigenvalues --- 0.35367 0.35399 0.35451 0.35578 0.35837 Eigenvalues --- 0.35877 0.36050 0.36360 0.37006 0.40388 Eigenvalues --- 0.40566 0.40995 0.41395 0.42027 0.42501 Eigenvalues --- 0.43276 0.44442 0.44885 0.45766 0.46144 Eigenvalues --- 0.46626 0.46654 0.46887 0.47370 0.48891 Eigenvalues --- 0.49548 0.50984 0.51729 0.52446 0.52650 Eigenvalues --- 0.54108 0.54473 0.54990 0.56043 0.57304 Eigenvalues --- 0.60269 0.66351 1.26973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.53145179D-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= 8.00234213D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.86532 -0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76280 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 0.00000 0.00000 0.00000 0.00000 1.02085 D45 0.09630 -0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 -0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22988 -0.00000 0.00000 -0.00001 -0.00001 2.22987 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90141 D51 -3.10824 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02806 D58 0.07395 0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00005 -0.00005 -3.09000 D80 0.05224 -0.00000 0.00000 -0.00005 -0.00005 0.05219 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.986595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199685 5.353760 7.722906 2 9 0 -0.353528 7.414103 1.484389 3 9 0 2.963309 10.151449 4.811896 4 8 0 2.740283 5.924218 5.048017 5 1 0 1.794839 5.733455 4.986843 6 7 0 5.151502 6.093413 1.618917 7 7 0 4.904627 8.153384 2.518815 8 7 0 4.749090 7.200261 3.462763 9 7 0 1.888319 7.724064 8.746887 10 7 0 -0.113425 9.155273 15.937382 11 6 0 5.144335 7.439332 1.434985 12 6 0 4.894516 5.982192 2.908578 13 6 0 4.423726 7.547769 4.821982 14 6 0 2.926514 7.315733 5.137600 15 6 0 2.019884 8.094267 4.129288 16 6 0 1.196832 7.390914 3.244518 17 6 0 0.432048 8.102544 2.332745 18 6 0 0.409431 9.498734 2.320019 19 6 0 1.253612 10.187261 3.171580 20 6 0 2.052425 9.486094 4.033088 21 6 0 2.575595 7.839578 6.472956 22 6 0 2.212812 7.118830 7.595199 23 6 0 1.762091 5.501671 9.342434 24 6 0 1.641636 6.846400 9.726003 25 6 0 1.267530 7.319211 11.067516 26 6 0 1.062476 6.428580 12.129245 27 6 0 0.707154 6.896656 13.383985 28 6 0 0.552433 8.273068 13.593221 29 6 0 0.757219 9.172981 12.538530 30 6 0 1.111776 8.694500 11.288486 31 6 0 0.185236 8.759840 14.886354 32 1 0 5.327068 7.908267 0.477482 33 1 0 4.806023 5.068107 3.477518 34 1 0 1.175387 6.308199 3.204912 35 1 0 -0.315162 9.996466 1.675678 36 1 0 2.591975 8.917315 6.599777 37 1 0 1.604538 4.619033 9.947619 38 1 0 1.182040 5.359788 11.989185 39 1 0 0.550211 6.202916 14.202486 40 1 0 0.637075 10.238039 12.704114 41 1 0 1.271661 9.382214 10.465770 42 1 0 4.678253 8.595891 4.964095 43 1 0 5.011953 6.930231 5.505232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048617 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439284 4.573249 0.966435 0.000000 6 N 6.820483 5.662833 5.608116 4.195394 4.768614 7 N 6.499013 5.409692 3.608212 4.006299 4.649516 8 N 5.296967 5.476897 3.703875 2.859480 3.633448 9 N 2.600736 7.606959 4.746784 4.200824 4.255489 10 N 9.342355 14.559475 11.585988 11.711602 11.630332 11 C 7.249726 5.498142 4.849328 4.596634 5.171541 12 C 5.552909 5.623224 4.973418 3.036657 3.740195 13 C 4.263261 5.829197 2.985309 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522919 3.618176 2.363896 2.464174 2.521801 16 C 5.021122 2.345679 3.632860 2.790348 2.477998 17 C 6.303506 1.345655 4.092857 4.176812 3.809727 18 C 7.041094 2.371933 3.627365 5.064781 4.817533 19 C 6.706143 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693300 22 C 1.769733 6.634401 4.184113 2.862422 2.982866 23 C 1.684113 8.359551 6.602207 4.424638 4.361876 24 C 2.559647 8.498657 6.067835 4.892954 4.870499 25 C 3.989778 9.719729 7.073190 6.352115 6.306128 26 C 4.675928 10.783750 8.427130 7.294738 7.213422 27 C 6.054419 11.957975 9.442702 8.635254 8.546817 28 C 6.759911 12.173019 9.297974 9.128214 9.058860 29 C 6.313272 11.248175 8.094759 8.402071 8.362714 30 C 5.005742 9.995341 6.891814 7.019256 6.996075 31 C 8.183787 13.480130 10.542721 10.552814 10.476170 32 H 8.294709 5.790270 5.422763 5.614063 6.127054 33 H 4.989781 6.008096 5.569248 2.732522 3.433363 34 H 4.729948 2.553586 4.533171 2.448137 1.972138 35 H 8.027959 2.589722 4.539631 6.106686 5.795617 36 H 3.756892 6.091209 2.203973 3.374698 3.657041 37 H 2.417307 9.125387 7.670042 5.196106 5.087971 38 H 4.385975 10.813367 8.811720 7.136281 7.039029 39 H 6.739940 12.807564 10.468866 9.416920 9.311153 40 H 7.149152 11.611982 8.228364 9.035948 9.010437 41 H 4.961147 9.337018 5.951445 6.592923 6.603469 42 H 4.926029 6.230874 2.320336 3.301608 4.063021 43 H 3.913079 6.722328 3.879937 2.526181 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031612 0.000000 10 N 15.559977 14.361147 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793908 14.314246 13 C 3.592274 2.429529 1.440174 4.675921 12.112882 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484686 3.304369 2.948232 4.634283 12.046071 16 C 4.468277 3.854315 3.564059 5.555646 12.881713 17 C 5.178746 4.476736 4.552791 6.588261 13.656205 18 C 5.880050 4.696410 5.041972 6.829435 13.631725 19 C 5.862073 4.229972 4.607095 6.128152 12.880198 20 C 5.190644 3.493450 3.580825 5.035035 12.104238 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738199 5.838307 4.849368 1.340891 8.896657 23 C 8.455233 7.966736 6.810133 2.304266 7.769151 24 C 8.866284 8.018658 7.000691 1.337840 6.855097 25 C 10.289015 9.327625 8.364669 2.436104 5.384585 26 C 11.282706 10.492732 9.449578 3.714922 4.829027 27 C 12.602152 11.715377 10.717280 4.856175 3.506357 28 C 13.011006 11.899512 11.017669 5.056971 2.591668 29 C 12.166816 10.891981 10.109215 4.213705 3.508636 30 C 10.797482 9.570039 8.758125 2.829222 4.829665 31 C 14.415218 13.251280 12.399979 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005503 34 H 4.286141 4.216950 3.692373 5.764237 13.110403 35 H 6.717251 5.599466 6.054674 7.747330 14.287914 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171806 8.863935 7.655346 3.341183 7.707537 38 H 11.128220 10.552238 9.423962 4.074448 5.627806 39 H 13.398883 12.620357 11.574409 5.819621 3.488078 40 H 12.666474 11.238243 10.561219 4.852354 3.491369 41 H 10.204714 8.823976 8.117608 2.466636 5.648761 42 H 4.204352 2.495285 2.051049 4.780516 11.986915 43 H 3.977836 3.228979 2.076943 4.571169 11.834275 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770212 2.560652 1.563582 0.000000 16 C 4.342756 3.971174 3.595252 2.565387 1.398191 17 C 4.842672 4.974043 4.736831 3.835185 2.397678 18 C 5.238676 5.729612 5.116702 4.363480 2.799917 19 C 5.069970 5.568479 4.443014 3.861284 2.425902 20 C 4.527613 4.649659 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829698 5.517961 3.572514 2.566697 3.605723 23 C 8.816000 7.171993 5.630746 4.725180 5.827942 24 C 9.020058 7.602984 5.681669 4.787967 5.746605 25 C 10.384108 9.028339 7.001464 6.157608 7.021806 26 C 11.491318 9.995223 8.120755 7.290046 8.227421 27 C 12.757808 11.318321 9.356535 8.550091 9.423744 28 C 13.023187 11.758545 9.614967 8.834607 9.578696 29 C 12.064040 10.956018 8.696534 7.932779 8.571657 30 C 10.720470 9.585854 7.355248 6.559548 7.241482 31 C 14.397073 13.166615 10.987515 10.229284 10.932675 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367528 4.164735 34 H 4.490507 3.745133 3.834469 2.795864 2.181212 35 H 6.033487 6.691426 6.192931 5.447907 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641016 7.888616 6.541977 5.670634 6.789900 38 H 11.463656 9.829917 8.164838 7.335743 8.364050 39 H 13.625116 12.102647 10.237509 9.437020 10.354056 40 H 12.455578 11.497415 9.149004 8.428140 8.946260 41 H 10.016361 9.044135 6.719602 5.949646 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669613 4.969099 4.261261 2.989595 22 C 4.476010 5.642006 6.061654 5.468431 4.279988 23 C 6.408847 7.594030 8.192710 7.764841 6.644477 24 C 6.519509 7.596135 7.962525 7.366980 6.288563 25 C 7.823645 8.809532 9.055680 8.400697 7.402339 26 C 8.937701 9.958464 10.299185 9.716171 8.710691 27 C 10.163309 11.120240 11.369731 10.743366 9.795622 28 C 10.406205 11.262411 11.340537 10.619153 9.752823 29 C 9.473526 10.266919 10.229616 9.434773 8.609190 30 C 8.149355 9.000985 9.031804 8.254249 7.358821 31 C 11.765611 12.573227 12.590035 11.849679 11.036630 32 H 4.998299 5.238412 5.487046 5.389343 5.084796 33 H 4.298369 5.445178 6.348249 6.238506 5.235415 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265061 8.455524 9.133457 8.777416 7.672716 38 H 8.977465 10.066381 10.546115 10.052849 9.004635 39 H 11.041128 12.021369 12.331880 11.749497 10.791319 40 H 9.894615 10.590924 10.412868 9.552586 8.817898 41 H 7.491152 8.275784 8.192086 7.338504 6.480724 42 H 4.065613 5.019726 5.101872 4.180160 2.924758 43 H 4.458498 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853331 10.012248 11.356744 33 H 4.650646 5.280673 6.621989 7.226288 8.671590 34 H 3.871152 4.583448 6.218029 6.559854 7.927873 35 H 6.001876 7.050685 9.126735 8.863391 9.893392 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206459 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874546 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103119 5.912490 7.107369 43 H 2.774751 3.498388 5.227476 5.401941 6.716473 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495591 13.745718 13.962551 12.959626 11.630333 33 H 9.524569 10.875772 11.432072 10.739868 9.370668 34 H 8.925859 10.206814 10.590833 9.772322 8.428680 35 H 11.131251 12.154768 12.072723 10.946674 9.804965 36 H 6.253653 7.325373 7.313210 6.220971 4.921852 37 H 2.885790 4.219179 5.267761 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313270 9.463170 9.570184 8.548662 7.261364 43 H 7.728361 8.978150 9.333065 8.520562 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850763 4.163917 0.000000 34 H 11.976937 5.218769 3.846253 0.000000 35 H 13.277860 6.134411 7.332249 4.261878 0.000000 36 H 8.630442 6.780959 5.428343 4.509913 5.819172 37 H 6.599378 10.693913 7.232800 6.964305 10.051220 38 H 4.576850 12.497811 9.255636 8.835325 11.406525 39 H 2.671842 14.632235 11.594166 11.015833 13.117195 40 H 2.674210 13.300917 11.368307 10.294089 11.072105 41 H 4.594478 10.880475 8.940856 7.885360 8.953269 42 H 10.893360 4.585137 3.830339 4.538539 6.140805 43 H 10.707479 5.131678 2.760713 4.516374 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609813 2.212513 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544377 6.333047 4.960388 4.305216 0.000000 41 H 4.111601 4.802831 4.302178 4.958979 2.478975 42 H 2.670454 7.078040 8.488095 10.397833 8.884575 43 H 3.317050 6.056972 7.692605 9.801957 9.050141 41 42 43 41 H 0.000000 42 H 6.518559 0.000000 43 H 6.678993 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963749184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000049 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000722 0.000000120 0.000000252 2 9 -0.000001446 -0.000001360 0.000000702 3 9 -0.000001250 -0.000000141 -0.000000629 4 8 -0.000000058 -0.000000165 0.000000059 5 1 -0.000000086 -0.000000331 0.000000379 6 7 -0.000001086 -0.000000004 -0.000000621 7 7 -0.000001392 0.000000063 -0.000000893 8 7 -0.000000810 0.000000123 -0.000000640 9 7 0.000000465 0.000000187 0.000000043 10 7 0.000002106 0.000000680 0.000000413 11 6 -0.000001440 0.000000039 -0.000000792 12 6 -0.000000721 0.000000126 -0.000000509 13 6 -0.000000585 0.000000254 -0.000000560 14 6 -0.000000478 0.000000022 -0.000000203 15 6 -0.000000827 -0.000000450 0.000000039 16 6 -0.000000989 -0.000000719 0.000000257 17 6 -0.000001396 -0.000001019 0.000000400 18 6 -0.000001683 -0.000001054 0.000000224 19 6 -0.000001658 -0.000000862 -0.000000072 20 6 -0.000001252 -0.000000289 -0.000000217 21 6 -0.000000167 0.000000006 -0.000000205 22 6 0.000000355 0.000000144 0.000000078 23 6 0.000001212 0.000000249 0.000000419 24 6 0.000000887 0.000000242 0.000000337 25 6 0.000001223 0.000000362 0.000000266 26 6 0.000001737 0.000000452 0.000000415 27 6 0.000001966 0.000000553 0.000000497 28 6 0.000001682 0.000000515 0.000000322 29 6 0.000001142 0.000000429 0.000000182 30 6 0.000000940 0.000000291 0.000000113 31 6 0.000001877 0.000000627 0.000000427 32 1 -0.000001841 -0.000000112 -0.000000927 33 1 -0.000000330 0.000000181 -0.000000374 34 1 -0.000000712 -0.000000767 0.000000451 35 1 -0.000002051 -0.000001330 0.000000352 36 1 -0.000000421 0.000000075 -0.000000293 37 1 0.000001567 0.000000270 0.000000578 38 1 0.000001969 0.000000445 0.000000559 39 1 0.000002353 0.000000597 0.000000650 40 1 0.000000931 0.000000421 0.000000057 41 1 0.000000526 0.000000274 -0.000000016 42 1 -0.000000759 0.000000364 -0.000000828 43 1 -0.000000218 0.000000491 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000025 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 82 DE= -2.05D-11 DEPred=-4.99D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00076 0.00254 0.00393 0.00448 0.00644 Eigenvalues --- 0.01164 0.01511 0.01538 0.01712 0.01797 Eigenvalues --- 0.01811 0.01840 0.01952 0.02073 0.02075 Eigenvalues --- 0.02079 0.02118 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02197 0.02211 0.02217 0.02269 Eigenvalues --- 0.02369 0.02444 0.02463 0.02509 0.02528 Eigenvalues --- 0.02659 0.04247 0.04541 0.04976 0.05505 Eigenvalues --- 0.05666 0.06346 0.06622 0.07099 0.07426 Eigenvalues --- 0.07658 0.08441 0.09370 0.11628 0.12688 Eigenvalues --- 0.15047 0.15686 0.15817 0.15937 0.15982 Eigenvalues --- 0.15999 0.16007 0.16009 0.16055 0.16153 Eigenvalues --- 0.16215 0.16408 0.18814 0.21116 0.22045 Eigenvalues --- 0.22691 0.23006 0.23161 0.23685 0.23790 Eigenvalues --- 0.23853 0.24250 0.24656 0.24811 0.24996 Eigenvalues --- 0.25091 0.25334 0.25848 0.26044 0.26378 Eigenvalues --- 0.27672 0.28759 0.32175 0.33449 0.34339 Eigenvalues --- 0.34445 0.34861 0.35002 0.35242 0.35340 Eigenvalues --- 0.35369 0.35399 0.35451 0.35578 0.35839 Eigenvalues --- 0.35880 0.36043 0.36434 0.37003 0.40393 Eigenvalues --- 0.40657 0.40996 0.41448 0.42029 0.42501 Eigenvalues --- 0.43272 0.44461 0.44931 0.45761 0.46141 Eigenvalues --- 0.46644 0.46660 0.46898 0.47391 0.48885 Eigenvalues --- 0.49541 0.50942 0.51765 0.52454 0.52661 Eigenvalues --- 0.54084 0.54455 0.54998 0.56014 0.57281 Eigenvalues --- 0.60242 0.66251 1.26966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.15875354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37454 0.62546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 -0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 0.00000 -0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 0.00000 2.64842 R43 2.70169 0.00000 0.00000 -0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 1.95486 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0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 -0.00000 -0.00000 0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 0.00000 -0.00000 -0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 -0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 -0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D76 3.13585 -0.00000 -0.00000 0.00000 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-0.00380 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.702287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484372 3 9 0 2.963312 10.151450 4.811898 4 8 0 2.740268 5.924219 5.048015 5 1 0 1.794823 5.733461 4.986840 6 7 0 5.151504 6.093402 1.618926 7 7 0 4.904630 8.153375 2.518821 8 7 0 4.749088 7.200253 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894513 5.982183 2.908586 13 6 0 4.423720 7.547762 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244509 17 6 0 0.432056 8.102557 2.332733 18 6 0 0.409444 9.498746 2.320009 19 6 0 1.253623 10.187270 3.171574 20 6 0 2.052430 9.486099 4.033085 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062514 6.428582 12.129254 27 6 0 0.707195 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757187 9.172977 12.538526 30 6 0 1.111741 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908255 0.477490 33 1 0 4.806016 5.068099 3.477526 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315144 9.996482 1.675665 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182108 5.359792 11.989200 39 1 0 0.550283 6.202918 14.202504 40 1 0 0.637015 10.238033 12.704104 41 1 0 1.271597 9.382210 10.465758 42 1 0 4.678252 8.595884 4.964101 43 1 0 5.011941 6.930221 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439287 4.573248 0.966435 0.000000 6 N 6.820478 5.662831 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559496 11.585990 11.711602 11.630332 11 C 7.249721 5.498137 4.849332 4.596632 5.171542 12 C 5.552903 5.623225 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021127 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041099 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693299 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361877 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783782 8.427128 7.294737 7.213428 27 C 6.054418 11.958007 9.442702 8.635253 8.546823 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362710 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476171 32 H 8.294704 5.790262 5.422767 5.614061 6.127054 33 H 4.989776 6.008099 5.569252 2.732525 3.433368 34 H 4.729954 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196106 5.087973 38 H 4.385973 10.813409 8.811716 7.136280 7.039040 39 H 6.739939 12.807605 10.468864 9.416920 9.311162 40 H 7.149152 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314240 13 C 3.592274 2.429530 1.440174 4.675918 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881726 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880052 4.696408 5.041972 6.829443 13.631742 19 C 5.862077 4.229973 4.607097 6.128157 12.880211 20 C 5.190648 3.493450 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738197 5.838305 4.849365 1.340891 8.896657 23 C 8.455228 7.966731 6.810127 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436105 5.384585 26 C 11.282694 10.492721 9.449565 3.714921 4.829027 27 C 12.602141 11.715367 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213707 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717253 5.599464 6.054675 7.747339 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724542 37 H 9.171800 8.863930 7.655340 3.341183 7.707534 38 H 11.128202 10.552220 9.423942 4.074446 5.627806 39 H 13.398868 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238252 10.561228 4.852355 3.491369 41 H 10.204723 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861284 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602979 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491308 9.995210 8.120741 7.290045 8.227431 27 C 12.757799 11.318308 9.356521 8.550089 9.423754 28 C 13.023184 11.758540 9.614962 8.834607 9.578703 29 C 12.064043 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490501 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541971 5.670634 6.789905 38 H 11.463639 9.829897 8.164815 7.335739 8.364062 39 H 13.625103 12.102630 10.237491 9.437018 10.354068 40 H 12.455587 11.497422 9.149014 8.428143 8.946261 41 H 10.016371 9.044144 6.719615 5.949649 6.509195 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476016 5.642012 6.061659 5.468435 4.279990 23 C 6.408856 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958489 10.299209 9.716187 8.710700 27 C 10.163328 11.120266 11.369756 10.743383 9.795632 28 C 10.406217 11.262426 11.340553 10.619164 9.752830 29 C 9.473529 10.266923 10.229621 9.434777 8.609193 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765624 12.573244 12.590052 11.849691 11.036638 32 H 4.998294 5.238407 5.487044 5.389345 5.084798 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265070 8.455535 9.133467 8.777422 7.672719 38 H 8.977490 10.066414 10.546147 10.052869 9.004645 39 H 11.041152 12.021401 12.331911 11.749518 10.791330 40 H 9.894613 10.590921 10.412865 9.552586 8.817900 41 H 7.491145 8.275774 8.192076 7.338498 6.480722 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597046 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621982 7.226282 8.671583 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227465 5.401932 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959630 11.630338 33 H 9.524554 10.875757 11.432064 10.739868 9.370669 34 H 8.925878 10.206833 10.590845 9.772325 8.428681 35 H 11.131279 12.154798 12.072742 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219177 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570179 8.548667 7.261371 43 H 7.728338 8.978128 9.333055 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218762 3.846254 0.000000 35 H 13.277881 6.134410 7.332253 4.261878 0.000000 36 H 8.630444 6.780960 5.428345 4.509914 5.819173 37 H 6.599376 10.693908 7.232792 6.964315 10.051232 38 H 4.576851 12.497796 9.255614 8.835351 11.406562 39 H 2.671842 14.632224 11.594147 11.015857 13.117233 40 H 2.674210 13.300926 11.368312 10.294086 11.072101 41 H 4.594478 10.880485 8.940864 7.885352 8.953257 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478975 42 H 2.670456 7.078034 8.488070 10.397813 8.884588 43 H 3.317051 6.056962 7.692569 9.801928 9.050152 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679010 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962249740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000031 0.000018 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3077 2930. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 0.000000114 0.000000276 2 9 -0.000001443 -0.000001355 0.000000724 3 9 -0.000001201 -0.000000088 -0.000000569 4 8 -0.000000096 -0.000000117 0.000000070 5 1 -0.000000081 -0.000000356 0.000000355 6 7 -0.000001088 0.000000023 -0.000000624 7 7 -0.000001345 0.000000061 -0.000000826 8 7 -0.000000857 0.000000179 -0.000000647 9 7 0.000000470 0.000000216 0.000000059 10 7 0.000002098 0.000000678 0.000000405 11 6 -0.000001468 -0.000000034 -0.000000801 12 6 -0.000000702 0.000000125 -0.000000539 13 6 -0.000000564 0.000000269 -0.000000630 14 6 -0.000000408 -0.000000046 -0.000000190 15 6 -0.000000908 -0.000000405 -0.000000045 16 6 -0.000000960 -0.000000742 0.000000296 17 6 -0.000001377 -0.000001041 0.000000404 18 6 -0.000001705 -0.000001006 0.000000250 19 6 -0.000001679 -0.000000860 -0.000000121 20 6 -0.000001281 -0.000000380 -0.000000249 21 6 -0.000000171 0.000000046 -0.000000179 22 6 0.000000297 0.000000085 0.000000074 23 6 0.000001183 0.000000227 0.000000413 24 6 0.000000956 0.000000240 0.000000257 25 6 0.000001206 0.000000361 0.000000284 26 6 0.000001713 0.000000434 0.000000469 27 6 0.000001947 0.000000522 0.000000493 28 6 0.000001670 0.000000517 0.000000353 29 6 0.000001166 0.000000432 0.000000160 30 6 0.000000940 0.000000347 0.000000130 31 6 0.000001899 0.000000617 0.000000408 32 1 -0.000001848 -0.000000107 -0.000000910 33 1 -0.000000326 0.000000171 -0.000000376 34 1 -0.000000703 -0.000000748 0.000000448 35 1 -0.000002025 -0.000001335 0.000000358 36 1 -0.000000412 0.000000077 -0.000000297 37 1 0.000001561 0.000000274 0.000000564 38 1 0.000001944 0.000000456 0.000000574 39 1 0.000002344 0.000000602 0.000000635 40 1 0.000000943 0.000000426 0.000000058 41 1 0.000000539 0.000000268 -0.000000002 42 1 -0.000000783 0.000000352 -0.000000826 43 1 -0.000000222 0.000000502 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000011 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 83 DE= 1.05D-11 DEPred=-8.70D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00078 0.00261 0.00384 0.00449 0.00624 Eigenvalues --- 0.01159 0.01513 0.01546 0.01711 0.01799 Eigenvalues --- 0.01826 0.01842 0.01919 0.02069 0.02075 Eigenvalues --- 0.02077 0.02124 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02269 Eigenvalues --- 0.02381 0.02445 0.02465 0.02507 0.02525 Eigenvalues --- 0.02645 0.04245 0.04521 0.04976 0.05504 Eigenvalues --- 0.05661 0.06300 0.06617 0.07136 0.07425 Eigenvalues --- 0.07657 0.08442 0.09361 0.11701 0.12688 Eigenvalues --- 0.15079 0.15666 0.15813 0.15946 0.15980 Eigenvalues --- 0.16000 0.16007 0.16009 0.16057 0.16151 Eigenvalues --- 0.16217 0.16405 0.18837 0.21041 0.22046 Eigenvalues --- 0.22693 0.23011 0.23178 0.23688 0.23772 Eigenvalues --- 0.23841 0.24250 0.24678 0.24802 0.24988 Eigenvalues --- 0.25078 0.25349 0.25850 0.26033 0.26388 Eigenvalues --- 0.27688 0.28769 0.32216 0.33519 0.34340 Eigenvalues --- 0.34461 0.34854 0.35002 0.35241 0.35339 Eigenvalues --- 0.35367 0.35397 0.35451 0.35579 0.35840 Eigenvalues --- 0.35877 0.36054 0.36379 0.37005 0.40411 Eigenvalues --- 0.40566 0.40995 0.41377 0.42038 0.42503 Eigenvalues --- 0.43285 0.44499 0.44916 0.45766 0.46115 Eigenvalues --- 0.46635 0.46659 0.46888 0.47421 0.48871 Eigenvalues --- 0.49534 0.51036 0.51723 0.52446 0.52607 Eigenvalues --- 0.54116 0.54468 0.55001 0.56012 0.57302 Eigenvalues --- 0.60261 0.66370 1.26961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.09660093D-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= 7.77529692D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 -0.00000 0.00000 0.00000 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0.06222 D82 -3.07876 -0.00000 0.00000 -0.00002 -0.00002 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.263636D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199679 5.353760 7.722905 2 9 0 -0.353524 7.414110 1.484382 3 9 0 2.963310 10.151450 4.811896 4 8 0 2.740277 5.924218 5.048016 5 1 0 1.794832 5.733457 4.986842 6 7 0 5.151503 6.093408 1.618921 7 7 0 4.904628 8.153380 2.518818 8 7 0 4.749090 7.200258 3.462765 9 7 0 1.888316 7.724064 8.746886 10 7 0 -0.113420 9.155271 15.937385 11 6 0 5.144337 7.439328 1.434988 12 6 0 4.894516 5.982189 2.908582 13 6 0 4.423723 7.547766 4.821984 14 6 0 2.926511 7.315733 5.137599 15 6 0 2.019884 8.094269 4.129286 16 6 0 1.196833 7.390917 3.244514 17 6 0 0.432051 8.102549 2.332740 18 6 0 0.409436 9.498739 2.320015 19 6 0 1.253616 10.187264 3.171577 20 6 0 2.052427 9.486096 4.033087 21 6 0 2.575591 7.839578 6.472955 22 6 0 2.212808 7.118831 7.595198 23 6 0 1.762087 5.501671 9.342433 24 6 0 1.641634 6.846400 9.726003 25 6 0 1.267530 7.319211 11.067516 26 6 0 1.062491 6.428581 12.129249 27 6 0 0.707170 6.896656 13.383989 28 6 0 0.552435 8.273067 13.593223 29 6 0 0.757207 9.172980 12.538529 30 6 0 1.111762 8.694499 11.288484 31 6 0 0.185240 8.759838 14.886356 32 1 0 5.327072 7.908262 0.477485 33 1 0 4.806021 5.068104 3.477521 34 1 0 1.175386 6.308203 3.204908 35 1 0 -0.315155 9.996472 1.675673 36 1 0 2.591972 8.917315 6.599777 37 1 0 1.604533 4.619034 9.947619 38 1 0 1.182066 5.359790 11.989191 39 1 0 0.550239 6.202917 14.202493 40 1 0 0.637052 10.238037 12.704110 41 1 0 1.271636 9.382213 10.465765 42 1 0 4.678253 8.595888 4.964098 43 1 0 5.011948 6.930226 5.505235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820481 5.662832 5.608117 4.195394 4.768616 7 N 6.499011 5.409689 3.608213 4.006298 4.649516 8 N 5.296965 5.476896 3.703876 2.859480 3.633449 9 N 2.600736 7.606963 4.746784 4.200824 4.255489 10 N 9.342355 14.559484 11.585989 11.711603 11.630331 11 C 7.249724 5.498140 4.849329 4.596633 5.171542 12 C 5.552907 5.623225 4.973419 3.036657 3.740197 13 C 4.263258 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.478000 17 C 6.303509 1.345655 4.092857 4.176812 3.809728 18 C 7.041096 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634405 4.184113 2.862422 2.982865 23 C 1.684113 8.359557 6.602208 4.424638 4.361876 24 C 2.559647 8.498663 6.067836 4.892954 4.870499 25 C 3.989777 9.719736 7.073191 6.352115 6.306128 26 C 4.675928 10.783763 8.427130 7.294738 7.213424 27 C 6.054419 11.957988 9.442703 8.635254 8.546819 28 C 6.759911 12.173027 9.297975 9.128214 9.058860 29 C 6.313272 11.248178 8.094760 8.402071 8.362711 30 C 5.005742 9.995342 6.891816 7.019256 6.996073 31 C 8.183787 13.480139 10.542722 10.552814 10.476170 32 H 8.294707 5.790267 5.422764 5.614062 6.127054 33 H 4.989779 6.008098 5.569250 2.732524 3.433366 34 H 4.729951 2.553587 4.533170 2.448137 1.972140 35 H 8.027962 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125394 7.670042 5.196107 5.087971 38 H 4.385974 10.813384 8.811719 7.136281 7.039033 39 H 6.739940 12.807581 10.468865 9.416921 9.311156 40 H 7.149152 11.611981 8.228367 9.035948 9.010433 41 H 4.961147 9.337013 5.951447 6.592923 6.603465 42 H 4.926027 6.230874 2.320338 3.301608 4.063021 43 H 3.913076 6.722327 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361146 13.530788 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521211 12 C 1.319711 2.205922 1.346091 6.793906 14.314244 13 C 3.592274 2.429530 1.440174 4.675920 12.112880 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484687 3.304368 2.948232 4.634285 12.046075 16 C 4.468277 3.854313 3.564059 5.555649 12.881718 17 C 5.178746 4.476734 4.552791 6.588265 13.656212 18 C 5.880051 4.696409 5.041972 6.829439 13.631732 19 C 5.862075 4.229972 4.607096 6.128154 12.880203 20 C 5.190646 3.493450 3.580826 5.035037 12.104241 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738198 5.838306 4.849367 1.340891 8.896657 23 C 8.455231 7.966734 6.810130 2.304266 7.769151 24 C 8.866282 8.018656 7.000689 1.337840 6.855097 25 C 10.289013 9.327624 8.364667 2.436104 5.384585 26 C 11.282702 10.492728 9.449573 3.714921 4.829027 27 C 12.602148 11.715373 10.717275 4.856175 3.506357 28 C 13.011005 11.899510 11.017668 5.056971 2.591668 29 C 12.166817 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570041 8.758127 2.829222 4.829665 31 C 14.415216 13.251279 12.399977 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582806 14.005500 34 H 4.286140 4.216947 3.692372 5.764240 13.110408 35 H 6.717252 5.599465 6.054675 7.747334 14.287923 36 H 6.271728 4.752494 4.176396 2.555202 9.724541 37 H 9.171804 8.863933 7.655343 3.341183 7.707536 38 H 11.128213 10.552231 9.423954 4.074447 5.627806 39 H 13.398878 12.620352 11.574403 5.819621 3.488078 40 H 12.666477 11.238246 10.561222 4.852354 3.491369 41 H 10.204717 8.823980 8.117612 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977836 3.228980 2.076943 4.571166 11.834271 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342755 3.971174 3.595252 2.565387 1.398191 17 C 4.842670 4.974044 4.736831 3.835185 2.397678 18 C 5.238676 5.729614 5.116702 4.363480 2.799917 19 C 5.069971 5.568481 4.443014 3.861284 2.425902 20 C 4.527614 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572513 2.566697 3.605724 23 C 8.815998 7.171991 5.630743 4.725180 5.827944 24 C 9.020057 7.602982 5.681667 4.787967 5.746607 25 C 10.384106 9.028337 7.001461 6.157608 7.021808 26 C 11.491314 9.995218 8.120750 7.290046 8.227425 27 C 12.757805 11.318316 9.356529 8.550090 9.423748 28 C 13.023185 11.758543 9.614965 8.834607 9.578699 29 C 12.064041 10.956019 8.696535 7.932780 8.571659 30 C 10.720471 9.585855 7.355250 6.559549 7.241483 31 C 14.397072 13.166613 10.987513 10.229284 10.932678 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490504 3.745133 3.834468 2.795864 2.181212 35 H 6.033487 6.691428 6.192932 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641014 7.888613 6.541975 5.670635 6.789902 38 H 11.463650 9.829909 8.164829 7.335741 8.364055 39 H 13.625111 12.102640 10.237502 9.437019 10.354061 40 H 12.455581 11.497418 9.149008 8.428141 8.946260 41 H 10.016364 9.044139 6.719606 5.949647 6.509197 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476013 5.642009 6.061656 5.468433 4.279989 23 C 6.408852 7.594035 8.192715 7.764843 6.644479 24 C 6.519513 7.596140 7.962530 7.366983 6.288565 25 C 7.823650 8.809538 9.055686 8.400701 7.402341 26 C 8.937709 9.958474 10.299195 9.716178 8.710695 27 C 10.163317 11.120251 11.369741 10.743373 9.795626 28 C 10.406210 11.262417 11.340544 10.619157 9.752826 29 C 9.473527 10.266921 10.229618 9.434775 8.609191 30 C 8.149356 9.000987 9.031805 8.254250 7.358822 31 C 11.765617 12.573234 12.590042 11.849684 11.036634 32 H 4.998296 5.238410 5.487045 5.389343 5.084797 33 H 4.298371 5.445180 6.348252 6.238508 5.235417 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893137 2.683751 37 H 7.265065 8.455529 9.133461 8.777418 7.672717 38 H 8.977475 10.066394 10.546128 10.052857 9.004639 39 H 11.041138 12.021382 12.331892 11.749505 10.791324 40 H 9.894614 10.590923 10.412867 9.552586 8.817899 41 H 7.491149 8.275781 8.192083 7.338502 6.480724 42 H 4.065613 5.019727 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728349 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853329 10.012247 11.356743 33 H 4.650646 5.280672 6.621986 7.226286 8.671587 34 H 3.871152 4.583450 6.218033 6.559858 7.927877 35 H 6.001876 7.050688 9.126740 8.863396 9.893398 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206458 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896512 6.103116 5.912487 7.107366 43 H 2.774750 3.498385 5.227471 5.401937 6.716468 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495587 13.745715 13.962550 12.959627 11.630335 33 H 9.524563 10.875766 11.432069 10.739868 9.370668 34 H 8.925867 10.206822 10.590838 9.772323 8.428681 35 H 11.131262 12.154780 12.072731 10.946677 9.804966 36 H 6.253653 7.325372 7.313211 6.220973 4.921853 37 H 2.885790 4.219179 5.267760 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313263 9.463164 9.570182 8.548663 7.261366 43 H 7.728352 8.978141 9.333061 8.520563 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850760 4.163917 0.000000 34 H 11.976942 5.218766 3.846254 0.000000 35 H 13.277868 6.134411 7.332252 4.261878 0.000000 36 H 8.630443 6.780959 5.428344 4.509914 5.819172 37 H 6.599378 10.693911 7.232797 6.964310 10.051225 38 H 4.576850 12.497805 9.255628 8.835336 11.406539 39 H 2.671842 14.632231 11.594158 11.015843 13.117210 40 H 2.674210 13.300920 11.368309 10.294088 11.072103 41 H 4.594478 10.880479 8.940859 7.885357 8.953264 42 H 10.893358 4.585137 3.830339 4.538538 6.140806 43 H 10.707475 5.131678 2.760712 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544379 6.333045 4.960388 4.305216 0.000000 41 H 4.111603 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078037 8.488085 10.397825 8.884579 43 H 3.317051 6.056968 7.692590 9.801945 9.050145 41 42 43 41 H 0.000000 42 H 6.518565 0.000000 43 H 6.678999 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962915213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000019 -0.000011 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1274 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2451 2226. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000750 0.000000126 0.000000291 2 9 -0.000001452 -0.000001367 0.000000707 3 9 -0.000001216 -0.000000104 -0.000000585 4 8 -0.000000099 -0.000000128 0.000000070 5 1 -0.000000066 -0.000000346 0.000000363 6 7 -0.000001088 -0.000000011 -0.000000605 7 7 -0.000001364 0.000000085 -0.000000853 8 7 -0.000000834 0.000000136 -0.000000666 9 7 0.000000467 0.000000161 0.000000063 10 7 0.000002100 0.000000680 0.000000415 11 6 -0.000001457 0.000000009 -0.000000792 12 6 -0.000000712 0.000000113 -0.000000521 13 6 -0.000000566 0.000000269 -0.000000585 14 6 -0.000000449 -0.000000047 -0.000000177 15 6 -0.000000854 -0.000000427 0.000000006 16 6 -0.000000971 -0.000000737 0.000000274 17 6 -0.000001393 -0.000001056 0.000000405 18 6 -0.000001731 -0.000001084 0.000000203 19 6 -0.000001645 -0.000000707 -0.000000078 20 6 -0.000001256 -0.000000403 -0.000000225 21 6 -0.000000184 0.000000024 -0.000000133 22 6 0.000000330 0.000000133 0.000000037 23 6 0.000001191 0.000000248 0.000000400 24 6 0.000000933 0.000000268 0.000000258 25 6 0.000001217 0.000000344 0.000000281 26 6 0.000001732 0.000000456 0.000000435 27 6 0.000001961 0.000000528 0.000000492 28 6 0.000001677 0.000000520 0.000000326 29 6 0.000001149 0.000000433 0.000000167 30 6 0.000000929 0.000000319 0.000000135 31 6 0.000001894 0.000000617 0.000000403 32 1 -0.000001845 -0.000000106 -0.000000921 33 1 -0.000000325 0.000000188 -0.000000384 34 1 -0.000000707 -0.000000758 0.000000448 35 1 -0.000002043 -0.000001323 0.000000344 36 1 -0.000000414 0.000000057 -0.000000301 37 1 0.000001569 0.000000283 0.000000563 38 1 0.000001955 0.000000456 0.000000572 39 1 0.000002349 0.000000602 0.000000642 40 1 0.000000937 0.000000418 0.000000058 41 1 0.000000532 0.000000271 -0.000000003 42 1 -0.000000775 0.000000353 -0.000000832 43 1 -0.000000226 0.000000506 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000013 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 84 Trust test= 0.00D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00075 0.00255 0.00390 0.00448 0.00640 Eigenvalues --- 0.01164 0.01513 0.01542 0.01712 0.01799 Eigenvalues --- 0.01817 0.01841 0.01945 0.02072 0.02075 Eigenvalues --- 0.02079 0.02119 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02270 Eigenvalues --- 0.02373 0.02444 0.02463 0.02509 0.02527 Eigenvalues --- 0.02658 0.04247 0.04535 0.04976 0.05506 Eigenvalues --- 0.05665 0.06335 0.06621 0.07101 0.07425 Eigenvalues --- 0.07657 0.08441 0.09369 0.11635 0.12689 Eigenvalues --- 0.15054 0.15682 0.15820 0.15939 0.15982 Eigenvalues --- 0.15999 0.16007 0.16009 0.16056 0.16151 Eigenvalues --- 0.16217 0.16403 0.18823 0.21113 0.22046 Eigenvalues --- 0.22693 0.23009 0.23161 0.23689 0.23783 Eigenvalues --- 0.23854 0.24253 0.24665 0.24813 0.24995 Eigenvalues --- 0.25088 0.25341 0.25849 0.26041 0.26389 Eigenvalues --- 0.27683 0.28762 0.32178 0.33446 0.34341 Eigenvalues --- 0.34454 0.34858 0.35002 0.35243 0.35340 Eigenvalues --- 0.35368 0.35399 0.35451 0.35579 0.35839 Eigenvalues --- 0.35880 0.36045 0.36412 0.37004 0.40407 Eigenvalues --- 0.40645 0.41047 0.41407 0.42050 0.42502 Eigenvalues --- 0.43277 0.44469 0.44918 0.45760 0.46141 Eigenvalues --- 0.46646 0.46660 0.46900 0.47393 0.48892 Eigenvalues --- 0.49556 0.50966 0.51760 0.52451 0.52629 Eigenvalues --- 0.54096 0.54458 0.55019 0.55985 0.57279 Eigenvalues --- 0.60237 0.66247 1.26967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.24307026D-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= 7.54440557D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02085 -0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11566 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08999 0.00000 0.00000 0.00005 0.00005 -3.08994 D80 0.05220 0.00000 0.00000 0.00005 0.00005 0.05225 D81 0.06222 0.00000 0.00000 0.00005 0.00005 0.06227 D82 -3.07878 0.00000 0.00000 0.00005 0.00005 -3.07872 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.905903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199656 5.353762 7.722900 2 9 0 -0.353504 7.414135 1.484351 3 9 0 2.963314 10.151451 4.811900 4 8 0 2.740252 5.924221 5.048013 5 1 0 1.794806 5.733467 4.986838 6 7 0 5.151503 6.093392 1.618934 7 7 0 4.904636 8.153366 2.518829 8 7 0 4.749085 7.200245 3.462776 9 7 0 1.888305 7.724067 8.746886 10 7 0 -0.113398 9.155261 15.937397 11 6 0 5.144347 7.439311 1.435001 12 6 0 4.894506 5.982175 2.908593 13 6 0 4.423712 7.547756 4.821992 14 6 0 2.926496 7.315734 5.137598 15 6 0 2.019883 8.094277 4.129278 16 6 0 1.196836 7.390931 3.244498 17 6 0 0.432067 8.102569 2.332717 18 6 0 0.409460 9.498759 2.319993 19 6 0 1.253636 10.187278 3.171565 20 6 0 2.052435 9.486104 4.033081 21 6 0 2.575574 7.839580 6.472953 22 6 0 2.212791 7.118833 7.595196 23 6 0 1.762072 5.501673 9.342431 24 6 0 1.641626 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067518 26 6 0 1.062554 6.428583 12.129265 27 6 0 0.707239 6.896656 13.384008 28 6 0 0.552446 8.273062 13.593230 29 6 0 0.757153 9.172973 12.538521 30 6 0 1.111704 8.694494 11.288474 31 6 0 0.185257 8.759831 14.886366 32 1 0 5.327092 7.908245 0.477499 33 1 0 4.806001 5.068091 3.477533 34 1 0 1.175384 6.308217 3.204890 35 1 0 -0.315121 9.996498 1.675644 36 1 0 2.591958 8.917317 6.599775 37 1 0 1.604514 4.619036 9.947616 38 1 0 1.182180 5.359796 11.989217 39 1 0 0.550360 6.202919 14.202524 40 1 0 0.636953 10.238026 12.704094 41 1 0 1.271529 9.382206 10.465745 42 1 0 4.678249 8.595876 4.964107 43 1 0 5.011928 6.930212 5.505247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048635 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439290 4.573248 0.966435 0.000000 6 N 6.820473 5.662825 5.608123 4.195395 4.768620 7 N 6.499004 5.409680 3.608219 4.006298 4.649518 8 N 5.296957 5.476891 3.703881 2.859480 3.633451 9 N 2.600736 7.606982 4.746784 4.200823 4.255489 10 N 9.342354 14.559523 11.585993 11.711602 11.630334 11 C 7.249717 5.498131 4.849336 4.596633 5.171545 12 C 5.552897 5.623219 4.973424 3.036658 3.740200 13 C 4.263250 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522926 3.618176 2.363896 2.464173 2.521803 16 C 5.021135 2.345679 3.632860 2.790348 2.478004 17 C 6.303521 1.345655 4.092857 4.176811 3.809732 18 C 7.041108 2.371933 3.627365 5.064781 4.817537 19 C 6.706152 3.622142 2.369595 4.889248 4.839888 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800574 2.873010 2.392943 2.693297 22 C 1.769734 6.634418 4.184112 2.862421 2.982865 23 C 1.684113 8.359581 6.602206 4.424636 4.361879 24 C 2.559647 8.498688 6.067835 4.892953 4.870501 25 C 3.989777 9.719766 7.073191 6.352114 6.306130 26 C 4.675927 10.783818 8.427127 7.294736 7.213435 27 C 6.054418 11.958044 9.442701 8.635252 8.546829 28 C 6.759910 12.173062 9.297978 9.128213 9.058862 29 C 6.313271 11.248189 8.094767 8.402070 8.362706 30 C 5.005741 9.995348 6.891821 7.019255 6.996065 31 C 8.183785 13.480176 10.542726 10.552813 10.476172 32 H 8.294701 5.790256 5.422771 5.614062 6.127057 33 H 4.989769 6.008094 5.569254 2.732525 3.433370 34 H 4.729961 2.553587 4.533170 2.448136 1.972146 35 H 8.027976 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203971 3.374698 3.657037 37 H 2.417308 9.125419 7.670041 5.196106 5.087975 38 H 4.385972 10.813456 8.811712 7.136278 7.039052 39 H 6.739938 12.807652 10.468862 9.416919 9.311171 40 H 7.149151 11.611976 8.228376 9.035948 9.010423 41 H 4.961147 9.336995 5.951457 6.592922 6.603449 42 H 4.926019 6.230871 2.320341 3.301608 4.063022 43 H 3.913062 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559968 14.361143 13.530780 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675913 12.112872 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304366 2.948231 4.634293 12.046088 16 C 4.468272 3.854307 3.564054 5.555662 12.881741 17 C 5.178741 4.476728 4.552787 6.588282 13.656244 18 C 5.880049 4.696405 5.041970 6.829455 13.631766 19 C 5.862076 4.229971 4.607096 6.128166 12.880229 20 C 5.190648 3.493451 3.580827 5.035044 12.104256 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849362 1.340891 8.896657 23 C 8.455221 7.966726 6.810120 2.304266 7.769149 24 C 8.866275 8.018650 7.000680 1.337840 6.855097 25 C 10.289005 9.327618 8.364658 2.436105 5.384585 26 C 11.282682 10.492709 9.449551 3.714920 4.829027 27 C 12.602130 11.715357 10.717254 4.856174 3.506357 28 C 13.010997 11.899506 11.017659 5.056972 2.591668 29 C 12.166820 10.891990 10.109220 4.213708 3.508636 30 C 10.797486 9.570049 8.758132 2.829224 4.829665 31 C 14.415208 13.251275 12.399970 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005487 34 H 4.286132 4.216939 3.692365 5.764253 13.110429 35 H 6.717248 5.599460 6.054672 7.747353 14.287965 36 H 6.271730 4.752496 4.176398 2.555202 9.724544 37 H 9.171793 8.863925 7.655333 3.341183 7.707531 38 H 11.128182 10.552201 9.423920 4.074444 5.627807 39 H 13.398853 12.620329 11.574375 5.819620 3.488078 40 H 12.666488 11.238262 10.561236 4.852357 3.491369 41 H 10.204732 8.824000 8.117631 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780508 11.986904 43 H 3.977835 3.228980 2.076943 4.571154 11.834254 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342749 3.971171 3.595249 2.565387 1.398191 17 C 4.842664 4.974040 4.736828 3.835185 2.397678 18 C 5.238672 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517956 3.572507 2.566697 3.605730 23 C 8.815990 7.171979 5.630732 4.725179 5.827952 24 C 9.020051 7.602973 5.681657 4.787967 5.746617 25 C 10.384100 9.028327 7.001451 6.157608 7.021819 26 C 11.491297 9.995195 8.120724 7.290043 8.227443 27 C 12.757789 11.318295 9.356507 8.550088 9.423766 28 C 13.023181 11.758533 9.614956 8.834608 9.578712 29 C 12.064047 10.956021 8.696540 7.932783 8.571665 30 C 10.720478 9.585858 7.355256 6.559552 7.241488 31 C 14.397068 13.166603 10.987504 10.229285 10.932692 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367531 4.164737 34 H 4.490496 3.745126 3.834464 2.795863 2.181211 35 H 6.033482 6.691425 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666088 37 H 9.641006 7.888602 6.541964 5.670634 6.789911 38 H 11.463622 9.829875 8.164790 7.335735 8.364076 39 H 13.625089 12.102612 10.237471 9.437016 10.354082 40 H 12.455596 11.497428 9.149023 8.428146 8.946263 41 H 10.016382 9.044154 6.719629 5.949653 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539086 4.669619 4.969104 4.261264 2.989597 22 C 4.476022 5.642021 6.061667 5.468440 4.279994 23 C 6.408867 7.594054 8.192733 7.764856 6.644486 24 C 6.519529 7.596161 7.962550 7.366997 6.288573 25 C 7.823669 8.809563 9.055711 8.400719 7.402352 26 C 8.937742 9.958519 10.299239 9.716208 8.710711 27 C 10.163350 11.120296 11.369786 10.743405 9.795644 28 C 10.406231 11.262447 11.340575 10.619180 9.752840 29 C 9.473535 10.266932 10.229631 9.434786 8.609200 30 C 8.149361 9.000993 9.031813 8.254258 7.358828 31 C 11.765639 12.573265 12.590075 11.849709 11.036648 32 H 4.998290 5.238403 5.487041 5.389343 5.084799 33 H 4.298369 5.445178 6.348251 6.238509 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851467 4.839205 3.893139 2.683751 37 H 7.265081 8.455550 9.133481 8.777431 7.672725 38 H 8.977518 10.066452 10.546184 10.052894 9.004657 39 H 11.041180 12.021438 12.331948 11.749544 10.791344 40 H 9.894614 10.590921 10.412868 9.552590 8.817904 41 H 7.491139 8.275766 8.192070 7.338496 6.480723 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414802 6.329724 5.216616 4.263463 2.792919 29 C 6.471144 5.547507 4.970241 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853322 10.012242 11.356739 33 H 4.650646 5.280666 6.621973 7.226275 8.671575 34 H 3.871156 4.583460 6.218049 6.559874 7.927896 35 H 6.001881 7.050701 9.126763 8.863421 9.893429 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206451 4.843943 2.713278 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916056 4.624014 3.405215 41 H 4.474664 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896507 6.103105 5.912477 7.107356 43 H 2.774748 3.498376 5.227453 5.401920 6.716451 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495572 13.745702 13.962547 12.959634 11.630342 33 H 9.524537 10.875742 11.432056 10.739867 9.370670 34 H 8.925900 10.206854 10.590858 9.772330 8.428684 35 H 11.131316 12.154836 12.072769 10.946692 9.804975 36 H 6.253650 7.325371 7.313213 6.220979 4.921860 37 H 2.885788 4.219176 5.267756 5.307462 4.318578 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313236 9.463139 9.570173 8.548671 7.261376 43 H 7.728312 8.978104 9.333043 8.520565 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850747 4.163917 0.000000 34 H 11.976963 5.218757 3.846249 0.000000 35 H 13.277909 6.134404 7.332250 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509915 5.819175 37 H 6.599373 10.693904 7.232783 6.964327 10.051249 38 H 4.576851 12.497780 9.255590 8.835381 11.406607 39 H 2.671842 14.632211 11.594126 11.015884 13.117279 40 H 2.674210 13.300936 11.368317 10.294085 11.072104 41 H 4.594478 10.880496 8.940872 7.885346 8.953250 42 H 10.893350 4.585137 3.830339 4.538535 6.140804 43 H 10.707457 5.131678 2.760711 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212515 0.000000 39 H 8.326937 4.660919 2.451282 0.000000 40 H 6.544389 6.333040 4.960388 4.305216 0.000000 41 H 4.111615 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078026 8.488043 10.397791 8.884600 43 H 3.317052 6.056950 7.692531 9.801896 9.050162 41 42 43 41 H 0.000000 42 H 6.518594 0.000000 43 H 6.679027 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167034 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960526390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000051 0.000029 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2026 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000812 0.000000144 0.000000310 2 9 -0.000001459 -0.000001370 0.000000699 3 9 -0.000001243 -0.000000127 -0.000000601 4 8 -0.000000068 -0.000000052 0.000000032 5 1 -0.000000114 -0.000000360 0.000000342 6 7 -0.000001062 0.000000040 -0.000000652 7 7 -0.000001321 0.000000070 -0.000000825 8 7 -0.000000846 0.000000162 -0.000000669 9 7 0.000000484 0.000000213 0.000000050 10 7 0.000002100 0.000000676 0.000000399 11 6 -0.000001503 -0.000000061 -0.000000802 12 6 -0.000000715 0.000000148 -0.000000508 13 6 -0.000000603 0.000000281 -0.000000611 14 6 -0.000000412 -0.000000122 -0.000000149 15 6 -0.000000893 -0.000000392 -0.000000021 16 6 -0.000000942 -0.000000757 0.000000311 17 6 -0.000001361 -0.000001003 0.000000421 18 6 -0.000001708 -0.000001048 0.000000243 19 6 -0.000001707 -0.000000809 -0.000000138 20 6 -0.000001201 -0.000000380 -0.000000192 21 6 -0.000000172 0.000000090 -0.000000216 22 6 0.000000260 0.000000043 0.000000082 23 6 0.000001176 0.000000218 0.000000370 24 6 0.000000974 0.000000254 0.000000300 25 6 0.000001205 0.000000375 0.000000261 26 6 0.000001711 0.000000457 0.000000466 27 6 0.000001934 0.000000561 0.000000497 28 6 0.000001673 0.000000513 0.000000349 29 6 0.000001164 0.000000407 0.000000204 30 6 0.000000940 0.000000321 0.000000125 31 6 0.000001906 0.000000608 0.000000385 32 1 -0.000001847 -0.000000108 -0.000000913 33 1 -0.000000328 0.000000164 -0.000000375 34 1 -0.000000714 -0.000000757 0.000000441 35 1 -0.000002033 -0.000001328 0.000000360 36 1 -0.000000410 0.000000070 -0.000000286 37 1 0.000001555 0.000000260 0.000000558 38 1 0.000001926 0.000000448 0.000000584 39 1 0.000002342 0.000000604 0.000000631 40 1 0.000000948 0.000000422 0.000000057 41 1 0.000000544 0.000000273 -0.000000001 42 1 -0.000000777 0.000000359 -0.000000832 43 1 -0.000000214 0.000000494 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000020 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 85 DE= 2.18D-11 DEPred=-4.91D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00261 0.00379 0.00449 0.00628 Eigenvalues --- 0.01162 0.01511 0.01546 0.01711 0.01799 Eigenvalues --- 0.01827 0.01839 0.01924 0.02070 0.02075 Eigenvalues --- 0.02077 0.02122 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02268 Eigenvalues --- 0.02385 0.02446 0.02465 0.02509 0.02525 Eigenvalues --- 0.02648 0.04246 0.04511 0.04979 0.05505 Eigenvalues --- 0.05658 0.06306 0.06616 0.07124 0.07425 Eigenvalues --- 0.07660 0.08441 0.09360 0.11660 0.12689 Eigenvalues --- 0.15078 0.15659 0.15820 0.15944 0.15980 Eigenvalues --- 0.16000 0.16007 0.16009 0.16055 0.16148 Eigenvalues --- 0.16211 0.16398 0.18832 0.21040 0.22046 Eigenvalues --- 0.22695 0.23012 0.23170 0.23693 0.23753 Eigenvalues --- 0.23848 0.24250 0.24688 0.24805 0.24991 Eigenvalues --- 0.25077 0.25348 0.25850 0.26024 0.26389 Eigenvalues --- 0.27698 0.28769 0.32205 0.33487 0.34331 Eigenvalues --- 0.34454 0.34851 0.35003 0.35242 0.35340 Eigenvalues --- 0.35367 0.35399 0.35451 0.35580 0.35841 Eigenvalues --- 0.35877 0.36052 0.36335 0.37000 0.40417 Eigenvalues --- 0.40594 0.41020 0.41381 0.42052 0.42503 Eigenvalues --- 0.43291 0.44444 0.44924 0.45764 0.46105 Eigenvalues --- 0.46646 0.46661 0.46891 0.47432 0.48866 Eigenvalues --- 0.49542 0.51013 0.51735 0.52452 0.52627 Eigenvalues --- 0.54106 0.54466 0.54998 0.55976 0.57302 Eigenvalues --- 0.60253 0.66307 1.26956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.33419470D-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= 8.12241342D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 1.02085 D45 0.09630 -0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22989 -0.00000 0.00000 -0.00001 -0.00001 2.22987 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10823 D52 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02806 D58 0.07395 0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00006 -0.00006 -3.09000 D80 0.05225 -0.00000 0.00000 -0.00006 -0.00006 0.05219 D81 0.06227 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.798340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199683 5.353760 7.722906 2 9 0 -0.353526 7.414107 1.484385 3 9 0 2.963310 10.151450 4.811896 4 8 0 2.740279 5.924218 5.048017 5 1 0 1.794835 5.733456 4.986843 6 7 0 5.151501 6.093410 1.618919 7 7 0 4.904628 8.153382 2.518816 8 7 0 4.749090 7.200259 3.462764 9 7 0 1.888318 7.724064 8.746887 10 7 0 -0.113424 9.155272 15.937383 11 6 0 5.144335 7.439329 1.434986 12 6 0 4.894514 5.982190 2.908580 13 6 0 4.423724 7.547767 4.821983 14 6 0 2.926512 7.315733 5.137600 15 6 0 2.019884 8.094268 4.129287 16 6 0 1.196832 7.390916 3.244516 17 6 0 0.432050 8.102547 2.332742 18 6 0 0.409435 9.498737 2.320016 19 6 0 1.253615 10.187263 3.171578 20 6 0 2.052427 9.486096 4.033087 21 6 0 2.575593 7.839578 6.472956 22 6 0 2.212811 7.118830 7.595199 23 6 0 1.762090 5.501671 9.342434 24 6 0 1.641636 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062484 6.428580 12.129247 27 6 0 0.707162 6.896656 13.383987 28 6 0 0.552434 8.273067 13.593222 29 6 0 0.757212 9.172980 12.538529 30 6 0 1.111768 8.694499 11.288485 31 6 0 0.185237 8.759839 14.886354 32 1 0 5.327070 7.908264 0.477484 33 1 0 4.806019 5.068105 3.477519 34 1 0 1.175386 6.308201 3.204910 35 1 0 -0.315157 9.996470 1.675675 36 1 0 2.591974 8.917315 6.599777 37 1 0 1.604537 4.619033 9.947619 38 1 0 1.182054 5.359789 11.989188 39 1 0 0.550226 6.202917 14.202490 40 1 0 0.637061 10.238038 12.704111 41 1 0 1.271648 9.382213 10.465768 42 1 0 4.678253 8.595890 4.964096 43 1 0 5.011950 6.930229 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820482 5.662831 5.608117 4.195394 4.768615 7 N 6.499012 5.409690 3.608213 4.006299 4.649517 8 N 5.296965 5.476896 3.703876 2.859480 3.633449 9 N 2.600736 7.606961 4.746784 4.200824 4.255489 10 N 9.342355 14.559480 11.585988 11.711602 11.630331 11 C 7.249725 5.498141 4.849329 4.596633 5.171542 12 C 5.552907 5.623223 4.973418 3.036656 3.740195 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.478000 17 C 6.303509 1.345655 4.092857 4.176812 3.809728 18 C 7.041096 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693299 22 C 1.769733 6.634404 4.184113 2.862422 2.982865 23 C 1.684113 8.359556 6.602208 4.424638 4.361876 24 C 2.559647 8.498661 6.067836 4.892954 4.870498 25 C 3.989778 9.719733 7.073191 6.352115 6.306128 26 C 4.675929 10.783758 8.427130 7.294738 7.213423 27 C 6.054419 11.957982 9.442703 8.635254 8.546818 28 C 6.759911 12.173023 9.297974 9.128214 9.058860 29 C 6.313272 11.248176 8.094759 8.402071 8.362712 30 C 5.005742 9.995342 6.891815 7.019256 6.996073 31 C 8.183787 13.480135 10.542722 10.552814 10.476169 32 H 8.294708 5.790268 5.422764 5.614062 6.127054 33 H 4.989779 6.008095 5.569249 2.732522 3.433363 34 H 4.729950 2.553587 4.533171 2.448137 1.972139 35 H 8.027962 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657040 37 H 2.417307 9.125392 7.670042 5.196107 5.087971 38 H 4.385975 10.813377 8.811720 7.136281 7.039032 39 H 6.739940 12.807574 10.468866 9.416921 9.311154 40 H 7.149152 11.611981 8.228365 9.035948 9.010434 41 H 4.961147 9.337015 5.951446 6.592923 6.603466 42 H 4.926027 6.230874 2.320337 3.301608 4.063021 43 H 3.913077 6.722327 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933347 6.031612 0.000000 10 N 15.559976 14.361147 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793907 14.314245 13 C 3.592274 2.429529 1.440174 4.675920 12.112882 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484686 3.304369 2.948231 4.634284 12.046073 16 C 4.468276 3.854314 3.564059 5.555648 12.881715 17 C 5.178745 4.476735 4.552791 6.588264 13.656208 18 C 5.880049 4.696409 5.041971 6.829438 13.631729 19 C 5.862073 4.229972 4.607095 6.128153 12.880201 20 C 5.190644 3.493450 3.580825 5.035036 12.104239 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455232 7.966735 6.810131 2.304266 7.769151 24 C 8.866283 8.018657 7.000690 1.337840 6.855097 25 C 10.289014 9.327625 8.364668 2.436104 5.384585 26 C 11.282704 10.492730 9.449576 3.714922 4.829027 27 C 12.602150 11.715375 10.717277 4.856175 3.506357 28 C 13.011006 11.899511 11.017669 5.056971 2.591668 29 C 12.166817 10.891982 10.109216 4.213705 3.508636 30 C 10.797482 9.570040 8.758126 2.829222 4.829665 31 C 14.415217 13.251280 12.399979 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582806 14.005501 34 H 4.286140 4.216949 3.692372 5.764239 13.110405 35 H 6.717250 5.599465 6.054674 7.747333 14.287919 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171804 8.863934 7.655344 3.341183 7.707537 38 H 11.128217 10.552235 9.423958 4.074448 5.627806 39 H 13.398881 12.620355 11.574406 5.819621 3.488078 40 H 12.666476 11.238245 10.561221 4.852354 3.491369 41 H 10.204716 8.823979 8.117610 2.466636 5.648761 42 H 4.204352 2.495285 2.051049 4.780515 11.986914 43 H 3.977836 3.228979 2.076943 4.571167 11.834273 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770212 2.560652 1.563582 0.000000 16 C 4.342755 3.971173 3.595252 2.565387 1.398191 17 C 4.842671 4.974042 4.736830 3.835185 2.397678 18 C 5.238676 5.729611 5.116702 4.363480 2.799917 19 C 5.069970 5.568479 4.443013 3.861284 2.425902 20 C 4.527613 4.649660 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572513 2.566697 3.605724 23 C 8.815999 7.171991 5.630744 4.725180 5.827943 24 C 9.020058 7.602983 5.681668 4.787967 5.746607 25 C 10.384107 9.028338 7.001463 6.157608 7.021807 26 C 11.491316 9.995220 8.120753 7.290046 8.227424 27 C 12.757807 11.318319 9.356532 8.550091 9.423746 28 C 13.023186 11.758544 9.614967 8.834607 9.578698 29 C 12.064040 10.956019 8.696535 7.932779 8.571658 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397073 13.166614 10.987514 10.229284 10.932677 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367528 4.164735 34 H 4.490506 3.745131 3.834469 2.795864 2.181212 35 H 6.033486 6.691425 6.192931 5.447907 3.884713 36 H 5.947610 5.248008 2.896813 2.194298 2.666086 37 H 9.641015 7.888614 6.541976 5.670635 6.789902 38 H 11.463653 9.829913 8.164833 7.335742 8.364054 39 H 13.625114 12.102644 10.237506 9.437020 10.354059 40 H 12.455580 11.497417 9.149006 8.428140 8.946260 41 H 10.016363 9.044137 6.719604 5.949646 6.509197 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476012 5.642008 6.061656 5.468433 4.279989 23 C 6.408850 7.594033 8.192714 7.764843 6.644479 24 C 6.519511 7.596139 7.962528 7.366982 6.288564 25 C 7.823648 8.809536 9.055684 8.400700 7.402340 26 C 8.937706 9.958470 10.299191 9.716175 8.710694 27 C 10.163314 11.120246 11.369737 10.743371 9.795625 28 C 10.406207 11.262414 11.340541 10.619155 9.752825 29 C 9.473526 10.266920 10.229617 9.434774 8.609191 30 C 8.149356 9.000986 9.031805 8.254250 7.358822 31 C 11.765614 12.573231 12.590039 11.849682 11.036632 32 H 4.998298 5.238411 5.487045 5.389342 5.084797 33 H 4.298368 5.445178 6.348249 6.238506 5.235415 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265063 8.455528 9.133461 8.777418 7.672717 38 H 8.977471 10.066389 10.546123 10.052854 9.004638 39 H 11.041134 12.021376 12.331887 11.749502 10.791322 40 H 9.894614 10.590923 10.412867 9.552587 8.817898 41 H 7.491150 8.275782 8.192085 7.338504 6.480724 42 H 4.065612 5.019726 5.101872 4.180160 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853330 10.012247 11.356744 33 H 4.650646 5.280672 6.621987 7.226286 8.671588 34 H 3.871152 4.583449 6.218031 6.559856 7.927875 35 H 6.001877 7.050688 9.126739 8.863395 9.893397 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206458 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874546 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474656 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103117 5.912489 7.107368 43 H 2.774750 3.498386 5.227473 5.401939 6.716471 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495589 13.745717 13.962551 12.959627 11.630334 33 H 9.524566 10.875769 11.432070 10.739867 9.370668 34 H 8.925863 10.206818 10.590835 9.772322 8.428680 35 H 11.131258 12.154775 12.072728 10.946676 9.804966 36 H 6.253653 7.325373 7.313210 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313267 9.463167 9.570184 8.548663 7.261366 43 H 7.728357 8.978145 9.333063 8.520563 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850761 4.163917 0.000000 34 H 11.976939 5.218767 3.846251 0.000000 35 H 13.277865 6.134410 7.332248 4.261878 0.000000 36 H 8.630443 6.780959 5.428343 4.509913 5.819173 37 H 6.599378 10.693912 7.232797 6.964308 10.051225 38 H 4.576850 12.497809 9.255632 8.835331 11.406534 39 H 2.671842 14.632233 11.594162 11.015838 13.117204 40 H 2.674210 13.300919 11.368308 10.294088 11.072104 41 H 4.594478 10.880477 8.940857 7.885358 8.953267 42 H 10.893360 4.585137 3.830339 4.538538 6.140804 43 H 10.707477 5.131678 2.760713 4.516373 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609812 2.212513 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544378 6.333046 4.960388 4.305216 0.000000 41 H 4.111602 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078038 8.488091 10.397830 8.884578 43 H 3.317051 6.056970 7.692598 9.801951 9.050144 41 42 43 41 H 0.000000 42 H 6.518562 0.000000 43 H 6.678996 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963218600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000058 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1977. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2305 2127. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1977. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2524 1381. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 0.000000128 0.000000308 2 9 -0.000001443 -0.000001364 0.000000702 3 9 -0.000001202 -0.000000103 -0.000000588 4 8 -0.000000061 -0.000000154 0.000000073 5 1 -0.000000090 -0.000000343 0.000000375 6 7 -0.000001083 -0.000000015 -0.000000645 7 7 -0.000001398 0.000000041 -0.000000863 8 7 -0.000000806 0.000000128 -0.000000660 9 7 0.000000472 0.000000158 0.000000028 10 7 0.000002111 0.000000673 0.000000403 11 6 -0.000001437 0.000000044 -0.000000794 12 6 -0.000000728 0.000000155 -0.000000478 13 6 -0.000000576 0.000000241 -0.000000566 14 6 -0.000000481 0.000000062 -0.000000225 15 6 -0.000000812 -0.000000555 0.000000057 16 6 -0.000000981 -0.000000690 0.000000251 17 6 -0.000001391 -0.000001030 0.000000420 18 6 -0.000001724 -0.000001144 0.000000183 19 6 -0.000001673 -0.000000657 -0.000000094 20 6 -0.000001264 -0.000000390 -0.000000210 21 6 -0.000000182 -0.000000012 -0.000000154 22 6 0.000000352 0.000000161 0.000000083 23 6 0.000001209 0.000000244 0.000000373 24 6 0.000000892 0.000000258 0.000000286 25 6 0.000001228 0.000000357 0.000000269 26 6 0.000001741 0.000000449 0.000000430 27 6 0.000001963 0.000000575 0.000000506 28 6 0.000001683 0.000000501 0.000000313 29 6 0.000001135 0.000000422 0.000000197 30 6 0.000000934 0.000000309 0.000000117 31 6 0.000001880 0.000000627 0.000000418 32 1 -0.000001840 -0.000000110 -0.000000933 33 1 -0.000000328 0.000000179 -0.000000376 34 1 -0.000000714 -0.000000757 0.000000453 35 1 -0.000002050 -0.000001323 0.000000351 36 1 -0.000000421 0.000000063 -0.000000297 37 1 0.000001576 0.000000284 0.000000574 38 1 0.000001968 0.000000442 0.000000556 39 1 0.000002352 0.000000601 0.000000640 40 1 0.000000934 0.000000417 0.000000055 41 1 0.000000528 0.000000272 -0.000000011 42 1 -0.000000760 0.000000355 -0.000000829 43 1 -0.000000221 0.000000500 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000024 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 86 DE= -3.46D-11 DEPred=-6.80D-12 R= 5.08D+00 Trust test= 5.08D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00254 0.00393 0.00448 0.00645 Eigenvalues --- 0.01164 0.01510 0.01539 0.01712 0.01797 Eigenvalues --- 0.01807 0.01841 0.01951 0.02073 0.02075 Eigenvalues --- 0.02081 0.02118 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02197 0.02211 0.02217 0.02268 Eigenvalues --- 0.02371 0.02447 0.02463 0.02510 0.02529 Eigenvalues --- 0.02659 0.04244 0.04541 0.04976 0.05506 Eigenvalues --- 0.05666 0.06347 0.06623 0.07106 0.07426 Eigenvalues --- 0.07659 0.08441 0.09372 0.11622 0.12688 Eigenvalues --- 0.15050 0.15679 0.15818 0.15940 0.15982 Eigenvalues --- 0.15999 0.16007 0.16009 0.16057 0.16152 Eigenvalues --- 0.16217 0.16408 0.18823 0.21107 0.22046 Eigenvalues --- 0.22692 0.23007 0.23160 0.23688 0.23794 Eigenvalues --- 0.23852 0.24260 0.24665 0.24813 0.24997 Eigenvalues --- 0.25092 0.25344 0.25849 0.26047 0.26382 Eigenvalues --- 0.27683 0.28769 0.32175 0.33451 0.34343 Eigenvalues --- 0.34458 0.34860 0.35003 0.35243 0.35340 Eigenvalues --- 0.35368 0.35399 0.35451 0.35580 0.35841 Eigenvalues --- 0.35881 0.36048 0.36428 0.37005 0.40416 Eigenvalues --- 0.40655 0.41035 0.41421 0.42053 0.42502 Eigenvalues --- 0.43282 0.44458 0.44919 0.45761 0.46154 Eigenvalues --- 0.46653 0.46663 0.46907 0.47400 0.48910 Eigenvalues --- 0.49557 0.50977 0.51754 0.52456 0.52659 Eigenvalues --- 0.54104 0.54457 0.55002 0.55958 0.57269 Eigenvalues --- 0.60233 0.66276 1.26955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.10285830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42197 0.57803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 -0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 -0.00000 -0.00000 0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 0.00000 -0.00000 0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00000 0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 -0.00000 0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 -0.00000 0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D76 3.13585 0.00000 -0.00000 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-0.00381 D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-8.867992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199668 5.353761 7.722902 2 9 0 -0.353514 7.414124 1.484367 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740264 5.924220 5.048014 5 1 0 1.794819 5.733463 4.986840 6 7 0 5.151503 6.093399 1.618928 7 7 0 4.904631 8.153372 2.518823 8 7 0 4.749088 7.200251 3.462770 9 7 0 1.888311 7.724065 8.746886 10 7 0 -0.113410 9.155266 15.937390 11 6 0 5.144341 7.439318 1.434994 12 6 0 4.894511 5.982181 2.908588 13 6 0 4.423718 7.547761 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129282 16 6 0 1.196834 7.390925 3.244506 17 6 0 0.432059 8.102560 2.332729 18 6 0 0.409448 9.498750 2.320005 19 6 0 1.253626 10.187272 3.171572 20 6 0 2.052432 9.486101 4.033085 21 6 0 2.575583 7.839579 6.472954 22 6 0 2.212800 7.118832 7.595197 23 6 0 1.762080 5.501672 9.342432 24 6 0 1.641630 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062524 6.428582 12.129257 27 6 0 0.707206 6.896656 13.383999 28 6 0 0.552440 8.273064 13.593226 29 6 0 0.757178 9.172976 12.538524 30 6 0 1.111731 8.694496 11.288478 31 6 0 0.185247 8.759835 14.886360 32 1 0 5.327080 7.908252 0.477492 33 1 0 4.806012 5.068097 3.477527 34 1 0 1.175385 6.308211 3.204898 35 1 0 -0.315138 9.996487 1.675660 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604524 4.619035 9.947617 38 1 0 1.182127 5.359793 11.989204 39 1 0 0.550303 6.202918 14.202509 40 1 0 0.636998 10.238031 12.704101 41 1 0 1.271579 9.382209 10.465754 42 1 0 4.678252 8.595882 4.964102 43 1 0 5.011938 6.930219 5.505241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048628 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820477 5.662829 5.608121 4.195394 4.768618 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296960 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606972 4.746784 4.200824 4.255489 10 N 9.342354 14.559502 11.585991 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171543 12 C 5.552902 5.623223 4.973422 3.036657 3.740199 13 C 4.263254 5.829196 2.985312 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021130 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041102 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889247 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634411 4.184112 2.862422 2.982865 23 C 1.684113 8.359569 6.602207 4.424637 4.361878 24 C 2.559647 8.498675 6.067835 4.892953 4.870500 25 C 3.989777 9.719751 7.073191 6.352115 6.306129 26 C 4.675928 10.783791 8.427128 7.294737 7.213430 27 C 6.054418 11.958016 9.442702 8.635253 8.546824 28 C 6.759911 12.173044 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402070 8.362708 30 C 5.005742 9.995344 6.891818 7.019255 6.996068 31 C 8.183786 13.480157 10.542724 10.552813 10.476170 32 H 8.294703 5.790260 5.422769 5.614061 6.127055 33 H 4.989774 6.008098 5.569252 2.732524 3.433369 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027969 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417307 9.125406 7.670042 5.196106 5.087973 38 H 4.385973 10.813421 8.811715 7.136280 7.039043 39 H 6.739939 12.807617 10.468864 9.416920 9.311164 40 H 7.149151 11.611976 8.228371 9.035948 9.010427 41 H 4.961147 9.337002 5.951452 6.592923 6.603456 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031609 0.000000 10 N 15.559971 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112876 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634289 12.046081 16 C 4.468275 3.854309 3.564057 5.555655 12.881729 17 C 5.178745 4.476730 4.552789 6.588273 13.656227 18 C 5.880052 4.696407 5.041972 6.829446 13.631747 19 C 5.862077 4.229972 4.607097 6.128159 12.880215 20 C 5.190648 3.493451 3.580827 5.035040 12.104248 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455226 7.966730 6.810125 2.304266 7.769150 24 C 8.866278 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364662 2.436105 5.384585 26 C 11.282691 10.492718 9.449562 3.714921 4.829027 27 C 12.602139 11.715365 10.717265 4.856175 3.506357 28 C 13.011001 11.899508 11.017664 5.056972 2.591668 29 C 12.166819 10.891987 10.109219 4.213707 3.508636 30 C 10.797485 9.570045 8.758130 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286136 4.216942 3.692369 5.764246 13.110418 35 H 6.717252 5.599463 6.054674 7.747343 14.287942 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128197 10.552216 9.423936 4.074446 5.627806 39 H 13.398865 12.620340 11.574388 5.819620 3.488078 40 H 12.666483 11.238255 10.561230 4.852355 3.491369 41 H 10.204725 8.823991 8.117622 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977835 3.228980 2.076943 4.571160 11.834263 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971173 3.595250 2.565387 1.398191 17 C 4.842667 4.974043 4.736830 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422080 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815993 7.171985 5.630738 4.725180 5.827948 24 C 9.020054 7.602977 5.681662 4.787967 5.746612 25 C 10.384103 9.028332 7.001457 6.157608 7.021813 26 C 11.491305 9.995206 8.120737 7.290044 8.227434 27 C 12.757797 11.318305 9.356518 8.550089 9.423757 28 C 13.023183 11.758538 9.614961 8.834608 9.578705 29 C 12.064044 10.956020 8.696538 7.932781 8.571661 30 C 10.720475 9.585857 7.355254 6.559551 7.241485 31 C 14.397070 13.166608 10.987508 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834466 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888607 6.541969 5.670634 6.789906 38 H 11.463635 9.829891 8.164809 7.335738 8.364066 39 H 13.625099 12.102625 10.237486 9.437017 10.354072 40 H 12.455589 11.497424 9.149016 8.428144 8.946261 41 H 10.016374 9.044147 6.719619 5.949650 6.509194 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969102 4.261262 2.989596 22 C 4.476017 5.642015 6.061661 5.468436 4.279991 23 C 6.408859 7.594044 8.192724 7.764849 6.644482 24 C 6.519521 7.596150 7.962539 7.366989 6.288568 25 C 7.823659 8.809550 9.055697 8.400709 7.402346 26 C 8.937726 9.958497 10.299217 9.716192 8.710703 27 C 10.163334 11.120273 11.369763 10.743388 9.795634 28 C 10.406220 11.262431 11.340558 10.619168 9.752832 29 C 9.473530 10.266925 10.229622 9.434779 8.609195 30 C 8.149357 9.000988 9.031807 8.254252 7.358824 31 C 11.765627 12.573249 12.590057 11.849695 11.036640 32 H 4.998293 5.238406 5.487043 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265073 8.455539 9.133471 8.777424 7.672721 38 H 8.977497 10.066424 10.546156 10.052875 9.004648 39 H 11.041159 12.021410 12.331920 11.749524 10.791334 40 H 9.894612 10.590920 10.412865 9.552586 8.817900 41 H 7.491143 8.275771 8.192074 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547506 4.970242 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621979 7.226280 8.671581 34 H 3.871154 4.583455 6.218041 6.559866 7.927886 35 H 6.001878 7.050694 9.126751 8.863408 9.893412 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774768 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103111 5.912483 7.107362 43 H 2.774749 3.498381 5.227462 5.401929 6.716460 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495579 13.745708 13.962549 12.959631 11.630339 33 H 9.524550 10.875754 11.432062 10.739868 9.370669 34 H 8.925884 10.206838 10.590848 9.772326 8.428682 35 H 11.131288 12.154807 12.072748 10.946682 9.804968 36 H 6.253651 7.325371 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313250 9.463152 9.570178 8.548668 7.261373 43 H 7.728331 8.978122 9.333052 8.520565 7.195146 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976952 5.218760 3.846253 0.000000 35 H 13.277887 6.134408 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509915 5.819173 37 H 6.599375 10.693907 7.232789 6.964318 10.051237 38 H 4.576851 12.497792 9.255608 8.835359 11.406573 39 H 2.671842 14.632221 11.594142 11.015864 13.117244 40 H 2.674210 13.300929 11.368313 10.294085 11.072100 41 H 4.594478 10.880488 8.940866 7.885350 8.953254 42 H 10.893355 4.585137 3.830339 4.538536 6.140805 43 H 10.707467 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544384 6.333042 4.960388 4.305216 0.000000 41 H 4.111609 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078032 8.488064 10.397808 8.884591 43 H 3.317051 6.056959 7.692560 9.801920 9.050155 41 42 43 41 H 0.000000 42 H 6.518581 0.000000 43 H 6.679015 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961750254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000034 0.000019 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2442 2008. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000770 0.000000122 0.000000308 2 9 -0.000001449 -0.000001363 0.000000716 3 9 -0.000001191 -0.000000079 -0.000000559 4 8 -0.000000097 -0.000000110 0.000000073 5 1 -0.000000081 -0.000000358 0.000000355 6 7 -0.000001086 0.000000019 -0.000000635 7 7 -0.000001348 0.000000049 -0.000000813 8 7 -0.000000852 0.000000182 -0.000000664 9 7 0.000000471 0.000000192 0.000000060 10 7 0.000002099 0.000000675 0.000000399 11 6 -0.000001467 -0.000000028 -0.000000800 12 6 -0.000000709 0.000000135 -0.000000516 13 6 -0.000000558 0.000000264 -0.000000634 14 6 -0.000000415 -0.000000045 -0.000000190 15 6 -0.000000890 -0.000000440 -0.000000029 16 6 -0.000000956 -0.000000740 0.000000296 17 6 -0.000001380 -0.000001046 0.000000410 18 6 -0.000001731 -0.000001059 0.000000221 19 6 -0.000001680 -0.000000730 -0.000000123 20 6 -0.000001267 -0.000000432 -0.000000233 21 6 -0.000000180 0.000000044 -0.000000152 22 6 0.000000297 0.000000087 0.000000070 23 6 0.000001185 0.000000231 0.000000386 24 6 0.000000959 0.000000254 0.000000233 25 6 0.000001209 0.000000356 0.000000282 26 6 0.000001715 0.000000440 0.000000468 27 6 0.000001945 0.000000524 0.000000494 28 6 0.000001670 0.000000509 0.000000349 29 6 0.000001166 0.000000432 0.000000161 30 6 0.000000939 0.000000346 0.000000130 31 6 0.000001899 0.000000620 0.000000412 32 1 -0.000001847 -0.000000106 -0.000000913 33 1 -0.000000325 0.000000169 -0.000000378 34 1 -0.000000705 -0.000000746 0.000000447 35 1 -0.000002026 -0.000001329 0.000000356 36 1 -0.000000411 0.000000069 -0.000000299 37 1 0.000001566 0.000000283 0.000000560 38 1 0.000001940 0.000000455 0.000000574 39 1 0.000002342 0.000000604 0.000000632 40 1 0.000000945 0.000000425 0.000000059 41 1 0.000000541 0.000000267 0.000000003 42 1 -0.000000784 0.000000349 -0.000000827 43 1 -0.000000224 0.000000505 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000007 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 87 DE= 1.86D-11 DEPred=-8.87D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00260 0.00381 0.00449 0.00623 Eigenvalues --- 0.01159 0.01513 0.01546 0.01711 0.01799 Eigenvalues --- 0.01825 0.01841 0.01919 0.02069 0.02075 Eigenvalues --- 0.02077 0.02125 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02271 Eigenvalues --- 0.02386 0.02447 0.02466 0.02508 0.02525 Eigenvalues --- 0.02646 0.04245 0.04517 0.04976 0.05503 Eigenvalues --- 0.05660 0.06301 0.06616 0.07128 0.07425 Eigenvalues --- 0.07656 0.08442 0.09361 0.11710 0.12690 Eigenvalues --- 0.15086 0.15661 0.15811 0.15948 0.15980 Eigenvalues --- 0.16000 0.16007 0.16009 0.16057 0.16149 Eigenvalues --- 0.16218 0.16406 0.18836 0.21020 0.22047 Eigenvalues --- 0.22693 0.23012 0.23182 0.23687 0.23769 Eigenvalues --- 0.23840 0.24255 0.24683 0.24804 0.24988 Eigenvalues --- 0.25077 0.25358 0.25850 0.26029 0.26392 Eigenvalues --- 0.27693 0.28778 0.32214 0.33522 0.34340 Eigenvalues --- 0.34466 0.34850 0.35004 0.35241 0.35340 Eigenvalues --- 0.35367 0.35398 0.35451 0.35580 0.35840 Eigenvalues --- 0.35878 0.36057 0.36365 0.37001 0.40420 Eigenvalues --- 0.40563 0.41021 0.41377 0.42051 0.42502 Eigenvalues --- 0.43291 0.44485 0.44909 0.45765 0.46117 Eigenvalues --- 0.46641 0.46662 0.46895 0.47426 0.48897 Eigenvalues --- 0.49537 0.51051 0.51736 0.52445 0.52621 Eigenvalues --- 0.54119 0.54464 0.55000 0.55953 0.57303 Eigenvalues --- 0.60264 0.66370 1.26955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.11517572D-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= 7.84564924D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08078 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 0.00000 0.00000 0.00000 0.00000 1.02085 D45 0.09629 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19649 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00001 -0.00001 2.22987 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10824 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08996 -0.00000 0.00000 -0.00003 -0.00003 -3.08999 D80 0.05223 -0.00000 0.00000 -0.00003 -0.00003 0.05220 D81 0.06225 -0.00000 0.00000 -0.00003 -0.00003 0.06222 D82 -3.07875 -0.00000 0.00000 -0.00003 -0.00003 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.674463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199680 5.353760 7.722905 2 9 0 -0.353524 7.414109 1.484383 3 9 0 2.963310 10.151450 4.811896 4 8 0 2.740277 5.924218 5.048016 5 1 0 1.794833 5.733457 4.986843 6 7 0 5.151503 6.093409 1.618920 7 7 0 4.904628 8.153381 2.518817 8 7 0 4.749090 7.200258 3.462765 9 7 0 1.888317 7.724064 8.746886 10 7 0 -0.113421 9.155271 15.937384 11 6 0 5.144336 7.439328 1.434987 12 6 0 4.894515 5.982189 2.908581 13 6 0 4.423723 7.547766 4.821984 14 6 0 2.926511 7.315733 5.137600 15 6 0 2.019884 8.094269 4.129286 16 6 0 1.196833 7.390917 3.244515 17 6 0 0.432051 8.102548 2.332741 18 6 0 0.409436 9.498738 2.320015 19 6 0 1.253616 10.187264 3.171578 20 6 0 2.052427 9.486096 4.033087 21 6 0 2.575592 7.839578 6.472955 22 6 0 2.212809 7.118831 7.595198 23 6 0 1.762088 5.501671 9.342433 24 6 0 1.641635 6.846400 9.726003 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062488 6.428581 12.129248 27 6 0 0.707167 6.896656 13.383989 28 6 0 0.552435 8.273067 13.593223 29 6 0 0.757209 9.172980 12.538529 30 6 0 1.111764 8.694499 11.288484 31 6 0 0.185239 8.759839 14.886355 32 1 0 5.327071 7.908263 0.477485 33 1 0 4.806020 5.068104 3.477520 34 1 0 1.175386 6.308202 3.204908 35 1 0 -0.315156 9.996471 1.675674 36 1 0 2.591972 8.917315 6.599777 37 1 0 1.604534 4.619033 9.947619 38 1 0 1.182062 5.359789 11.989190 39 1 0 0.550235 6.202917 14.202492 40 1 0 0.637055 10.238037 12.704111 41 1 0 1.271640 9.382213 10.465766 42 1 0 4.678253 8.595889 4.964097 43 1 0 5.011949 6.930227 5.505234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820481 5.662832 5.608117 4.195394 4.768616 7 N 6.499011 5.409689 3.608213 4.006298 4.649516 8 N 5.296965 5.476896 3.703876 2.859480 3.633449 9 N 2.600736 7.606963 4.746784 4.200824 4.255489 10 N 9.342355 14.559483 11.585989 11.711603 11.630331 11 C 7.249724 5.498140 4.849329 4.596633 5.171542 12 C 5.552907 5.623224 4.973419 3.036657 3.740196 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.478000 17 C 6.303509 1.345655 4.092857 4.176812 3.809728 18 C 7.041096 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634404 4.184113 2.862422 2.982865 23 C 1.684113 8.359557 6.602207 4.424638 4.361877 24 C 2.559647 8.498662 6.067836 4.892954 4.870499 25 C 3.989777 9.719735 7.073191 6.352115 6.306128 26 C 4.675928 10.783761 8.427130 7.294738 7.213424 27 C 6.054419 11.957986 9.442703 8.635254 8.546819 28 C 6.759911 12.173026 9.297975 9.128214 9.058860 29 C 6.313272 11.248177 8.094760 8.402071 8.362712 30 C 5.005742 9.995342 6.891815 7.019256 6.996073 31 C 8.183787 13.480138 10.542722 10.552814 10.476170 32 H 8.294707 5.790267 5.422764 5.614062 6.127054 33 H 4.989779 6.008097 5.569250 2.732523 3.433365 34 H 4.729950 2.553587 4.533170 2.448137 1.972140 35 H 8.027962 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125393 7.670042 5.196107 5.087971 38 H 4.385974 10.813381 8.811719 7.136281 7.039033 39 H 6.739940 12.807579 10.468865 9.416921 9.311156 40 H 7.149152 11.611981 8.228366 9.035948 9.010434 41 H 4.961147 9.337014 5.951447 6.592923 6.603465 42 H 4.926027 6.230874 2.320337 3.301608 4.063021 43 H 3.913076 6.722327 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361147 13.530788 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521211 12 C 1.319711 2.205922 1.346091 6.793907 14.314244 13 C 3.592274 2.429529 1.440174 4.675920 12.112881 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484686 3.304368 2.948232 4.634285 12.046074 16 C 4.468277 3.854313 3.564059 5.555648 12.881717 17 C 5.178745 4.476734 4.552791 6.588264 13.656211 18 C 5.880051 4.696409 5.041972 6.829438 13.631731 19 C 5.862074 4.229972 4.607096 6.128154 12.880203 20 C 5.190645 3.493450 3.580826 5.035036 12.104240 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455232 7.966734 6.810131 2.304266 7.769151 24 C 8.866283 8.018656 7.000689 1.337840 6.855097 25 C 10.289014 9.327624 8.364667 2.436104 5.384585 26 C 11.282702 10.492728 9.449574 3.714921 4.829027 27 C 12.602149 11.715373 10.717276 4.856175 3.506357 28 C 13.011005 11.899511 11.017668 5.056971 2.591668 29 C 12.166817 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415216 13.251280 12.399978 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582806 14.005501 34 H 4.286140 4.216948 3.692372 5.764240 13.110407 35 H 6.717252 5.599465 6.054675 7.747333 14.287922 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171804 8.863933 7.655343 3.341183 7.707536 38 H 11.128214 10.552232 9.423956 4.074447 5.627806 39 H 13.398879 12.620353 11.574404 5.819621 3.488078 40 H 12.666476 11.238246 10.561222 4.852354 3.491369 41 H 10.204717 8.823980 8.117611 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986913 43 H 3.977836 3.228980 2.076943 4.571166 11.834272 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342755 3.971174 3.595252 2.565387 1.398191 17 C 4.842670 4.974043 4.736831 3.835185 2.397678 18 C 5.238676 5.729613 5.116702 4.363480 2.799917 19 C 5.069971 5.568480 4.443014 3.861284 2.425902 20 C 4.527614 4.649660 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572513 2.566697 3.605724 23 C 8.815998 7.171991 5.630743 4.725180 5.827944 24 C 9.020057 7.602982 5.681667 4.787967 5.746607 25 C 10.384107 9.028337 7.001462 6.157608 7.021808 26 C 11.491315 9.995219 8.120750 7.290046 8.227425 27 C 12.757805 11.318317 9.356530 8.550090 9.423748 28 C 13.023186 11.758544 9.614966 8.834607 9.578699 29 C 12.064041 10.956019 8.696535 7.932780 8.571659 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397073 13.166613 10.987513 10.229284 10.932678 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367529 4.164736 34 H 4.490505 3.745132 3.834468 2.795864 2.181212 35 H 6.033487 6.691427 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641014 7.888613 6.541975 5.670635 6.789902 38 H 11.463651 9.829911 8.164830 7.335742 8.364055 39 H 13.625112 12.102641 10.237503 9.437019 10.354060 40 H 12.455581 11.497417 9.149007 8.428141 8.946260 41 H 10.016364 9.044138 6.719606 5.949647 6.509197 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476012 5.642009 6.061656 5.468433 4.279989 23 C 6.408851 7.594034 8.192714 7.764843 6.644479 24 C 6.519512 7.596140 7.962529 7.366982 6.288564 25 C 7.823649 8.809537 9.055685 8.400700 7.402341 26 C 8.937708 9.958473 10.299194 9.716177 8.710695 27 C 10.163316 11.120249 11.369740 10.743372 9.795626 28 C 10.406209 11.262416 11.340543 10.619157 9.752825 29 C 9.473527 10.266921 10.229618 9.434774 8.609191 30 C 8.149356 9.000987 9.031805 8.254250 7.358822 31 C 11.765616 12.573233 12.590041 11.849683 11.036633 32 H 4.998297 5.238410 5.487045 5.389343 5.084797 33 H 4.298370 5.445179 6.348251 6.238507 5.235416 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893137 2.683751 37 H 7.265064 8.455529 9.133461 8.777418 7.672717 38 H 8.977474 10.066392 10.546126 10.052856 9.004638 39 H 11.041137 12.021380 12.331890 11.749504 10.791323 40 H 9.894614 10.590923 10.412867 9.552586 8.817899 41 H 7.491150 8.275781 8.192083 7.338502 6.480724 42 H 4.065613 5.019726 5.101873 4.180161 2.924758 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809205 9.853329 10.012247 11.356743 33 H 4.650646 5.280672 6.621987 7.226286 8.671588 34 H 3.871152 4.583450 6.218032 6.559857 7.927877 35 H 6.001876 7.050688 9.126740 8.863396 9.893398 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206458 4.843947 2.713279 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474656 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896512 6.103116 5.912488 7.107367 43 H 2.774750 3.498386 5.227472 5.401938 6.716469 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495588 13.745716 13.962550 12.959627 11.630335 33 H 9.524564 10.875767 11.432069 10.739868 9.370668 34 H 8.925866 10.206820 10.590837 9.772323 8.428681 35 H 11.131261 12.154778 12.072730 10.946676 9.804966 36 H 6.253653 7.325372 7.313211 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313264 9.463165 9.570183 8.548663 7.261366 43 H 7.728353 8.978142 9.333061 8.520563 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850760 4.163917 0.000000 34 H 11.976941 5.218766 3.846253 0.000000 35 H 13.277867 6.134410 7.332250 4.261878 0.000000 36 H 8.630443 6.780959 5.428344 4.509914 5.819172 37 H 6.599378 10.693912 7.232797 6.964309 10.051225 38 H 4.576850 12.497806 9.255629 8.835334 11.406537 39 H 2.671842 14.632232 11.594160 11.015841 13.117208 40 H 2.674210 13.300920 11.368309 10.294088 11.072104 41 H 4.594478 10.880478 8.940859 7.885358 8.953265 42 H 10.893359 4.585137 3.830339 4.538538 6.140805 43 H 10.707476 5.131678 2.760712 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544379 6.333046 4.960388 4.305216 0.000000 41 H 4.111603 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078037 8.488087 10.397826 8.884579 43 H 3.317051 6.056968 7.692593 9.801947 9.050145 41 42 43 41 H 0.000000 42 H 6.518564 0.000000 43 H 6.678998 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963063354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000029 -0.000017 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2430 2032. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000738 0.000000125 0.000000286 2 9 -0.000001447 -0.000001362 0.000000710 3 9 -0.000001216 -0.000000103 -0.000000590 4 8 -0.000000084 -0.000000137 0.000000069 5 1 -0.000000077 -0.000000345 0.000000367 6 7 -0.000001087 -0.000000013 -0.000000612 7 7 -0.000001376 0.000000071 -0.000000854 8 7 -0.000000827 0.000000136 -0.000000658 9 7 0.000000468 0.000000162 0.000000050 10 7 0.000002102 0.000000679 0.000000414 11 6 -0.000001450 0.000000019 -0.000000796 12 6 -0.000000717 0.000000124 -0.000000512 13 6 -0.000000568 0.000000261 -0.000000584 14 6 -0.000000453 -0.000000013 -0.000000183 15 6 -0.000000851 -0.000000458 0.000000013 16 6 -0.000000976 -0.000000720 0.000000269 17 6 -0.000001391 -0.000001051 0.000000409 18 6 -0.000001729 -0.000001105 0.000000199 19 6 -0.000001656 -0.000000695 -0.000000086 20 6 -0.000001252 -0.000000403 -0.000000216 21 6 -0.000000183 0.000000012 -0.000000145 22 6 0.000000339 0.000000145 0.000000046 23 6 0.000001199 0.000000245 0.000000402 24 6 0.000000923 0.000000264 0.000000267 25 6 0.000001218 0.000000347 0.000000279 26 6 0.000001731 0.000000454 0.000000442 27 6 0.000001961 0.000000551 0.000000496 28 6 0.000001677 0.000000519 0.000000327 29 6 0.000001144 0.000000421 0.000000184 30 6 0.000000929 0.000000320 0.000000135 31 6 0.000001895 0.000000612 0.000000389 32 1 -0.000001843 -0.000000107 -0.000000924 33 1 -0.000000326 0.000000185 -0.000000384 34 1 -0.000000707 -0.000000758 0.000000448 35 1 -0.000002043 -0.000001321 0.000000347 36 1 -0.000000416 0.000000058 -0.000000300 37 1 0.000001569 0.000000282 0.000000567 38 1 0.000001959 0.000000451 0.000000567 39 1 0.000002350 0.000000602 0.000000641 40 1 0.000000937 0.000000416 0.000000056 41 1 0.000000531 0.000000272 -0.000000008 42 1 -0.000000771 0.000000354 -0.000000831 43 1 -0.000000224 0.000000503 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 88 DE= 1.05D-11 DEPred=-1.67D-12 R=-6.25D+00 Trust test=-6.25D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00255 0.00389 0.00448 0.00641 Eigenvalues --- 0.01164 0.01513 0.01541 0.01712 0.01799 Eigenvalues --- 0.01814 0.01841 0.01947 0.02073 0.02075 Eigenvalues --- 0.02080 0.02119 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02270 Eigenvalues --- 0.02377 0.02446 0.02463 0.02510 0.02528 Eigenvalues --- 0.02660 0.04247 0.04537 0.04976 0.05506 Eigenvalues --- 0.05666 0.06339 0.06621 0.07101 0.07425 Eigenvalues --- 0.07657 0.08441 0.09370 0.11633 0.12690 Eigenvalues --- 0.15052 0.15677 0.15817 0.15941 0.15983 Eigenvalues --- 0.15999 0.16008 0.16009 0.16057 0.16151 Eigenvalues --- 0.16217 0.16407 0.18818 0.21104 0.22046 Eigenvalues --- 0.22693 0.23009 0.23164 0.23687 0.23787 Eigenvalues --- 0.23851 0.24255 0.24668 0.24815 0.24996 Eigenvalues --- 0.25090 0.25348 0.25850 0.26040 0.26387 Eigenvalues --- 0.27684 0.28771 0.32175 0.33453 0.34341 Eigenvalues --- 0.34454 0.34855 0.35004 0.35242 0.35341 Eigenvalues --- 0.35369 0.35400 0.35451 0.35581 0.35841 Eigenvalues --- 0.35881 0.36050 0.36401 0.37001 0.40410 Eigenvalues --- 0.40647 0.41060 0.41395 0.42066 0.42501 Eigenvalues --- 0.43282 0.44465 0.44917 0.45760 0.46154 Eigenvalues --- 0.46651 0.46666 0.46909 0.47405 0.48912 Eigenvalues --- 0.49551 0.50977 0.51767 0.52449 0.52641 Eigenvalues --- 0.54112 0.54458 0.55017 0.55930 0.57272 Eigenvalues --- 0.60232 0.66246 1.26959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.54514237D-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= 7.53912367D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56710 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 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2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 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0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10503 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03760 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33329 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00001 -0.00001 -2.17861 D44 1.02085 0.00000 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-3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11566 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08999 0.00000 0.00000 0.00006 0.00006 -3.08993 D80 0.05220 0.00000 0.00000 0.00006 0.00006 0.05226 D81 0.06222 0.00000 0.00000 0.00006 0.00006 0.06228 D82 -3.07878 0.00000 0.00000 0.00006 0.00006 -3.07871 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-6.833256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199652 5.353763 7.722900 2 9 0 -0.353501 7.414139 1.484346 3 9 0 2.963315 10.151451 4.811901 4 8 0 2.740248 5.924221 5.048013 5 1 0 1.794802 5.733468 4.986837 6 7 0 5.151503 6.093390 1.618936 7 7 0 4.904637 8.153364 2.518831 8 7 0 4.749084 7.200243 3.462777 9 7 0 1.888303 7.724067 8.746886 10 7 0 -0.113395 9.155260 15.937399 11 6 0 5.144349 7.439310 1.435003 12 6 0 4.894504 5.982173 2.908595 13 6 0 4.423710 7.547754 4.821994 14 6 0 2.926493 7.315735 5.137598 15 6 0 2.019882 8.094278 4.129277 16 6 0 1.196836 7.390933 3.244495 17 6 0 0.432069 8.102572 2.332714 18 6 0 0.409464 9.498761 2.319990 19 6 0 1.253639 10.187280 3.171563 20 6 0 2.052436 9.486105 4.033080 21 6 0 2.575572 7.839581 6.472953 22 6 0 2.212788 7.118834 7.595196 23 6 0 1.762070 5.501673 9.342431 24 6 0 1.641625 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067519 26 6 0 1.062563 6.428583 12.129268 27 6 0 0.707249 6.896656 13.384011 28 6 0 0.552448 8.273061 13.593231 29 6 0 0.757146 9.172972 12.538521 30 6 0 1.111696 8.694493 11.288473 31 6 0 0.185259 8.759830 14.886367 32 1 0 5.327095 7.908243 0.477502 33 1 0 4.805998 5.068089 3.477534 34 1 0 1.175383 6.308219 3.204887 35 1 0 -0.315115 9.996501 1.675639 36 1 0 2.591956 8.917318 6.599775 37 1 0 1.604512 4.619037 9.947616 38 1 0 1.182197 5.359797 11.989221 39 1 0 0.550377 6.202919 14.202529 40 1 0 0.636939 10.238025 12.704092 41 1 0 1.271514 9.382205 10.465742 42 1 0 4.678248 8.595874 4.964109 43 1 0 5.011925 6.930210 5.505249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048638 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791795 4.439291 4.573248 0.966435 0.000000 6 N 6.820472 5.662823 5.608123 4.195395 4.768621 7 N 6.499003 5.409680 3.608220 4.006298 4.649519 8 N 5.296955 5.476890 3.703881 2.859481 3.633452 9 N 2.600736 7.606985 4.746784 4.200823 4.255490 10 N 9.342353 14.559529 11.585993 11.711601 11.630334 11 C 7.249717 5.498129 4.849336 4.596634 5.171546 12 C 5.552896 5.623217 4.973424 3.036658 3.740201 13 C 4.263249 5.829193 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522927 3.618176 2.363896 2.464173 2.521804 16 C 5.021136 2.345679 3.632860 2.790348 2.478005 17 C 6.303523 1.345655 4.092857 4.176811 3.809733 18 C 7.041110 2.371933 3.627365 5.064781 4.817537 19 C 6.706154 3.622142 2.369595 4.889248 4.839888 20 C 5.541904 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800574 2.873010 2.392943 2.693297 22 C 1.769734 6.634420 4.184112 2.862421 2.982865 23 C 1.684113 8.359585 6.602206 4.424636 4.361880 24 C 2.559647 8.498692 6.067835 4.892952 4.870501 25 C 3.989777 9.719771 7.073191 6.352114 6.306131 26 C 4.675927 10.783826 8.427127 7.294736 7.213437 27 C 6.054417 11.958052 9.442701 8.635252 8.546830 28 C 6.759910 12.173068 9.297978 9.128213 9.058863 29 C 6.313271 11.248191 8.094767 8.402070 8.362705 30 C 5.005741 9.995349 6.891822 7.019254 6.996065 31 C 8.183785 13.480182 10.542726 10.552813 10.476172 32 H 8.294700 5.790255 5.422772 5.614062 6.127058 33 H 4.989767 6.008092 5.569254 2.732524 3.433370 34 H 4.729963 2.553587 4.533170 2.448136 1.972147 35 H 8.027978 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125423 7.670041 5.196105 5.087975 38 H 4.385972 10.813467 8.811711 7.136278 7.039055 39 H 6.739938 12.807662 10.468862 9.416919 9.311173 40 H 7.149151 11.611976 8.228378 9.035947 9.010421 41 H 4.961147 9.336992 5.951458 6.592922 6.603447 42 H 4.926018 6.230871 2.320341 3.301608 4.063022 43 H 3.913060 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933342 6.031606 0.000000 10 N 15.559967 14.361142 13.530779 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521206 12 C 1.319711 2.205922 1.346091 6.793901 14.314233 13 C 3.592274 2.429529 1.440174 4.675912 12.112870 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304366 2.948231 4.634294 12.046091 16 C 4.468271 3.854306 3.564053 5.555665 12.881745 17 C 5.178739 4.476727 4.552786 6.588284 13.656249 18 C 5.880047 4.696404 5.041969 6.829458 13.631772 19 C 5.862075 4.229971 4.607095 6.128168 12.880233 20 C 5.190648 3.493451 3.580827 5.035045 12.104259 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849362 1.340891 8.896657 23 C 8.455220 7.966725 6.810119 2.304266 7.769149 24 C 8.866274 8.018649 7.000679 1.337840 6.855097 25 C 10.289004 9.327617 8.364657 2.436105 5.384585 26 C 11.282679 10.492707 9.449548 3.714920 4.829027 27 C 12.602128 11.715354 10.717252 4.856174 3.506357 28 C 13.010996 11.899505 11.017658 5.056972 2.591668 29 C 12.166821 10.891991 10.109221 4.213708 3.508636 30 C 10.797487 9.570050 8.758133 2.829225 4.829665 31 C 14.415207 13.251275 12.399968 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436617 33 H 2.150582 3.232300 2.132965 6.582798 14.005486 34 H 4.286131 4.216938 3.692364 5.764255 13.110433 35 H 6.717246 5.599459 6.054670 7.747357 14.287972 36 H 6.271730 4.752497 4.176398 2.555202 9.724544 37 H 9.171792 8.863924 7.655331 3.341183 7.707530 38 H 11.128178 10.552197 9.423915 4.074444 5.627807 39 H 13.398849 12.620325 11.574371 5.819620 3.488078 40 H 12.666489 11.238265 10.561238 4.852357 3.491369 41 H 10.204734 8.824003 8.117633 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780507 11.986903 43 H 3.977836 3.228980 2.076943 4.571152 11.834251 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342748 3.971169 3.595249 2.565386 1.398191 17 C 4.842663 4.974038 4.736828 3.835185 2.397678 18 C 5.238671 5.729610 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422082 22 C 6.829695 5.517955 3.572506 2.566697 3.605731 23 C 8.815989 7.171978 5.630731 4.725179 5.827953 24 C 9.020050 7.602971 5.681655 4.787966 5.746618 25 C 10.384100 9.028326 7.001450 6.157608 7.021821 26 C 11.491294 9.995192 8.120721 7.290042 8.227445 27 C 12.757787 11.318292 9.356504 8.550088 9.423769 28 C 13.023180 11.758532 9.614955 8.834608 9.578714 29 C 12.064048 10.956021 8.696540 7.932784 8.571666 30 C 10.720478 9.585859 7.355257 6.559553 7.241488 31 C 14.397067 13.166602 10.987502 10.229285 10.932694 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164736 34 H 4.490495 3.745124 3.834464 2.795862 2.181211 35 H 6.033480 6.691423 6.192929 5.447907 3.884714 36 H 5.947612 5.248011 2.896815 2.194298 2.666088 37 H 9.641005 7.888600 6.541962 5.670634 6.789912 38 H 11.463618 9.829870 8.164785 7.335734 8.364079 39 H 13.625086 12.102608 10.237467 9.437015 10.354086 40 H 12.455598 11.497430 9.149025 8.428147 8.946264 41 H 10.016384 9.044156 6.719632 5.949654 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539087 4.669620 4.969105 4.261264 2.989597 22 C 4.476024 5.642022 6.061669 5.468442 4.279994 23 C 6.408870 7.594057 8.192737 7.764858 6.644487 24 C 6.519532 7.596165 7.962554 7.367000 6.288574 25 C 7.823672 8.809567 9.055715 8.400722 7.402353 26 C 8.937747 9.958526 10.299246 9.716213 8.710714 27 C 10.163355 11.120303 11.369793 10.743410 9.795646 28 C 10.406235 11.262451 11.340580 10.619184 9.752842 29 C 9.473537 10.266934 10.229633 9.434788 8.609201 30 C 8.149362 9.000994 9.031814 8.254259 7.358829 31 C 11.765643 12.573270 12.590080 11.849713 11.036651 32 H 4.998290 5.238402 5.487039 5.389343 5.084799 33 H 4.298367 5.445177 6.348249 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941334 4.851467 4.839205 3.893139 2.683752 37 H 7.265083 8.455553 9.133484 8.777434 7.672726 38 H 8.977525 10.066461 10.546192 10.052899 9.004660 39 H 11.041186 12.021447 12.331957 11.749550 10.791347 40 H 9.894614 10.590921 10.412868 9.552591 8.817905 41 H 7.491138 8.275765 8.192069 7.338496 6.480723 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471145 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853321 10.012241 11.356738 33 H 4.650646 5.280666 6.621971 7.226273 8.671574 34 H 3.871156 4.583461 6.218051 6.559876 7.927898 35 H 6.001882 7.050703 9.126766 8.863425 9.893434 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206451 4.843943 2.713278 2.746493 2.167053 39 H 8.156373 6.874544 5.057717 4.652330 3.404218 40 H 6.952548 6.189788 5.916055 4.624014 3.405215 41 H 4.474665 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896506 6.103104 5.912476 7.107355 43 H 2.774748 3.498374 5.227450 5.401918 6.716448 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495570 13.745700 13.962546 12.959635 11.630343 33 H 9.524534 10.875739 11.432054 10.739867 9.370670 34 H 8.925905 10.206859 10.590861 9.772331 8.428685 35 H 11.131324 12.154844 12.072775 10.946695 9.804978 36 H 6.253649 7.325371 7.313213 6.220980 4.921861 37 H 2.885788 4.219175 5.267755 5.307461 4.318578 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313232 9.463135 9.570172 8.548672 7.261378 43 H 7.728306 8.978099 9.333040 8.520566 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850745 4.163917 0.000000 34 H 11.976966 5.218756 3.846247 0.000000 35 H 13.277916 6.134402 7.332248 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509916 5.819176 37 H 6.599372 10.693903 7.232781 6.964329 10.051253 38 H 4.576851 12.497777 9.255584 8.835387 11.406617 39 H 2.671842 14.632208 11.594122 11.015890 13.117290 40 H 2.674210 13.300938 11.368318 10.294085 11.072104 41 H 4.594478 10.880498 8.940874 7.885344 8.953248 42 H 10.893348 4.585137 3.830339 4.538534 6.140803 43 H 10.707455 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544390 6.333039 4.960388 4.305216 0.000000 41 H 4.111616 4.802824 4.302178 4.958979 2.478976 42 H 2.670458 7.078025 8.488037 10.397786 8.884603 43 H 3.317052 6.056948 7.692523 9.801890 9.050165 41 42 43 41 H 0.000000 42 H 6.518598 0.000000 43 H 6.679031 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167035 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960185967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000060 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2423 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000814 0.000000152 0.000000318 2 9 -0.000001461 -0.000001371 0.000000694 3 9 -0.000001249 -0.000000135 -0.000000609 4 8 -0.000000051 -0.000000040 0.000000018 5 1 -0.000000132 -0.000000361 0.000000341 6 7 -0.000001053 0.000000045 -0.000000673 7 7 -0.000001324 0.000000056 -0.000000818 8 7 -0.000000836 0.000000164 -0.000000682 9 7 0.000000489 0.000000220 0.000000044 10 7 0.000002103 0.000000673 0.000000390 11 6 -0.000001509 -0.000000062 -0.000000802 12 6 -0.000000725 0.000000165 -0.000000482 13 6 -0.000000615 0.000000279 -0.000000611 14 6 -0.000000414 -0.000000118 -0.000000150 15 6 -0.000000883 -0.000000415 -0.000000003 16 6 -0.000000941 -0.000000753 0.000000309 17 6 -0.000001355 -0.000000985 0.000000426 18 6 -0.000001702 -0.000001064 0.000000242 19 6 -0.000001726 -0.000000808 -0.000000150 20 6 -0.000001184 -0.000000371 -0.000000175 21 6 -0.000000169 0.000000094 -0.000000245 22 6 0.000000251 0.000000028 0.000000107 23 6 0.000001183 0.000000213 0.000000354 24 6 0.000000970 0.000000252 0.000000319 25 6 0.000001207 0.000000386 0.000000251 26 6 0.000001709 0.000000457 0.000000465 27 6 0.000001929 0.000000576 0.000000498 28 6 0.000001677 0.000000504 0.000000343 29 6 0.000001165 0.000000402 0.000000216 30 6 0.000000945 0.000000311 0.000000115 31 6 0.000001900 0.000000615 0.000000402 32 1 -0.000001846 -0.000000110 -0.000000916 33 1 -0.000000329 0.000000157 -0.000000373 34 1 -0.000000718 -0.000000759 0.000000441 35 1 -0.000002036 -0.000001327 0.000000365 36 1 -0.000000411 0.000000077 -0.000000280 37 1 0.000001553 0.000000257 0.000000558 38 1 0.000001922 0.000000445 0.000000583 39 1 0.000002340 0.000000603 0.000000631 40 1 0.000000949 0.000000424 0.000000058 41 1 0.000000547 0.000000275 -0.000000002 42 1 -0.000000772 0.000000361 -0.000000833 43 1 -0.000000211 0.000000489 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000026 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 89 DE= -2.14D-11 DEPred=-6.83D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00262 0.00375 0.00449 0.00627 Eigenvalues --- 0.01161 0.01511 0.01547 0.01711 0.01799 Eigenvalues --- 0.01823 0.01838 0.01923 0.02070 0.02075 Eigenvalues --- 0.02078 0.02123 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02269 Eigenvalues --- 0.02392 0.02449 0.02465 0.02510 0.02524 Eigenvalues --- 0.02647 0.04246 0.04510 0.04978 0.05504 Eigenvalues --- 0.05657 0.06303 0.06614 0.07126 0.07424 Eigenvalues --- 0.07659 0.08441 0.09358 0.11664 0.12690 Eigenvalues --- 0.15079 0.15648 0.15817 0.15946 0.15980 Eigenvalues --- 0.16000 0.16008 0.16010 0.16056 0.16147 Eigenvalues --- 0.16211 0.16403 0.18823 0.21015 0.22047 Eigenvalues --- 0.22695 0.23012 0.23176 0.23689 0.23746 Eigenvalues --- 0.23845 0.24249 0.24696 0.24802 0.24989 Eigenvalues --- 0.25076 0.25357 0.25852 0.26020 0.26390 Eigenvalues --- 0.27699 0.28779 0.32204 0.33496 0.34328 Eigenvalues --- 0.34454 0.34846 0.35005 0.35241 0.35340 Eigenvalues --- 0.35367 0.35399 0.35451 0.35581 0.35842 Eigenvalues --- 0.35877 0.36058 0.36303 0.36995 0.40415 Eigenvalues --- 0.40586 0.41019 0.41381 0.42059 0.42503 Eigenvalues --- 0.43292 0.44438 0.44917 0.45763 0.46109 Eigenvalues --- 0.46650 0.46666 0.46899 0.47439 0.48880 Eigenvalues --- 0.49535 0.51029 0.51743 0.52447 0.52620 Eigenvalues --- 0.54121 0.54464 0.54997 0.55927 0.57302 Eigenvalues --- 0.60250 0.66308 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.06930077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.28606363D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56710 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10503 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03760 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41229 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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1.02085 D45 0.09630 -0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00001 -0.00001 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22989 -0.00000 0.00000 -0.00001 -0.00001 2.22987 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10823 D52 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02806 D58 0.07395 0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08993 -0.00000 0.00000 -0.00007 -0.00007 -3.09001 D80 0.05226 -0.00000 0.00000 -0.00007 -0.00007 0.05219 D81 0.06228 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.132519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199687 5.353759 7.722906 2 9 0 -0.353528 7.414103 1.484390 3 9 0 2.963308 10.151449 4.811896 4 8 0 2.740283 5.924218 5.048017 5 1 0 1.794839 5.733455 4.986844 6 7 0 5.151500 6.093414 1.618916 7 7 0 4.904627 8.153385 2.518815 8 7 0 4.749090 7.200262 3.462762 9 7 0 1.888320 7.724063 8.746887 10 7 0 -0.113427 9.155273 15.937382 11 6 0 5.144334 7.439333 1.434984 12 6 0 4.894515 5.982193 2.908577 13 6 0 4.423725 7.547769 4.821982 14 6 0 2.926514 7.315733 5.137600 15 6 0 2.019884 8.094267 4.129288 16 6 0 1.196832 7.390913 3.244519 17 6 0 0.432048 8.102544 2.332745 18 6 0 0.409432 9.498733 2.320019 19 6 0 1.253612 10.187260 3.171579 20 6 0 2.052425 9.486094 4.033088 21 6 0 2.575595 7.839577 6.472956 22 6 0 2.212814 7.118830 7.595199 23 6 0 1.762093 5.501670 9.342434 24 6 0 1.641638 6.846399 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062474 6.428580 12.129245 27 6 0 0.707151 6.896656 13.383985 28 6 0 0.552432 8.273068 13.593221 29 6 0 0.757221 9.172981 12.538531 30 6 0 1.111778 8.694500 11.288487 31 6 0 0.185235 8.759840 14.886353 32 1 0 5.327068 7.908268 0.477482 33 1 0 4.806020 5.068108 3.477516 34 1 0 1.175387 6.308198 3.204913 35 1 0 -0.315161 9.996465 1.675677 36 1 0 2.591975 8.917315 6.599778 37 1 0 1.604540 4.619033 9.947620 38 1 0 1.182036 5.359788 11.989185 39 1 0 0.550207 6.202916 14.202486 40 1 0 0.637077 10.238040 12.704114 41 1 0 1.271665 9.382214 10.465771 42 1 0 4.678253 8.595892 4.964094 43 1 0 5.011953 6.930231 5.505231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048618 0.000000 3 F 5.663474 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439284 4.573249 0.966435 0.000000 6 N 6.820483 5.662831 5.608115 4.195394 4.768614 7 N 6.499013 5.409692 3.608213 4.006300 4.649517 8 N 5.296967 5.476897 3.703875 2.859481 3.633448 9 N 2.600736 7.606959 4.746784 4.200824 4.255489 10 N 9.342355 14.559474 11.585987 11.711602 11.630331 11 C 7.249726 5.498142 4.849328 4.596634 5.171542 12 C 5.552908 5.623222 4.973417 3.036656 3.740194 13 C 4.263260 5.829197 2.985309 2.349679 3.198431 14 C 3.325872 4.910632 2.854598 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521802 16 C 5.021122 2.345679 3.632860 2.790348 2.477999 17 C 6.303507 1.345655 4.092857 4.176812 3.809727 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873012 2.392943 2.693300 22 C 1.769733 6.634402 4.184113 2.862422 2.982865 23 C 1.684113 8.359552 6.602208 4.424638 4.361876 24 C 2.559647 8.498657 6.067836 4.892954 4.870498 25 C 3.989778 9.719730 7.073191 6.352115 6.306128 26 C 4.675929 10.783750 8.427131 7.294738 7.213421 27 C 6.054420 11.957974 9.442703 8.635254 8.546816 28 C 6.759912 12.173019 9.297974 9.128214 9.058860 29 C 6.313272 11.248175 8.094758 8.402071 8.362713 30 C 5.005742 9.995342 6.891814 7.019256 6.996075 31 C 8.183787 13.480130 10.542721 10.552814 10.476169 32 H 8.294709 5.790271 5.422763 5.614063 6.127055 33 H 4.989781 6.008093 5.569248 2.732521 3.433361 34 H 4.729948 2.553587 4.533171 2.448137 1.972138 35 H 8.027961 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657041 37 H 2.417307 9.125388 7.670042 5.196107 5.087971 38 H 4.385975 10.813366 8.811721 7.136282 7.039029 39 H 6.739941 12.807563 10.468866 9.416921 9.311152 40 H 7.149152 11.611983 8.228363 9.035948 9.010436 41 H 4.961147 9.337019 5.951444 6.592923 6.603469 42 H 4.926028 6.230874 2.320336 3.301608 4.063021 43 H 3.913079 6.722328 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031613 0.000000 10 N 15.559977 14.361148 13.530790 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009159 15.521212 12 C 1.319711 2.205922 1.346091 6.793908 14.314247 13 C 3.592274 2.429529 1.440174 4.675921 12.112883 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484685 3.304370 2.948231 4.634283 12.046071 16 C 4.468276 3.854316 3.564059 5.555646 12.881712 17 C 5.178744 4.476737 4.552791 6.588262 13.656204 18 C 5.880048 4.696410 5.041971 6.829436 13.631725 19 C 5.862071 4.229972 4.607094 6.128152 12.880198 20 C 5.190643 3.493450 3.580824 5.035036 12.104237 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738199 5.838308 4.849368 1.340891 8.896657 23 C 8.455234 7.966736 6.810133 2.304266 7.769152 24 C 8.866284 8.018658 7.000691 1.337840 6.855097 25 C 10.289015 9.327626 8.364669 2.436104 5.384585 26 C 11.282707 10.492733 9.449580 3.714922 4.829027 27 C 12.602153 11.715378 10.717281 4.856175 3.506357 28 C 13.011007 11.899512 11.017670 5.056971 2.591668 29 C 12.166816 10.891981 10.109215 4.213705 3.508636 30 C 10.797481 9.570039 8.758125 2.829221 4.829665 31 C 14.415218 13.251281 12.399980 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005504 34 H 4.286140 4.216951 3.692373 5.764237 13.110402 35 H 6.717248 5.599466 6.054673 7.747331 14.287915 36 H 6.271727 4.752494 4.176396 2.555202 9.724540 37 H 9.171806 8.863936 7.655346 3.341183 7.707538 38 H 11.128222 10.552240 9.423964 4.074448 5.627806 39 H 13.398885 12.620359 11.574411 5.819621 3.488078 40 H 12.666474 11.238242 10.561218 4.852353 3.491369 41 H 10.204713 8.823975 8.117607 2.466635 5.648761 42 H 4.204352 2.495285 2.051049 4.780516 11.986915 43 H 3.977836 3.228979 2.076944 4.571169 11.834276 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258818 1.547610 0.000000 15 C 4.177367 3.770211 2.560652 1.563582 0.000000 16 C 4.342756 3.971172 3.595252 2.565387 1.398191 17 C 4.842671 4.974040 4.736831 3.835185 2.397678 18 C 5.238675 5.729610 5.116702 4.363480 2.799917 19 C 5.069969 5.568477 4.443013 3.861284 2.425902 20 C 4.527612 4.649658 3.162676 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829699 5.517961 3.572514 2.566697 3.605724 23 C 8.816000 7.171993 5.630746 4.725180 5.827942 24 C 9.020059 7.602984 5.681669 4.787967 5.746606 25 C 10.384108 9.028339 7.001464 6.157608 7.021806 26 C 11.491319 9.995224 8.120757 7.290047 8.227421 27 C 12.757809 11.318322 9.356536 8.550091 9.423744 28 C 13.023187 11.758546 9.614968 8.834607 9.578696 29 C 12.064039 10.956018 8.696534 7.932779 8.571657 30 C 10.720469 9.585854 7.355248 6.559548 7.241482 31 C 14.397074 13.166615 10.987515 10.229284 10.932675 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367527 4.164733 34 H 4.490507 3.745131 3.834469 2.795864 2.181212 35 H 6.033486 6.691423 6.192931 5.447908 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641017 7.888616 6.541977 5.670635 6.789901 38 H 11.463658 9.829919 8.164840 7.335743 8.364051 39 H 13.625117 12.102648 10.237511 9.437020 10.354056 40 H 12.455578 11.497415 9.149004 8.428139 8.946260 41 H 10.016360 9.044134 6.719601 5.949645 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766800 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669614 4.969100 4.261261 2.989595 22 C 4.476010 5.642007 6.061655 5.468432 4.279988 23 C 6.408848 7.594031 8.192712 7.764842 6.644478 24 C 6.519509 7.596136 7.962526 7.366981 6.288563 25 C 7.823645 8.809533 9.055681 8.400698 7.402339 26 C 8.937701 9.958464 10.299186 9.716172 8.710692 27 C 10.163309 11.120240 11.369731 10.743367 9.795623 28 C 10.406204 11.262411 11.340538 10.619153 9.752823 29 C 9.473525 10.266919 10.229617 9.434774 8.609190 30 C 8.149355 9.000986 9.031805 8.254250 7.358821 31 C 11.765611 12.573227 12.590035 11.849679 11.036630 32 H 4.998299 5.238412 5.487045 5.389342 5.084796 33 H 4.298366 5.445175 6.348246 6.238503 5.235413 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683751 37 H 7.265061 8.455525 9.133458 8.777417 7.672716 38 H 8.977465 10.066380 10.546116 10.052850 9.004635 39 H 11.041128 12.021368 12.331879 11.749497 10.791319 40 H 9.894615 10.590924 10.412869 9.552587 8.817898 41 H 7.491153 8.275786 8.192088 7.338506 6.480725 42 H 4.065613 5.019726 5.101872 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853331 10.012248 11.356745 33 H 4.650645 5.280672 6.621989 7.226288 8.671590 34 H 3.871151 4.583448 6.218029 6.559854 7.927873 35 H 6.001876 7.050687 9.126737 8.863393 9.893394 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206460 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874547 5.057718 4.652331 3.404218 40 H 6.952539 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103119 5.912490 7.107369 43 H 2.774751 3.498388 5.227476 5.401942 6.716474 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495592 13.745719 13.962551 12.959626 11.630333 33 H 9.524570 10.875773 11.432072 10.739868 9.370667 34 H 8.925858 10.206813 10.590833 9.772322 8.428680 35 H 11.131251 12.154769 12.072724 10.946676 9.804967 36 H 6.253654 7.325373 7.313210 6.220971 4.921852 37 H 2.885790 4.219180 5.267762 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313271 9.463171 9.570185 8.548661 7.261364 43 H 7.728363 8.978151 9.333066 8.520562 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850763 4.163917 0.000000 34 H 11.976936 5.218770 3.846250 0.000000 35 H 13.277861 6.134410 7.332246 4.261878 0.000000 36 H 8.630442 6.780959 5.428343 4.509913 5.819173 37 H 6.599379 10.693914 7.232799 6.964306 10.051222 38 H 4.576850 12.497813 9.255638 8.835324 11.406525 39 H 2.671842 14.632237 11.594167 11.015832 13.117195 40 H 2.674210 13.300916 11.368307 10.294088 11.072106 41 H 4.594478 10.880474 8.940855 7.885360 8.953272 42 H 10.893361 4.585136 3.830340 4.538539 6.140804 43 H 10.707480 5.131678 2.760714 4.516374 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609813 2.212513 0.000000 39 H 8.326941 4.660922 2.451281 0.000000 40 H 6.544377 6.333047 4.960388 4.305216 0.000000 41 H 4.111600 4.802831 4.302178 4.958979 2.478975 42 H 2.670454 7.078040 8.488097 10.397835 8.884574 43 H 3.317051 6.056973 7.692607 9.801959 9.050141 41 42 43 41 H 0.000000 42 H 6.518558 0.000000 43 H 6.678992 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963623096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000073 -0.000042 0.000024 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2317. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2667 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2317. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2358 1841. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 0.000000133 0.000000309 2 9 -0.000001444 -0.000001367 0.000000691 3 9 -0.000001220 -0.000000125 -0.000000611 4 8 -0.000000040 -0.000000169 0.000000059 5 1 -0.000000100 -0.000000335 0.000000383 6 7 -0.000001078 -0.000000018 -0.000000654 7 7 -0.000001414 0.000000040 -0.000000889 8 7 -0.000000787 0.000000106 -0.000000659 9 7 0.000000475 0.000000148 0.000000015 10 7 0.000002114 0.000000673 0.000000402 11 6 -0.000001430 0.000000064 -0.000000793 12 6 -0.000000736 0.000000161 -0.000000462 13 6 -0.000000595 0.000000234 -0.000000533 14 6 -0.000000507 0.000000100 -0.000000234 15 6 -0.000000775 -0.000000592 0.000000102 16 6 -0.000000989 -0.000000676 0.000000235 17 6 -0.000001396 -0.000001018 0.000000422 18 6 -0.000001713 -0.000001169 0.000000175 19 6 -0.000001673 -0.000000648 -0.000000081 20 6 -0.000001249 -0.000000355 -0.000000197 21 6 -0.000000180 -0.000000024 -0.000000177 22 6 0.000000366 0.000000181 0.000000098 23 6 0.000001221 0.000000251 0.000000363 24 6 0.000000865 0.000000257 0.000000330 25 6 0.000001234 0.000000364 0.000000258 26 6 0.000001750 0.000000456 0.000000405 27 6 0.000001965 0.000000593 0.000000509 28 6 0.000001690 0.000000494 0.000000296 29 6 0.000001128 0.000000421 0.000000212 30 6 0.000000936 0.000000279 0.000000106 31 6 0.000001869 0.000000633 0.000000431 32 1 -0.000001837 -0.000000113 -0.000000940 33 1 -0.000000330 0.000000180 -0.000000373 34 1 -0.000000720 -0.000000764 0.000000455 35 1 -0.000002062 -0.000001321 0.000000351 36 1 -0.000000425 0.000000063 -0.000000293 37 1 0.000001577 0.000000280 0.000000579 38 1 0.000001974 0.000000436 0.000000550 39 1 0.000002354 0.000000599 0.000000645 40 1 0.000000931 0.000000416 0.000000056 41 1 0.000000526 0.000000276 -0.000000015 42 1 -0.000000748 0.000000360 -0.000000830 43 1 -0.000000217 0.000000493 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000830 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 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 90 DE= 4.05D-11 DEPred=-1.13D-11 R=-3.57D+00 Trust test=-3.57D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00253 0.00392 0.00449 0.00647 Eigenvalues --- 0.01164 0.01509 0.01537 0.01711 0.01794 Eigenvalues --- 0.01803 0.01840 0.01956 0.02074 0.02075 Eigenvalues --- 0.02083 0.02118 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02197 0.02211 0.02217 0.02269 Eigenvalues --- 0.02376 0.02449 0.02463 0.02511 0.02530 Eigenvalues --- 0.02663 0.04244 0.04546 0.04976 0.05506 Eigenvalues --- 0.05668 0.06354 0.06624 0.07102 0.07424 Eigenvalues --- 0.07659 0.08441 0.09372 0.11611 0.12688 Eigenvalues --- 0.15047 0.15676 0.15816 0.15941 0.15983 Eigenvalues --- 0.15999 0.16007 0.16009 0.16058 0.16151 Eigenvalues --- 0.16218 0.16413 0.18815 0.21099 0.22046 Eigenvalues --- 0.22693 0.23007 0.23162 0.23683 0.23793 Eigenvalues --- 0.23850 0.24258 0.24662 0.24816 0.24996 Eigenvalues --- 0.25095 0.25351 0.25850 0.26046 0.26377 Eigenvalues --- 0.27681 0.28777 0.32164 0.33444 0.34340 Eigenvalues --- 0.34454 0.34858 0.35005 0.35243 0.35341 Eigenvalues --- 0.35369 0.35399 0.35451 0.35581 0.35842 Eigenvalues --- 0.35882 0.36051 0.36413 0.36999 0.40418 Eigenvalues --- 0.40665 0.41031 0.41423 0.42064 0.42501 Eigenvalues --- 0.43278 0.44439 0.44913 0.45759 0.46164 Eigenvalues --- 0.46654 0.46670 0.46914 0.47399 0.48935 Eigenvalues --- 0.49555 0.50980 0.51766 0.52454 0.52659 Eigenvalues --- 0.54115 0.54449 0.54988 0.55909 0.57268 Eigenvalues --- 0.60227 0.66254 1.26944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.79980769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43848 0.56152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 1.95486 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-0.00000 -0.00381 D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.369046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199668 5.353761 7.722902 2 9 0 -0.353515 7.414124 1.484368 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740264 5.924220 5.048014 5 1 0 1.794819 5.733463 4.986840 6 7 0 5.151503 6.093399 1.618927 7 7 0 4.904631 8.153372 2.518822 8 7 0 4.749088 7.200251 3.462770 9 7 0 1.888311 7.724065 8.746886 10 7 0 -0.113410 9.155266 15.937390 11 6 0 5.144341 7.439318 1.434994 12 6 0 4.894511 5.982181 2.908588 13 6 0 4.423718 7.547761 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129282 16 6 0 1.196834 7.390925 3.244506 17 6 0 0.432059 8.102560 2.332730 18 6 0 0.409448 9.498750 2.320006 19 6 0 1.253626 10.187272 3.171573 20 6 0 2.052432 9.486101 4.033085 21 6 0 2.575583 7.839579 6.472954 22 6 0 2.212800 7.118832 7.595197 23 6 0 1.762080 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062524 6.428582 12.129257 27 6 0 0.707205 6.896656 13.383999 28 6 0 0.552440 8.273064 13.593226 29 6 0 0.757178 9.172976 12.538524 30 6 0 1.111731 8.694496 11.288478 31 6 0 0.185247 8.759835 14.886360 32 1 0 5.327080 7.908252 0.477491 33 1 0 4.806012 5.068097 3.477527 34 1 0 1.175385 6.308210 3.204899 35 1 0 -0.315139 9.996486 1.675661 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604524 4.619035 9.947617 38 1 0 1.182126 5.359793 11.989204 39 1 0 0.550302 6.202918 14.202509 40 1 0 0.636999 10.238031 12.704101 41 1 0 1.271580 9.382209 10.465754 42 1 0 4.678252 8.595882 4.964102 43 1 0 5.011938 6.930219 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048628 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768618 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606972 4.746784 4.200824 4.255489 10 N 9.342354 14.559502 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171543 12 C 5.552902 5.623223 4.973422 3.036657 3.740199 13 C 4.263254 5.829196 2.985312 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634411 4.184112 2.862422 2.982865 23 C 1.684113 8.359569 6.602207 4.424637 4.361878 24 C 2.559647 8.498675 6.067835 4.892953 4.870499 25 C 3.989777 9.719750 7.073191 6.352115 6.306129 26 C 4.675928 10.783790 8.427128 7.294737 7.213430 27 C 6.054418 11.958015 9.442702 8.635253 8.546824 28 C 6.759911 12.173043 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402070 8.362708 30 C 5.005742 9.995343 6.891818 7.019255 6.996068 31 C 8.183786 13.480156 10.542724 10.552813 10.476170 32 H 8.294704 5.790261 5.422768 5.614061 6.127055 33 H 4.989774 6.008098 5.569252 2.732524 3.433369 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417307 9.125406 7.670042 5.196106 5.087973 38 H 4.385973 10.813420 8.811715 7.136280 7.039043 39 H 6.739939 12.807616 10.468864 9.416920 9.311164 40 H 7.149151 11.611975 8.228371 9.035948 9.010427 41 H 4.961147 9.337001 5.951452 6.592923 6.603456 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112876 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046081 16 C 4.468276 3.854309 3.564057 5.555655 12.881729 17 C 5.178745 4.476730 4.552790 6.588272 13.656226 18 C 5.880052 4.696407 5.041972 6.829446 13.631747 19 C 5.862077 4.229972 4.607097 6.128159 12.880214 20 C 5.190648 3.493451 3.580827 5.035040 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810125 2.304266 7.769150 24 C 8.866278 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364662 2.436105 5.384585 26 C 11.282692 10.492719 9.449562 3.714921 4.829027 27 C 12.602139 11.715365 10.717265 4.856175 3.506357 28 C 13.011001 11.899508 11.017664 5.056972 2.591668 29 C 12.166819 10.891987 10.109219 4.213707 3.508636 30 C 10.797485 9.570045 8.758130 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764246 13.110418 35 H 6.717253 5.599463 6.054674 7.747342 14.287941 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128197 10.552216 9.423937 4.074446 5.627806 39 H 13.398865 12.620340 11.574389 5.819620 3.488078 40 H 12.666483 11.238255 10.561230 4.852355 3.491369 41 H 10.204725 8.823991 8.117622 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977835 3.228980 2.076943 4.571160 11.834263 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595250 2.565387 1.398191 17 C 4.842667 4.974043 4.736830 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827948 24 C 9.020054 7.602977 5.681662 4.787967 5.746612 25 C 10.384103 9.028332 7.001457 6.157608 7.021813 26 C 11.491305 9.995206 8.120737 7.290044 8.227434 27 C 12.757797 11.318305 9.356518 8.550089 9.423757 28 C 13.023183 11.758538 9.614961 8.834608 9.578705 29 C 12.064044 10.956020 8.696538 7.932781 8.571661 30 C 10.720475 9.585857 7.355254 6.559551 7.241484 31 C 14.397070 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834466 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463635 9.829892 8.164809 7.335738 8.364066 39 H 13.625100 12.102626 10.237487 9.437017 10.354071 40 H 12.455589 11.497424 9.149016 8.428144 8.946260 41 H 10.016374 9.044147 6.719619 5.949650 6.509194 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969102 4.261262 2.989596 22 C 4.476017 5.642014 6.061661 5.468436 4.279991 23 C 6.408859 7.594044 8.192723 7.764849 6.644482 24 C 6.519521 7.596150 7.962539 7.366989 6.288568 25 C 7.823659 8.809549 9.055697 8.400709 7.402346 26 C 8.937725 9.958496 10.299216 9.716192 8.710703 27 C 10.163333 11.120273 11.369762 10.743388 9.795634 28 C 10.406220 11.262430 11.340557 10.619167 9.752832 29 C 9.473530 10.266924 10.229622 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358824 31 C 11.765627 12.573248 12.590056 11.849694 11.036640 32 H 4.998293 5.238406 5.487044 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265072 8.455539 9.133470 8.777424 7.672721 38 H 8.977497 10.066423 10.546155 10.052875 9.004648 39 H 11.041159 12.021410 12.331919 11.749523 10.791333 40 H 9.894612 10.590919 10.412864 9.552586 8.817900 41 H 7.491142 8.275771 8.192073 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547506 4.970242 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226280 8.671581 34 H 3.871154 4.583455 6.218041 6.559866 7.927886 35 H 6.001878 7.050693 9.126750 8.863407 9.893412 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942565 38 H 6.206455 4.843945 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103111 5.912483 7.107362 43 H 2.774749 3.498381 5.227462 5.401929 6.716460 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495579 13.745708 13.962549 12.959631 11.630339 33 H 9.524550 10.875754 11.432062 10.739868 9.370669 34 H 8.925884 10.206838 10.590847 9.772325 8.428681 35 H 11.131288 12.154806 12.072747 10.946681 9.804968 36 H 6.253651 7.325371 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313250 9.463152 9.570178 8.548668 7.261373 43 H 7.728332 8.978123 9.333052 8.520565 7.195146 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976952 5.218760 3.846253 0.000000 35 H 13.277886 6.134408 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599375 10.693907 7.232790 6.964318 10.051236 38 H 4.576851 12.497792 9.255608 8.835359 11.406573 39 H 2.671842 14.632221 11.594142 11.015864 13.117243 40 H 2.674210 13.300929 11.368313 10.294085 11.072099 41 H 4.594478 10.880488 8.940866 7.885350 8.953253 42 H 10.893355 4.585137 3.830339 4.538536 6.140805 43 H 10.707467 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544384 6.333043 4.960388 4.305216 0.000000 41 H 4.111609 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078032 8.488064 10.397808 8.884591 43 H 3.317051 6.056959 7.692560 9.801921 9.050155 41 42 43 41 H 0.000000 42 H 6.518581 0.000000 43 H 6.679014 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961817086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000042 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000771 0.000000121 0.000000306 2 9 -0.000001448 -0.000001362 0.000000718 3 9 -0.000001189 -0.000000077 -0.000000559 4 8 -0.000000095 -0.000000111 0.000000075 5 1 -0.000000083 -0.000000358 0.000000354 6 7 -0.000001087 0.000000026 -0.000000636 7 7 -0.000001347 0.000000049 -0.000000813 8 7 -0.000000854 0.000000187 -0.000000657 9 7 0.000000470 0.000000195 0.000000063 10 7 0.000002100 0.000000674 0.000000397 11 6 -0.000001467 -0.000000036 -0.000000802 12 6 -0.000000707 0.000000134 -0.000000523 13 6 -0.000000557 0.000000265 -0.000000636 14 6 -0.000000414 -0.000000044 -0.000000192 15 6 -0.000000893 -0.000000438 -0.000000032 16 6 -0.000000956 -0.000000741 0.000000297 17 6 -0.000001380 -0.000001045 0.000000409 18 6 -0.000001729 -0.000001053 0.000000225 19 6 -0.000001683 -0.000000742 -0.000000126 20 6 -0.000001269 -0.000000430 -0.000000234 21 6 -0.000000179 0.000000045 -0.000000154 22 6 0.000000297 0.000000085 0.000000072 23 6 0.000001184 0.000000230 0.000000389 24 6 0.000000959 0.000000252 0.000000232 25 6 0.000001209 0.000000358 0.000000283 26 6 0.000001714 0.000000439 0.000000468 27 6 0.000001945 0.000000519 0.000000492 28 6 0.000001671 0.000000508 0.000000348 29 6 0.000001169 0.000000435 0.000000156 30 6 0.000000941 0.000000346 0.000000129 31 6 0.000001896 0.000000623 0.000000422 32 1 -0.000001848 -0.000000106 -0.000000911 33 1 -0.000000325 0.000000168 -0.000000376 34 1 -0.000000705 -0.000000745 0.000000447 35 1 -0.000002025 -0.000001330 0.000000356 36 1 -0.000000411 0.000000070 -0.000000299 37 1 0.000001566 0.000000283 0.000000560 38 1 0.000001940 0.000000455 0.000000573 39 1 0.000002341 0.000000605 0.000000633 40 1 0.000000946 0.000000427 0.000000060 41 1 0.000000541 0.000000267 0.000000003 42 1 -0.000000784 0.000000349 -0.000000827 43 1 -0.000000223 0.000000504 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000009 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 91 DE= -1.18D-11 DEPred=-1.37D-11 R= 8.64D-01 Trust test= 8.64D-01 RLast= 8.82D-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 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00261 0.00378 0.00449 0.00621 Eigenvalues --- 0.01158 0.01513 0.01547 0.01711 0.01799 Eigenvalues --- 0.01820 0.01840 0.01919 0.02070 0.02075 Eigenvalues --- 0.02078 0.02126 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02199 0.02211 0.02217 0.02272 Eigenvalues --- 0.02395 0.02451 0.02467 0.02510 0.02525 Eigenvalues --- 0.02645 0.04245 0.04517 0.04976 0.05502 Eigenvalues --- 0.05660 0.06297 0.06615 0.07133 0.07424 Eigenvalues --- 0.07655 0.08442 0.09359 0.11720 0.12690 Eigenvalues --- 0.15089 0.15655 0.15808 0.15950 0.15980 Eigenvalues --- 0.16000 0.16008 0.16009 0.16059 0.16147 Eigenvalues --- 0.16220 0.16411 0.18839 0.20992 0.22047 Eigenvalues --- 0.22693 0.23012 0.23188 0.23683 0.23768 Eigenvalues --- 0.23835 0.24256 0.24687 0.24803 0.24986 Eigenvalues --- 0.25077 0.25367 0.25852 0.26025 0.26391 Eigenvalues --- 0.27693 0.28789 0.32213 0.33533 0.34339 Eigenvalues --- 0.34465 0.34845 0.35006 0.35240 0.35341 Eigenvalues --- 0.35367 0.35397 0.35451 0.35581 0.35842 Eigenvalues --- 0.35878 0.36062 0.36345 0.36999 0.40427 Eigenvalues --- 0.40543 0.41016 0.41368 0.42063 0.42501 Eigenvalues --- 0.43293 0.44485 0.44904 0.45764 0.46123 Eigenvalues --- 0.46645 0.46665 0.46899 0.47438 0.48919 Eigenvalues --- 0.49535 0.51080 0.51738 0.52443 0.52610 Eigenvalues --- 0.54135 0.54458 0.54988 0.55907 0.57306 Eigenvalues --- 0.60260 0.66384 1.26944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.70507369D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75185 0.24815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 -0.00000 0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 -0.00000 0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 -0.00000 0.00000 -0.00000 1.82630 R6 2.65842 0.00000 -0.00000 0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 -0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 -0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 -0.00000 -0.00000 0.00000 -0.00000 2.72153 R13 2.53392 0.00000 -0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 -0.00000 0.00000 -0.00000 2.04414 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 -0.00000 0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 -0.00000 0.00000 -0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 0.00000 2.95474 R22 2.79062 0.00000 -0.00000 0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 -0.00000 0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 0.00000 2.64866 R38 2.61829 0.00000 -0.00000 0.00000 -0.00000 2.61829 R39 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 -0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 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-0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.252494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353517 7.414119 1.484372 3 9 0 2.963312 10.151450 4.811897 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733461 4.986841 6 7 0 5.151503 6.093403 1.618925 7 7 0 4.904630 8.153375 2.518821 8 7 0 4.749088 7.200254 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439322 1.434992 12 6 0 4.894513 5.982184 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432056 8.102556 2.332733 18 6 0 0.409444 9.498746 2.320009 19 6 0 1.253622 10.187269 3.171574 20 6 0 2.052430 9.486099 4.033085 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062511 6.428582 12.129254 27 6 0 0.707192 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757189 9.172977 12.538526 30 6 0 1.111743 8.694497 11.288481 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908256 0.477490 33 1 0 4.806016 5.068100 3.477525 34 1 0 1.175385 6.308207 3.204902 35 1 0 -0.315145 9.996481 1.675665 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947618 38 1 0 1.182103 5.359792 11.989199 39 1 0 0.550278 6.202918 14.202503 40 1 0 0.637019 10.238033 12.704104 41 1 0 1.271601 9.382211 10.465758 42 1 0 4.678252 8.595884 4.964101 43 1 0 5.011942 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439287 4.573248 0.966435 0.000000 6 N 6.820479 5.662830 5.608119 4.195394 4.768617 7 N 6.499008 5.409685 3.608215 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559496 11.585990 11.711602 11.630332 11 C 7.249722 5.498137 4.849331 4.596633 5.171543 12 C 5.552904 5.623224 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041099 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184113 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361877 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783781 8.427129 7.294738 7.213428 27 C 6.054419 11.958006 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362710 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476170 32 H 8.294705 5.790263 5.422767 5.614061 6.127055 33 H 4.989776 6.008098 5.569251 2.732524 3.433368 34 H 4.729954 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196106 5.087973 38 H 4.385973 10.813407 8.811717 7.136280 7.039039 39 H 6.739939 12.807604 10.468864 9.416920 9.311161 40 H 7.149152 11.611979 8.228369 9.035948 9.010430 41 H 4.961147 9.337007 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722326 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468276 3.854311 3.564057 5.555653 12.881725 17 C 5.178745 4.476732 4.552790 6.588270 13.656222 18 C 5.880052 4.696408 5.041972 6.829443 13.631742 19 C 5.862076 4.229972 4.607097 6.128157 12.880211 20 C 5.190647 3.493450 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738197 5.838305 4.849365 1.340891 8.896657 23 C 8.455228 7.966731 6.810127 2.304266 7.769150 24 C 8.866280 8.018654 7.000686 1.337840 6.855097 25 C 10.289011 9.327622 8.364664 2.436105 5.384585 26 C 11.282695 10.492722 9.449566 3.714921 4.829027 27 C 12.602142 11.715368 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891985 10.109217 4.213706 3.508636 30 C 10.797484 9.570043 8.758129 2.829223 4.829665 31 C 14.415214 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286138 4.216944 3.692370 5.764244 13.110415 35 H 6.717252 5.599464 6.054674 7.747339 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171800 8.863930 7.655340 3.341183 7.707534 38 H 11.128203 10.552221 9.423943 4.074446 5.627806 39 H 13.398870 12.620344 11.574394 5.819621 3.488078 40 H 12.666481 11.238251 10.561227 4.852355 3.491369 41 H 10.204722 8.823987 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834266 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974043 4.736830 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171987 5.630740 4.725180 5.827946 24 C 9.020055 7.602979 5.681663 4.787967 5.746610 25 C 10.384104 9.028334 7.001458 6.157608 7.021811 26 C 11.491308 9.995211 8.120741 7.290045 8.227431 27 C 12.757800 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758540 9.614962 8.834608 9.578703 29 C 12.064043 10.956020 8.696537 7.932781 8.571661 30 C 10.720473 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166610 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490501 3.745131 3.834467 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947610 5.248010 2.896813 2.194298 2.666087 37 H 9.641011 7.888609 6.541971 5.670634 6.789905 38 H 11.463641 9.829898 8.164816 7.335739 8.364062 39 H 13.625104 12.102631 10.237492 9.437018 10.354068 40 H 12.455586 11.497421 9.149013 8.428143 8.946261 41 H 10.016370 9.044144 6.719614 5.949649 6.509196 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476016 5.642012 6.061659 5.468435 4.279990 23 C 6.408856 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958488 10.299208 9.716187 8.710700 27 C 10.163328 11.120265 11.369755 10.743382 9.795631 28 C 10.406216 11.262426 11.340553 10.619164 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358823 31 C 11.765624 12.573243 12.590052 11.849691 11.036638 32 H 4.998294 5.238407 5.487044 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265070 8.455535 9.133467 8.777422 7.672719 38 H 8.977489 10.066412 10.546145 10.052868 9.004644 39 H 11.041151 12.021400 12.331910 11.749517 10.791330 40 H 9.894614 10.590922 10.412866 9.552587 8.817900 41 H 7.491146 8.275775 8.192078 7.338499 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809204 9.853327 10.012245 11.356741 33 H 4.650646 5.280670 6.621982 7.226283 8.671583 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001878 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874546 5.057717 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227465 5.401932 6.716463 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495582 13.745711 13.962549 12.959630 11.630337 33 H 9.524555 10.875758 11.432065 10.739868 9.370669 34 H 8.925878 10.206832 10.590845 9.772325 8.428682 35 H 11.131278 12.154797 12.072742 10.946680 9.804968 36 H 6.253652 7.325372 7.313211 6.220975 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570179 8.548666 7.261370 43 H 7.728339 8.978129 9.333055 8.520564 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976949 5.218762 3.846254 0.000000 35 H 13.277880 6.134409 7.332252 4.261878 0.000000 36 H 8.630444 6.780960 5.428345 4.509914 5.819173 37 H 6.599376 10.693909 7.232792 6.964315 10.051232 38 H 4.576851 12.497797 9.255615 8.835350 11.406560 39 H 2.671842 14.632224 11.594148 11.015856 13.117231 40 H 2.674210 13.300925 11.368312 10.294087 11.072102 41 H 4.594478 10.880484 8.940864 7.885353 8.953258 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670456 7.078034 8.488071 10.397814 8.884586 43 H 3.317051 6.056962 7.692571 9.801930 9.050151 41 42 43 41 H 0.000000 42 H 6.518575 0.000000 43 H 6.679008 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962208294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000010 -0.000006 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3228 1116. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2589 1222. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000774 0.000000111 0.000000280 2 9 -0.000001447 -0.000001359 0.000000719 3 9 -0.000001219 -0.000000101 -0.000000580 4 8 -0.000000099 -0.000000117 0.000000064 5 1 -0.000000075 -0.000000351 0.000000357 6 7 -0.000001089 0.000000006 -0.000000599 7 7 -0.000001346 0.000000092 -0.000000844 8 7 -0.000000851 0.000000150 -0.000000656 9 7 0.000000464 0.000000182 0.000000087 10 7 0.000002101 0.000000676 0.000000403 11 6 -0.000001467 -0.000000018 -0.000000797 12 6 -0.000000706 0.000000104 -0.000000542 13 6 -0.000000568 0.000000273 -0.000000610 14 6 -0.000000416 -0.000000076 -0.000000177 15 6 -0.000000887 -0.000000385 -0.000000028 16 6 -0.000000969 -0.000000753 0.000000284 17 6 -0.000001388 -0.000001045 0.000000399 18 6 -0.000001716 -0.000001030 0.000000236 19 6 -0.000001659 -0.000000815 -0.000000097 20 6 -0.000001259 -0.000000375 -0.000000240 21 6 -0.000000176 0.000000046 -0.000000155 22 6 0.000000307 0.000000103 0.000000046 23 6 0.000001180 0.000000251 0.000000419 24 6 0.000000958 0.000000256 0.000000256 25 6 0.000001208 0.000000344 0.000000283 26 6 0.000001730 0.000000460 0.000000430 27 6 0.000001965 0.000000466 0.000000480 28 6 0.000001680 0.000000514 0.000000311 29 6 0.000001163 0.000000463 0.000000119 30 6 0.000000932 0.000000312 0.000000128 31 6 0.000001877 0.000000646 0.000000483 32 1 -0.000001847 -0.000000105 -0.000000913 33 1 -0.000000325 0.000000184 -0.000000383 34 1 -0.000000703 -0.000000757 0.000000448 35 1 -0.000002030 -0.000001329 0.000000350 36 1 -0.000000413 0.000000072 -0.000000299 37 1 0.000001563 0.000000282 0.000000556 38 1 0.000001950 0.000000464 0.000000584 39 1 0.000002350 0.000000604 0.000000652 40 1 0.000000932 0.000000427 0.000000065 41 1 0.000000528 0.000000271 0.000000002 42 1 -0.000000782 0.000000356 -0.000000830 43 1 -0.000000225 0.000000505 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000014 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 92 DE= -3.00D-11 DEPred=-1.25D-12 R= 2.40D+01 Trust test= 2.40D+01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00254 0.00389 0.00449 0.00642 Eigenvalues --- 0.01164 0.01512 0.01544 0.01712 0.01799 Eigenvalues --- 0.01818 0.01839 0.01951 0.02073 0.02075 Eigenvalues --- 0.02081 0.02119 0.02138 0.02144 0.02180 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02271 Eigenvalues --- 0.02382 0.02448 0.02464 0.02511 0.02530 Eigenvalues --- 0.02663 0.04248 0.04535 0.04979 0.05506 Eigenvalues --- 0.05666 0.06340 0.06620 0.07096 0.07424 Eigenvalues --- 0.07656 0.08441 0.09369 0.11611 0.12691 Eigenvalues --- 0.15053 0.15674 0.15821 0.15942 0.15985 Eigenvalues --- 0.15999 0.16008 0.16011 0.16057 0.16146 Eigenvalues --- 0.16216 0.16413 0.18835 0.21104 0.22046 Eigenvalues --- 0.22695 0.23009 0.23162 0.23692 0.23790 Eigenvalues --- 0.23850 0.24259 0.24686 0.24829 0.24998 Eigenvalues --- 0.25098 0.25356 0.25852 0.26027 0.26391 Eigenvalues --- 0.27692 0.28777 0.32160 0.33444 0.34344 Eigenvalues --- 0.34450 0.34852 0.35005 0.35242 0.35342 Eigenvalues --- 0.35369 0.35400 0.35450 0.35583 0.35842 Eigenvalues --- 0.35881 0.36053 0.36413 0.37006 0.40431 Eigenvalues --- 0.40658 0.41138 0.41384 0.42089 0.42503 Eigenvalues --- 0.43298 0.44517 0.44935 0.45759 0.46125 Eigenvalues --- 0.46656 0.46673 0.46914 0.47467 0.48911 Eigenvalues --- 0.49545 0.51017 0.51785 0.52451 0.52648 Eigenvalues --- 0.54123 0.54456 0.55038 0.55877 0.57271 Eigenvalues --- 0.60223 0.66241 1.26965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.51346869D-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= 7.45966030D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 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2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00000 -0.00000 -2.17861 D44 1.02084 0.00000 0.00000 -0.00000 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0.00006 0.00006 0.06229 D82 -3.07876 0.00000 0.00000 0.00005 0.00005 -3.07870 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-5.123336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199649 5.353763 7.722899 2 9 0 -0.353498 7.414145 1.484341 3 9 0 2.963317 10.151452 4.811902 4 8 0 2.740243 5.924221 5.048012 5 1 0 1.794797 5.733470 4.986836 6 7 0 5.151501 6.093387 1.618938 7 7 0 4.904639 8.153361 2.518833 8 7 0 4.749083 7.200240 3.462779 9 7 0 1.888302 7.724067 8.746886 10 7 0 -0.113393 9.155259 15.937400 11 6 0 5.144350 7.439306 1.435005 12 6 0 4.894501 5.982170 2.908596 13 6 0 4.423709 7.547752 4.821995 14 6 0 2.926491 7.315735 5.137598 15 6 0 2.019882 8.094280 4.129276 16 6 0 1.196837 7.390936 3.244492 17 6 0 0.432072 8.102576 2.332710 18 6 0 0.409469 9.498766 2.319986 19 6 0 1.253644 10.187283 3.171561 20 6 0 2.052438 9.486107 4.033080 21 6 0 2.575569 7.839581 6.472953 22 6 0 2.212786 7.118834 7.595195 23 6 0 1.762069 5.501673 9.342431 24 6 0 1.641624 6.846402 9.726003 25 6 0 1.267528 7.319210 11.067519 26 6 0 1.062577 6.428584 12.129271 27 6 0 0.707263 6.896656 13.384015 28 6 0 0.552449 8.273060 13.593232 29 6 0 0.757134 9.172970 12.538518 30 6 0 1.111683 8.694492 11.288471 31 6 0 0.185261 8.759829 14.886368 32 1 0 5.327098 7.908239 0.477504 33 1 0 4.805992 5.068086 3.477535 34 1 0 1.175383 6.308222 3.204884 35 1 0 -0.315108 9.996507 1.675635 36 1 0 2.591954 8.917318 6.599775 37 1 0 1.604509 4.619037 9.947616 38 1 0 1.182221 5.359798 11.989227 39 1 0 0.550402 6.202920 14.202535 40 1 0 0.636917 10.238022 12.704087 41 1 0 1.271491 9.382204 10.465737 42 1 0 4.678248 8.595871 4.964110 43 1 0 5.011921 6.930207 5.505250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048641 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791796 4.439292 4.573248 0.966435 0.000000 6 N 6.820471 5.662820 5.608125 4.195395 4.768621 7 N 6.499002 5.409678 3.608222 4.006298 4.649520 8 N 5.296954 5.476888 3.703882 2.859481 3.633452 9 N 2.600736 7.606989 4.746784 4.200823 4.255490 10 N 9.342353 14.559535 11.585994 11.711601 11.630334 11 C 7.249715 5.498127 4.849338 4.596634 5.171547 12 C 5.552894 5.623215 4.973425 3.036657 3.740201 13 C 4.263247 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522928 3.618176 2.363896 2.464174 2.521804 16 C 5.021139 2.345679 3.632860 2.790348 2.478006 17 C 6.303526 1.345655 4.092858 4.176811 3.809733 18 C 7.041112 2.371933 3.627365 5.064781 4.817538 19 C 6.706156 3.622142 2.369595 4.889247 4.839888 20 C 5.541905 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800576 2.873010 2.392943 2.693297 22 C 1.769734 6.634422 4.184112 2.862421 2.982865 23 C 1.684113 8.359590 6.602206 4.424635 4.361880 24 C 2.559647 8.498696 6.067835 4.892952 4.870501 25 C 3.989777 9.719776 7.073192 6.352113 6.306131 26 C 4.675927 10.783837 8.427126 7.294736 7.213439 27 C 6.054417 11.958062 9.442701 8.635252 8.546832 28 C 6.759910 12.173073 9.297978 9.128213 9.058863 29 C 6.313271 11.248191 8.094768 8.402070 8.362703 30 C 5.005741 9.995349 6.891823 7.019254 6.996062 31 C 8.183785 13.480188 10.542727 10.552813 10.476172 32 H 8.294699 5.790253 5.422773 5.614062 6.127059 33 H 4.989765 6.008090 5.569255 2.732524 3.433369 34 H 4.729966 2.553587 4.533170 2.448135 1.972148 35 H 8.027981 2.589722 4.539631 6.106686 5.795622 36 H 3.756892 6.091213 2.203971 3.374697 3.657036 37 H 2.417308 9.125428 7.670041 5.196105 5.087976 38 H 4.385972 10.813482 8.811710 7.136278 7.039059 39 H 6.739938 12.807676 10.468862 9.416919 9.311176 40 H 7.149151 11.611973 8.228379 9.035947 9.010418 41 H 4.961147 9.336987 5.951460 6.592922 6.603443 42 H 4.926016 6.230870 2.320342 3.301608 4.063022 43 H 3.913057 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007199 6.933342 6.031605 0.000000 10 N 15.559966 14.361142 13.530778 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521206 12 C 1.319711 2.205922 1.346091 6.793900 14.314232 13 C 3.592274 2.429529 1.440174 4.675911 12.112869 14 C 4.338868 3.387126 2.477943 3.777768 11.369278 15 C 4.484686 3.304366 2.948230 4.634296 12.046093 16 C 4.468270 3.854306 3.564052 5.555667 12.881749 17 C 5.178737 4.476726 4.552785 6.588287 13.656254 18 C 5.880046 4.696403 5.041968 6.829461 13.631777 19 C 5.862074 4.229971 4.607095 6.128171 12.880238 20 C 5.190648 3.493452 3.580827 5.035047 12.104261 21 C 5.765941 4.599792 3.767502 2.378330 9.926595 22 C 6.738193 5.838303 4.849361 1.340891 8.896657 23 C 8.455219 7.966724 6.810117 2.304266 7.769148 24 C 8.866272 8.018648 7.000678 1.337840 6.855097 25 C 10.289003 9.327616 8.364655 2.436105 5.384585 26 C 11.282676 10.492704 9.449544 3.714920 4.829028 27 C 12.602125 11.715352 10.717248 4.856174 3.506357 28 C 13.010995 11.899505 11.017657 5.056972 2.591668 29 C 12.166821 10.891993 10.109222 4.213708 3.508636 30 C 10.797488 9.570052 8.758135 2.829225 4.829665 31 C 14.415206 13.251275 12.399968 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436617 33 H 2.150582 3.232300 2.132965 6.582797 14.005484 34 H 4.286128 4.216937 3.692363 5.764257 13.110436 35 H 6.717245 5.599458 6.054669 7.747361 14.287979 36 H 6.271731 4.752497 4.176399 2.555203 9.724544 37 H 9.171791 8.863923 7.655330 3.341183 7.707530 38 H 11.128173 10.552192 9.423908 4.074443 5.627807 39 H 13.398845 12.620321 11.574366 5.819620 3.488078 40 H 12.666492 11.238268 10.561241 4.852358 3.491369 41 H 10.204737 8.824008 8.117638 2.466642 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986902 43 H 3.977836 3.228980 2.076943 4.571150 11.834249 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258820 1.547610 0.000000 15 C 4.177366 3.770212 2.560651 1.563581 0.000000 16 C 4.342747 3.971168 3.595248 2.565386 1.398191 17 C 4.842661 4.974037 4.736827 3.835185 2.397678 18 C 5.238670 5.729609 5.116700 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425902 20 C 4.527616 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422082 22 C 6.829694 5.517954 3.572505 2.566697 3.605733 23 C 8.815988 7.171976 5.630729 4.725179 5.827955 24 C 9.020049 7.602970 5.681653 4.787966 5.746620 25 C 10.384099 9.028324 7.001449 6.157608 7.021823 26 C 11.491291 9.995188 8.120716 7.290042 8.227449 27 C 12.757785 11.318288 9.356500 8.550088 9.423772 28 C 13.023179 11.758531 9.614953 8.834608 9.578716 29 C 12.064049 10.956022 8.696542 7.932784 8.571667 30 C 10.720480 9.585860 7.355259 6.559553 7.241489 31 C 14.397067 13.166600 10.987501 10.229285 10.932696 32 H 1.081713 3.131628 4.452041 5.275458 4.930286 33 H 3.147873 1.080312 2.846482 3.367530 4.164736 34 H 4.490493 3.745122 3.834463 2.795862 2.181211 35 H 6.033479 6.691422 6.192929 5.447907 3.884714 36 H 5.947613 5.248011 2.896815 2.194298 2.666088 37 H 9.641003 7.888598 6.541961 5.670634 6.789914 38 H 11.463613 9.829864 8.164778 7.335733 8.364084 39 H 13.625082 12.102603 10.237462 9.437015 10.354090 40 H 12.455601 11.497432 9.149029 8.428148 8.946263 41 H 10.016388 9.044159 6.719637 5.949654 6.509192 42 H 3.742924 3.332168 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539088 4.669621 4.969106 4.261265 2.989598 22 C 4.476026 5.642025 6.061671 5.468444 4.279996 23 C 6.408873 7.594062 8.192741 7.764861 6.644489 24 C 6.519535 7.596169 7.962558 7.367003 6.288576 25 C 7.823675 8.809571 9.055720 8.400726 7.402355 26 C 8.937754 9.958534 10.299255 9.716219 8.710717 27 C 10.163362 11.120311 11.369802 10.743416 9.795650 28 C 10.406238 11.262456 11.340585 10.619188 9.752844 29 C 9.473537 10.266934 10.229634 9.434789 8.609202 30 C 8.149362 9.000994 9.031815 8.254260 7.358830 31 C 11.765646 12.573275 12.590086 11.849717 11.036653 32 H 4.998289 5.238400 5.487038 5.389342 5.084799 33 H 4.298365 5.445175 6.348248 6.238507 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851468 4.839206 3.893140 2.683752 37 H 7.265087 8.455557 9.133488 8.777436 7.672728 38 H 8.977534 10.066473 10.546204 10.052907 9.004664 39 H 11.041194 12.021458 12.331968 11.749557 10.791351 40 H 9.894612 10.590919 10.412866 9.552591 8.817905 41 H 7.491134 8.275760 8.192065 7.338493 6.480722 42 H 4.065609 5.019723 5.101870 4.180159 2.924759 43 H 4.458494 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985515 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471145 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853320 10.012240 11.356738 33 H 4.650645 5.280664 6.621969 7.226271 8.671571 34 H 3.871157 4.583463 6.218054 6.559879 7.927902 35 H 6.001884 7.050706 9.126771 8.863430 9.893440 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206450 4.843943 2.713279 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952549 6.189788 5.916055 4.624014 3.405215 41 H 4.474666 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896505 6.103102 5.912474 7.107353 43 H 2.774747 3.498373 5.227447 5.401915 6.716445 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495568 13.745698 13.962546 12.959637 11.630345 33 H 9.524529 10.875734 11.432052 10.739868 9.370670 34 H 8.925912 10.206865 10.590865 9.772331 8.428684 35 H 11.131335 12.154855 12.072782 10.946696 9.804978 36 H 6.253649 7.325370 7.313214 6.220981 4.921862 37 H 2.885788 4.219175 5.267755 5.307460 4.318577 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313227 9.463131 9.570171 8.548675 7.261381 43 H 7.728299 8.978092 9.333038 8.520567 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850744 4.163917 0.000000 34 H 11.976970 5.218755 3.846245 0.000000 35 H 13.277923 6.134401 7.332247 4.261879 0.000000 36 H 8.630447 6.780963 5.428345 4.509916 5.819177 37 H 6.599371 10.693902 7.232779 6.964332 10.051258 38 H 4.576851 12.497773 9.255577 8.835396 11.406631 39 H 2.671842 14.632205 11.594116 11.015899 13.117303 40 H 2.674210 13.300941 11.368320 10.294083 11.072102 41 H 4.594478 10.880502 8.940877 7.885340 8.953244 42 H 10.893348 4.585137 3.830339 4.538533 6.140802 43 H 10.707453 5.131678 2.760712 4.516368 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609802 2.212517 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544391 6.333038 4.960388 4.305216 0.000000 41 H 4.111618 4.802823 4.302178 4.958979 2.478976 42 H 2.670458 7.078023 8.488029 10.397780 8.884608 43 H 3.317052 6.056944 7.692512 9.801881 9.050169 41 42 43 41 H 0.000000 42 H 6.518605 0.000000 43 H 6.679037 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167036 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959607650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000051 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2839 2592. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3064 2933. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 0.000000161 0.000000360 2 9 -0.000001461 -0.000001376 0.000000688 3 9 -0.000001223 -0.000000117 -0.000000587 4 8 -0.000000048 -0.000000037 0.000000019 5 1 -0.000000132 -0.000000364 0.000000344 6 7 -0.000001049 0.000000034 -0.000000689 7 7 -0.000001336 0.000000041 -0.000000805 8 7 -0.000000825 0.000000160 -0.000000696 9 7 0.000000493 0.000000181 0.000000035 10 7 0.000002108 0.000000667 0.000000377 11 6 -0.000001503 -0.000000047 -0.000000806 12 6 -0.000000734 0.000000184 -0.000000451 13 6 -0.000000612 0.000000267 -0.000000604 14 6 -0.000000429 -0.000000093 -0.000000164 15 6 -0.000000853 -0.000000495 0.000000034 16 6 -0.000000945 -0.000000730 0.000000295 17 6 -0.000001354 -0.000000995 0.000000441 18 6 -0.000001735 -0.000001155 0.000000201 19 6 -0.000001730 -0.000000621 -0.000000154 20 6 -0.000001180 -0.000000445 -0.000000161 21 6 -0.000000182 0.000000080 -0.000000215 22 6 0.000000256 0.000000052 0.000000112 23 6 0.000001186 0.000000218 0.000000320 24 6 0.000000964 0.000000270 0.000000291 25 6 0.000001212 0.000000379 0.000000252 26 6 0.000001716 0.000000467 0.000000454 27 6 0.000001928 0.000000581 0.000000500 28 6 0.000001685 0.000000485 0.000000312 29 6 0.000001162 0.000000407 0.000000220 30 6 0.000000945 0.000000301 0.000000114 31 6 0.000001889 0.000000629 0.000000435 32 1 -0.000001844 -0.000000109 -0.000000924 33 1 -0.000000328 0.000000158 -0.000000375 34 1 -0.000000721 -0.000000755 0.000000444 35 1 -0.000002043 -0.000001317 0.000000362 36 1 -0.000000412 0.000000067 -0.000000282 37 1 0.000001561 0.000000269 0.000000554 38 1 0.000001920 0.000000442 0.000000580 39 1 0.000002336 0.000000606 0.000000631 40 1 0.000000952 0.000000422 0.000000062 41 1 0.000000550 0.000000276 0.000000002 42 1 -0.000000770 0.000000359 -0.000000833 43 1 -0.000000212 0.000000493 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000829 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 0.000000027 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 93 DE= 5.91D-12 DEPred=-5.12D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00262 0.00372 0.00450 0.00624 Eigenvalues --- 0.01160 0.01510 0.01547 0.01711 0.01799 Eigenvalues --- 0.01815 0.01839 0.01924 0.02071 0.02075 Eigenvalues --- 0.02079 0.02124 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02199 0.02211 0.02217 0.02271 Eigenvalues --- 0.02396 0.02453 0.02467 0.02511 0.02524 Eigenvalues --- 0.02646 0.04245 0.04507 0.04980 0.05505 Eigenvalues --- 0.05657 0.06297 0.06614 0.07128 0.07424 Eigenvalues --- 0.07658 0.08442 0.09358 0.11689 0.12689 Eigenvalues --- 0.15076 0.15639 0.15815 0.15948 0.15980 Eigenvalues --- 0.16000 0.16008 0.16014 0.16056 0.16145 Eigenvalues --- 0.16215 0.16412 0.18818 0.20993 0.22047 Eigenvalues --- 0.22696 0.23011 0.23180 0.23691 0.23748 Eigenvalues --- 0.23842 0.24255 0.24699 0.24803 0.24985 Eigenvalues --- 0.25079 0.25366 0.25852 0.26015 0.26394 Eigenvalues --- 0.27701 0.28788 0.32209 0.33504 0.34331 Eigenvalues --- 0.34468 0.34842 0.35005 0.35241 0.35340 Eigenvalues --- 0.35367 0.35400 0.35450 0.35583 0.35841 Eigenvalues --- 0.35879 0.36061 0.36306 0.36997 0.40432 Eigenvalues --- 0.40569 0.41114 0.41340 0.42090 0.42503 Eigenvalues --- 0.43310 0.44477 0.44878 0.45768 0.46104 Eigenvalues --- 0.46646 0.46668 0.46905 0.47435 0.48911 Eigenvalues --- 0.49542 0.51039 0.51756 0.52447 0.52616 Eigenvalues --- 0.54151 0.54473 0.55000 0.55880 0.57301 Eigenvalues --- 0.60251 0.66324 1.26957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.26499913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.32307923D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00001 0.00001 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76280 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 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0.09630 -0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00001 -0.00001 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00002 -0.00002 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22989 -0.00000 0.00000 -0.00002 -0.00002 2.22987 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10823 D52 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02806 D58 0.07395 0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08992 -0.00000 0.00000 -0.00008 -0.00008 -3.09000 D80 0.05227 -0.00000 0.00000 -0.00008 -0.00008 0.05219 D81 0.06229 -0.00000 0.00000 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0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.420095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199686 5.353759 7.722906 2 9 0 -0.353527 7.414104 1.484389 3 9 0 2.963309 10.151449 4.811896 4 8 0 2.740282 5.924218 5.048017 5 1 0 1.794838 5.733455 4.986843 6 7 0 5.151500 6.093413 1.618917 7 7 0 4.904628 8.153384 2.518816 8 7 0 4.749090 7.200261 3.462762 9 7 0 1.888319 7.724064 8.746887 10 7 0 -0.113426 9.155273 15.937382 11 6 0 5.144335 7.439332 1.434985 12 6 0 4.894514 5.982192 2.908578 13 6 0 4.423725 7.547769 4.821982 14 6 0 2.926514 7.315733 5.137600 15 6 0 2.019884 8.094267 4.129288 16 6 0 1.196832 7.390914 3.244518 17 6 0 0.432049 8.102544 2.332744 18 6 0 0.409433 9.498734 2.320018 19 6 0 1.253613 10.187261 3.171579 20 6 0 2.052426 9.486094 4.033088 21 6 0 2.575595 7.839578 6.472956 22 6 0 2.212813 7.118830 7.595199 23 6 0 1.762092 5.501670 9.342434 24 6 0 1.641637 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062477 6.428580 12.129246 27 6 0 0.707154 6.896656 13.383985 28 6 0 0.552433 8.273068 13.593221 29 6 0 0.757218 9.172981 12.538530 30 6 0 1.111775 8.694499 11.288486 31 6 0 0.185235 8.759840 14.886354 32 1 0 5.327069 7.908267 0.477483 33 1 0 4.806019 5.068107 3.477517 34 1 0 1.175387 6.308199 3.204912 35 1 0 -0.315160 9.996467 1.675677 36 1 0 2.591975 8.917315 6.599778 37 1 0 1.604539 4.619033 9.947620 38 1 0 1.182041 5.359788 11.989186 39 1 0 0.550212 6.202916 14.202487 40 1 0 0.637073 10.238039 12.704114 41 1 0 1.271660 9.382214 10.465770 42 1 0 4.678253 8.595891 4.964095 43 1 0 5.011952 6.930231 5.505232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048618 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791794 4.439284 4.573249 0.966435 0.000000 6 N 6.820483 5.662831 5.608116 4.195394 4.768614 7 N 6.499013 5.409692 3.608213 4.006300 4.649517 8 N 5.296966 5.476896 3.703875 2.859481 3.633448 9 N 2.600736 7.606959 4.746784 4.200824 4.255489 10 N 9.342355 14.559476 11.585987 11.711602 11.630331 11 C 7.249726 5.498142 4.849328 4.596634 5.171542 12 C 5.552908 5.623222 4.973418 3.036656 3.740194 13 C 4.263260 5.829197 2.985309 2.349679 3.198431 14 C 3.325872 4.910631 2.854598 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521801 16 C 5.021123 2.345679 3.632860 2.790348 2.477999 17 C 6.303507 1.345655 4.092857 4.176812 3.809727 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693300 22 C 1.769733 6.634402 4.184113 2.862422 2.982866 23 C 1.684113 8.359553 6.602207 4.424638 4.361877 24 C 2.559647 8.498658 6.067835 4.892954 4.870499 25 C 3.989778 9.719730 7.073190 6.352115 6.306128 26 C 4.675929 10.783752 8.427130 7.294738 7.213422 27 C 6.054420 11.957976 9.442702 8.635254 8.546817 28 C 6.759912 12.173020 9.297974 9.128214 9.058860 29 C 6.313272 11.248176 8.094758 8.402071 8.362713 30 C 5.005742 9.995342 6.891814 7.019255 6.996075 31 C 8.183787 13.480131 10.542721 10.552814 10.476170 32 H 8.294709 5.790270 5.422764 5.614063 6.127055 33 H 4.989780 6.008093 5.569248 2.732521 3.433361 34 H 4.729949 2.553586 4.533171 2.448137 1.972138 35 H 8.027961 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657041 37 H 2.417307 9.125389 7.670042 5.196106 5.087971 38 H 4.385975 10.813369 8.811720 7.136281 7.039030 39 H 6.739941 12.807566 10.468866 9.416921 9.311153 40 H 7.149152 11.611982 8.228363 9.035948 9.010436 41 H 4.961147 9.337018 5.951444 6.592923 6.603469 42 H 4.926028 6.230874 2.320336 3.301608 4.063021 43 H 3.913079 6.722327 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031612 0.000000 10 N 15.559977 14.361148 13.530790 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009159 15.521212 12 C 1.319711 2.205922 1.346091 6.793907 14.314246 13 C 3.592274 2.429529 1.440174 4.675921 12.112883 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484685 3.304370 2.948231 4.634283 12.046072 16 C 4.468276 3.854316 3.564059 5.555646 12.881713 17 C 5.178743 4.476736 4.552790 6.588262 13.656205 18 C 5.880048 4.696410 5.041971 6.829437 13.631726 19 C 5.862071 4.229972 4.607094 6.128153 12.880199 20 C 5.190643 3.493450 3.580824 5.035036 12.104238 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738198 5.838308 4.849368 1.340891 8.896657 23 C 8.455233 7.966736 6.810133 2.304266 7.769152 24 C 8.866284 8.018658 7.000691 1.337840 6.855098 25 C 10.289015 9.327626 8.364669 2.436104 5.384586 26 C 11.282706 10.492732 9.449579 3.714922 4.829027 27 C 12.602153 11.715377 10.717280 4.856175 3.506357 28 C 13.011007 11.899512 11.017670 5.056971 2.591668 29 C 12.166816 10.891982 10.109215 4.213705 3.508636 30 C 10.797481 9.570040 8.758125 2.829221 4.829665 31 C 14.415218 13.251281 12.399979 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005503 34 H 4.286140 4.216951 3.692373 5.764237 13.110403 35 H 6.717248 5.599466 6.054673 7.747332 14.287916 36 H 6.271727 4.752494 4.176396 2.555202 9.724540 37 H 9.171806 8.863935 7.655345 3.341183 7.707537 38 H 11.128220 10.552238 9.423963 4.074448 5.627806 39 H 13.398884 12.620358 11.574410 5.819621 3.488078 40 H 12.666474 11.238243 10.561219 4.852353 3.491369 41 H 10.204714 8.823976 8.117608 2.466635 5.648761 42 H 4.204352 2.495285 2.051049 4.780516 11.986915 43 H 3.977836 3.228979 2.076944 4.571169 11.834275 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258818 1.547610 0.000000 15 C 4.177368 3.770211 2.560652 1.563582 0.000000 16 C 4.342756 3.971172 3.595252 2.565387 1.398191 17 C 4.842671 4.974040 4.736830 3.835185 2.397678 18 C 5.238675 5.729610 5.116702 4.363480 2.799917 19 C 5.069969 5.568477 4.443013 3.861284 2.425902 20 C 4.527613 4.649658 3.162676 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829699 5.517961 3.572514 2.566697 3.605724 23 C 8.816000 7.171993 5.630746 4.725180 5.827942 24 C 9.020059 7.602984 5.681669 4.787967 5.746606 25 C 10.384108 9.028339 7.001464 6.157608 7.021806 26 C 11.491318 9.995223 8.120756 7.290047 8.227422 27 C 12.757809 11.318321 9.356535 8.550091 9.423745 28 C 13.023187 11.758545 9.614968 8.834607 9.578696 29 C 12.064040 10.956018 8.696534 7.932779 8.571657 30 C 10.720470 9.585854 7.355248 6.559548 7.241482 31 C 14.397074 13.166615 10.987515 10.229284 10.932675 32 H 1.081713 3.131628 4.452040 5.275458 4.930289 33 H 3.147873 1.080312 2.846482 3.367527 4.164733 34 H 4.490507 3.745131 3.834469 2.795864 2.181212 35 H 6.033486 6.691423 6.192931 5.447907 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641016 7.888615 6.541977 5.670634 6.789901 38 H 11.463657 9.829918 8.164838 7.335743 8.364051 39 H 13.625117 12.102647 10.237510 9.437020 10.354057 40 H 12.455578 11.497415 9.149005 8.428140 8.946260 41 H 10.016361 9.044135 6.719602 5.949645 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766800 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669614 4.969100 4.261261 2.989595 22 C 4.476011 5.642007 6.061655 5.468432 4.279988 23 C 6.408849 7.594031 8.192712 7.764842 6.644478 24 C 6.519510 7.596136 7.962527 7.366981 6.288563 25 C 7.823646 8.809533 9.055682 8.400698 7.402339 26 C 8.937702 9.958465 10.299187 9.716173 8.710692 27 C 10.163310 11.120242 11.369733 10.743368 9.795623 28 C 10.406205 11.262411 11.340539 10.619154 9.752823 29 C 9.473526 10.266919 10.229617 9.434774 8.609190 30 C 8.149355 9.000986 9.031805 8.254250 7.358821 31 C 11.765612 12.573228 12.590036 11.849680 11.036631 32 H 4.998299 5.238412 5.487045 5.389342 5.084796 33 H 4.298366 5.445175 6.348246 6.238504 5.235413 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683751 37 H 7.265062 8.455526 9.133459 8.777417 7.672716 38 H 8.977466 10.066382 10.546118 10.052851 9.004636 39 H 11.041129 12.021370 12.331881 11.749498 10.791320 40 H 9.894615 10.590924 10.412868 9.552587 8.817898 41 H 7.491152 8.275785 8.192087 7.338505 6.480724 42 H 4.065612 5.019726 5.101871 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853331 10.012248 11.356745 33 H 4.650645 5.280672 6.621988 7.226288 8.671589 34 H 3.871152 4.583448 6.218030 6.559854 7.927873 35 H 6.001877 7.050687 9.126738 8.863393 9.893394 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206459 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874547 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103118 5.912490 7.107369 43 H 2.774751 3.498388 5.227475 5.401941 6.716473 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451556 3.715830 32 H 12.495591 13.745719 13.962551 12.959626 11.630334 33 H 9.524569 10.875772 11.432071 10.739867 9.370667 34 H 8.925860 10.206814 10.590833 9.772322 8.428680 35 H 11.131253 12.154770 12.072725 10.946676 9.804967 36 H 6.253653 7.325373 7.313210 6.220971 4.921852 37 H 2.885790 4.219179 5.267762 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313270 9.463170 9.570185 8.548662 7.261365 43 H 7.728361 8.978150 9.333065 8.520562 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850763 4.163917 0.000000 34 H 11.976937 5.218769 3.846249 0.000000 35 H 13.277862 6.134410 7.332246 4.261878 0.000000 36 H 8.630442 6.780959 5.428343 4.509913 5.819173 37 H 6.599379 10.693913 7.232799 6.964306 10.051223 38 H 4.576850 12.497812 9.255636 8.835326 11.406527 39 H 2.671842 14.632236 11.594166 11.015833 13.117198 40 H 2.674210 13.300917 11.368307 10.294088 11.072106 41 H 4.594478 10.880475 8.940856 7.885360 8.953270 42 H 10.893361 4.585136 3.830340 4.538538 6.140804 43 H 10.707479 5.131678 2.760714 4.516374 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609813 2.212513 0.000000 39 H 8.326941 4.660922 2.451281 0.000000 40 H 6.544377 6.333047 4.960388 4.305216 0.000000 41 H 4.111601 4.802831 4.302178 4.958979 2.478975 42 H 2.670454 7.078039 8.488096 10.397834 8.884575 43 H 3.317050 6.056972 7.692605 9.801957 9.050142 41 42 43 41 H 0.000000 42 H 6.518559 0.000000 43 H 6.678993 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963541938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000081 -0.000046 0.000027 Rot= 1.000000 0.000001 -0.000000 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2354 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2485 1737. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 0.000000136 0.000000292 2 9 -0.000001442 -0.000001361 0.000000695 3 9 -0.000001207 -0.000000114 -0.000000605 4 8 -0.000000024 -0.000000167 0.000000057 5 1 -0.000000118 -0.000000342 0.000000386 6 7 -0.000001081 0.000000012 -0.000000672 7 7 -0.000001420 0.000000010 -0.000000877 8 7 -0.000000789 0.000000135 -0.000000644 9 7 0.000000479 0.000000189 -0.000000015 10 7 0.000002112 0.000000673 0.000000398 11 6 -0.000001424 0.000000045 -0.000000802 12 6 -0.000000733 0.000000174 -0.000000460 13 6 -0.000000597 0.000000225 -0.000000554 14 6 -0.000000494 0.000000138 -0.000000250 15 6 -0.000000789 -0.000000608 0.000000095 16 6 -0.000000986 -0.000000674 0.000000246 17 6 -0.000001387 -0.000000999 0.000000421 18 6 -0.000001692 -0.000001125 0.000000199 19 6 -0.000001699 -0.000000742 -0.000000107 20 6 -0.000001272 -0.000000334 -0.000000216 21 6 -0.000000173 -0.000000025 -0.000000211 22 6 0.000000365 0.000000159 0.000000130 23 6 0.000001230 0.000000225 0.000000365 24 6 0.000000862 0.000000238 0.000000343 25 6 0.000001229 0.000000388 0.000000263 26 6 0.000001734 0.000000442 0.000000441 27 6 0.000001948 0.000000646 0.000000526 28 6 0.000001683 0.000000487 0.000000327 29 6 0.000001132 0.000000393 0.000000248 30 6 0.000000944 0.000000298 0.000000106 31 6 0.000001888 0.000000611 0.000000370 32 1 -0.000001839 -0.000000115 -0.000000935 33 1 -0.000000331 0.000000166 -0.000000365 34 1 -0.000000719 -0.000000758 0.000000456 35 1 -0.000002055 -0.000001330 0.000000363 36 1 -0.000000426 0.000000073 -0.000000291 37 1 0.000001571 0.000000269 0.000000592 38 1 0.000001972 0.000000423 0.000000540 39 1 0.000002349 0.000000601 0.000000632 40 1 0.000000938 0.000000415 0.000000053 41 1 0.000000534 0.000000275 -0.000000020 42 1 -0.000000748 0.000000360 -0.000000826 43 1 -0.000000212 0.000000487 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000026 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 94 DE= -3.37D-11 DEPred=-1.42D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00257 0.00386 0.00449 0.00648 Eigenvalues --- 0.01166 0.01515 0.01541 0.01711 0.01798 Eigenvalues --- 0.01809 0.01842 0.01948 0.02073 0.02075 Eigenvalues --- 0.02082 0.02120 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02275 Eigenvalues --- 0.02388 0.02449 0.02464 0.02512 0.02529 Eigenvalues --- 0.02660 0.04248 0.04535 0.04974 0.05506 Eigenvalues --- 0.05667 0.06356 0.06622 0.07106 0.07424 Eigenvalues --- 0.07657 0.08441 0.09369 0.11610 0.12688 Eigenvalues --- 0.15043 0.15668 0.15810 0.15944 0.15984 Eigenvalues --- 0.15999 0.16008 0.16011 0.16059 0.16149 Eigenvalues --- 0.16218 0.16414 0.18817 0.21081 0.22047 Eigenvalues --- 0.22692 0.23004 0.23166 0.23680 0.23798 Eigenvalues --- 0.23847 0.24252 0.24668 0.24812 0.24994 Eigenvalues --- 0.25087 0.25360 0.25851 0.26037 0.26387 Eigenvalues --- 0.27678 0.28784 0.32176 0.33462 0.34340 Eigenvalues --- 0.34450 0.34847 0.35005 0.35240 0.35342 Eigenvalues --- 0.35369 0.35401 0.35451 0.35581 0.35843 Eigenvalues --- 0.35880 0.36058 0.36380 0.36998 0.40413 Eigenvalues --- 0.40646 0.41086 0.41400 0.42085 0.42500 Eigenvalues --- 0.43287 0.44481 0.44915 0.45761 0.46152 Eigenvalues --- 0.46652 0.46675 0.46918 0.47438 0.48941 Eigenvalues --- 0.49544 0.51003 0.51800 0.52448 0.52613 Eigenvalues --- 0.54132 0.54452 0.55034 0.55860 0.57273 Eigenvalues --- 0.60222 0.66258 1.26958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.54598012D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62273 0.37727 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 -0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 -0.00000 -0.00000 -0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 -0.00000 -0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 -0.00000 -0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D76 3.13585 -0.00000 -0.00000 0.00000 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-0.00380 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.318466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484372 3 9 0 2.963312 10.151450 4.811898 4 8 0 2.740268 5.924219 5.048015 5 1 0 1.794823 5.733461 4.986841 6 7 0 5.151504 6.093402 1.618925 7 7 0 4.904630 8.153375 2.518821 8 7 0 4.749089 7.200253 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894513 5.982183 2.908586 13 6 0 4.423720 7.547762 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244509 17 6 0 0.432056 8.102557 2.332733 18 6 0 0.409444 9.498746 2.320009 19 6 0 1.253623 10.187270 3.171574 20 6 0 2.052430 9.486099 4.033086 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062513 6.428582 12.129254 27 6 0 0.707194 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757187 9.172977 12.538525 30 6 0 1.111741 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908255 0.477490 33 1 0 4.806016 5.068099 3.477525 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315144 9.996482 1.675666 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182107 5.359792 11.989200 39 1 0 0.550282 6.202918 14.202504 40 1 0 0.637015 10.238033 12.704103 41 1 0 1.271597 9.382210 10.465757 42 1 0 4.678252 8.595884 4.964101 43 1 0 5.011941 6.930221 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439287 4.573249 0.966435 0.000000 6 N 6.820478 5.662831 5.608120 4.195394 4.768618 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559496 11.585990 11.711602 11.630332 11 C 7.249722 5.498137 4.849332 4.596632 5.171542 12 C 5.552904 5.623225 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041099 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634408 4.184113 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361877 24 C 2.559647 8.498670 6.067835 4.892954 4.870499 25 C 3.989777 9.719745 7.073191 6.352115 6.306129 26 C 4.675928 10.783781 8.427128 7.294738 7.213428 27 C 6.054419 11.958006 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476170 32 H 8.294705 5.790262 5.422767 5.614061 6.127054 33 H 4.989776 6.008099 5.569252 2.732525 3.433368 34 H 4.729954 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196106 5.087973 38 H 4.385973 10.813409 8.811716 7.136280 7.039040 39 H 6.739939 12.807605 10.468864 9.416920 9.311161 40 H 7.149152 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881725 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880052 4.696408 5.041972 6.829443 13.631742 19 C 5.862077 4.229973 4.607097 6.128157 12.880210 20 C 5.190647 3.493450 3.580827 5.035038 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738197 5.838305 4.849365 1.340891 8.896657 23 C 8.455228 7.966731 6.810127 2.304266 7.769150 24 C 8.866280 8.018654 7.000686 1.337840 6.855097 25 C 10.289011 9.327622 8.364664 2.436105 5.384585 26 C 11.282695 10.492721 9.449566 3.714921 4.829027 27 C 12.602142 11.715367 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717253 5.599464 6.054675 7.747339 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724542 37 H 9.171800 8.863930 7.655340 3.341183 7.707534 38 H 11.128202 10.552220 9.423942 4.074446 5.627806 39 H 13.398869 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238252 10.561228 4.852355 3.491369 41 H 10.204723 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069972 5.568483 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171987 5.630740 4.725180 5.827946 24 C 9.020055 7.602979 5.681663 4.787967 5.746610 25 C 10.384104 9.028334 7.001458 6.157608 7.021811 26 C 11.491308 9.995210 8.120741 7.290045 8.227431 27 C 12.757799 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758540 9.614962 8.834608 9.578703 29 C 12.064043 10.956020 8.696537 7.932781 8.571660 30 C 10.720473 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229285 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490501 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947610 5.248010 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164815 7.335739 8.364062 39 H 13.625103 12.102630 10.237491 9.437018 10.354068 40 H 12.455587 11.497422 9.149014 8.428143 8.946260 41 H 10.016371 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969101 4.261261 2.989595 22 C 4.476016 5.642012 6.061659 5.468435 4.279990 23 C 6.408856 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596146 7.962535 7.366986 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958489 10.299209 9.716187 8.710700 27 C 10.163328 11.120266 11.369755 10.743383 9.795631 28 C 10.406216 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266923 10.229620 9.434777 8.609193 30 C 8.149357 9.000987 9.031805 8.254251 7.358823 31 C 11.765624 12.573243 12.590052 11.849691 11.036638 32 H 4.998294 5.238407 5.487044 5.389344 5.084798 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941332 4.851465 4.839202 3.893137 2.683751 37 H 7.265070 8.455535 9.133467 8.777422 7.672719 38 H 8.977490 10.066414 10.546146 10.052869 9.004645 39 H 11.041152 12.021401 12.331910 11.749517 10.791330 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491145 8.275774 8.192076 7.338498 6.480722 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809204 9.853326 10.012245 11.356741 33 H 4.650647 5.280670 6.621982 7.226282 8.671583 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227465 5.401932 6.716463 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745710 13.962549 12.959630 11.630338 33 H 9.524554 10.875758 11.432065 10.739868 9.370669 34 H 8.925878 10.206833 10.590845 9.772325 8.428681 35 H 11.131279 12.154797 12.072741 10.946679 9.804966 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570179 8.548667 7.261371 43 H 7.728338 8.978128 9.333055 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976949 5.218762 3.846254 0.000000 35 H 13.277880 6.134410 7.332253 4.261878 0.000000 36 H 8.630444 6.780960 5.428345 4.509914 5.819173 37 H 6.599376 10.693909 7.232792 6.964315 10.051232 38 H 4.576851 12.497796 9.255614 8.835351 11.406561 39 H 2.671842 14.632224 11.594147 11.015857 13.117232 40 H 2.674210 13.300926 11.368312 10.294086 11.072100 41 H 4.594478 10.880485 8.940865 7.885352 8.953256 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670456 7.078034 8.488070 10.397813 8.884588 43 H 3.317051 6.056962 7.692570 9.801928 9.050152 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679010 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962128458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000032 0.000018 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1776 1323. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3399 2696. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000776 0.000000115 0.000000271 2 9 -0.000001450 -0.000001361 0.000000717 3 9 -0.000001227 -0.000000107 -0.000000590 4 8 -0.000000107 -0.000000127 0.000000067 5 1 -0.000000066 -0.000000347 0.000000357 6 7 -0.000001091 0.000000003 -0.000000605 7 7 -0.000001344 0.000000081 -0.000000837 8 7 -0.000000852 0.000000162 -0.000000658 9 7 0.000000467 0.000000194 0.000000070 10 7 0.000002093 0.000000685 0.000000425 11 6 -0.000001469 -0.000000013 -0.000000794 12 6 -0.000000705 0.000000108 -0.000000538 13 6 -0.000000558 0.000000279 -0.000000615 14 6 -0.000000422 -0.000000076 -0.000000160 15 6 -0.000000897 -0.000000365 -0.000000043 16 6 -0.000000964 -0.000000750 0.000000292 17 6 -0.000001388 -0.000001059 0.000000400 18 6 -0.000001719 -0.000001026 0.000000232 19 6 -0.000001647 -0.000000811 -0.000000087 20 6 -0.000001253 -0.000000384 -0.000000232 21 6 -0.000000176 0.000000048 -0.000000157 22 6 0.000000311 0.000000105 0.000000038 23 6 0.000001185 0.000000240 0.000000421 24 6 0.000000955 0.000000250 0.000000257 25 6 0.000001207 0.000000348 0.000000282 26 6 0.000001716 0.000000442 0.000000463 27 6 0.000001949 0.000000534 0.000000492 28 6 0.000001666 0.000000535 0.000000363 29 6 0.000001160 0.000000421 0.000000176 30 6 0.000000934 0.000000346 0.000000144 31 6 0.000001915 0.000000594 0.000000350 32 1 -0.000001847 -0.000000105 -0.000000913 33 1 -0.000000326 0.000000181 -0.000000382 34 1 -0.000000703 -0.000000756 0.000000447 35 1 -0.000002033 -0.000001328 0.000000348 36 1 -0.000000411 0.000000064 -0.000000299 37 1 0.000001561 0.000000277 0.000000561 38 1 0.000001943 0.000000459 0.000000575 39 1 0.000002343 0.000000602 0.000000633 40 1 0.000000946 0.000000417 0.000000055 41 1 0.000000540 0.000000269 -0.000000004 42 1 -0.000000783 0.000000351 -0.000000830 43 1 -0.000000226 0.000000505 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000008 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 95 DE= 5.50D-11 DEPred=-5.32D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00261 0.00378 0.00449 0.00627 Eigenvalues --- 0.01163 0.01513 0.01546 0.01712 0.01799 Eigenvalues --- 0.01826 0.01841 0.01931 0.02072 0.02075 Eigenvalues --- 0.02079 0.02123 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02393 0.02451 0.02465 0.02512 0.02527 Eigenvalues --- 0.02651 0.04244 0.04525 0.04975 0.05505 Eigenvalues --- 0.05663 0.06313 0.06616 0.07138 0.07422 Eigenvalues --- 0.07654 0.08442 0.09365 0.11654 0.12697 Eigenvalues --- 0.15098 0.15660 0.15819 0.15947 0.15983 Eigenvalues --- 0.16000 0.16008 0.16010 0.16060 0.16143 Eigenvalues --- 0.16220 0.16410 0.18853 0.21068 0.22048 Eigenvalues --- 0.22696 0.23011 0.23183 0.23681 0.23779 Eigenvalues --- 0.23846 0.24256 0.24682 0.24816 0.24992 Eigenvalues --- 0.25083 0.25373 0.25852 0.26019 0.26384 Eigenvalues --- 0.27699 0.28790 0.32199 0.33489 0.34334 Eigenvalues --- 0.34462 0.34843 0.35006 0.35241 0.35342 Eigenvalues --- 0.35369 0.35400 0.35451 0.35583 0.35844 Eigenvalues --- 0.35880 0.36061 0.36337 0.36997 0.40436 Eigenvalues --- 0.40595 0.41055 0.41426 0.42075 0.42502 Eigenvalues --- 0.43297 0.44498 0.44920 0.45764 0.46143 Eigenvalues --- 0.46658 0.46683 0.46915 0.47448 0.48937 Eigenvalues --- 0.49536 0.51036 0.51767 0.52448 0.52614 Eigenvalues --- 0.54151 0.54461 0.55021 0.55862 0.57310 Eigenvalues --- 0.60256 0.66329 1.26954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.35876618D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.78114296D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 -0.00000 0.00000 0.00000 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0.06222 D82 -3.07876 -0.00000 0.00000 -0.00002 -0.00002 -3.07877 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.625212D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199678 5.353760 7.722904 2 9 0 -0.353522 7.414112 1.484380 3 9 0 2.963310 10.151450 4.811896 4 8 0 2.740275 5.924219 5.048016 5 1 0 1.794830 5.733458 4.986842 6 7 0 5.151503 6.093407 1.618922 7 7 0 4.904628 8.153379 2.518818 8 7 0 4.749089 7.200257 3.462766 9 7 0 1.888316 7.724065 8.746886 10 7 0 -0.113419 9.155270 15.937386 11 6 0 5.144337 7.439326 1.434989 12 6 0 4.894515 5.982188 2.908583 13 6 0 4.423722 7.547765 4.821985 14 6 0 2.926510 7.315733 5.137599 15 6 0 2.019884 8.094270 4.129285 16 6 0 1.196833 7.390918 3.244513 17 6 0 0.432053 8.102551 2.332738 18 6 0 0.409438 9.498740 2.320013 19 6 0 1.253618 10.187265 3.171576 20 6 0 2.052428 9.486097 4.033086 21 6 0 2.575590 7.839578 6.472955 22 6 0 2.212807 7.118831 7.595198 23 6 0 1.762087 5.501671 9.342433 24 6 0 1.641634 6.846400 9.726003 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062495 6.428581 12.129250 27 6 0 0.707175 6.896656 13.383991 28 6 0 0.552436 8.273066 13.593223 29 6 0 0.757203 9.172979 12.538528 30 6 0 1.111758 8.694498 11.288483 31 6 0 0.185241 8.759838 14.886356 32 1 0 5.327073 7.908261 0.477486 33 1 0 4.806019 5.068103 3.477522 34 1 0 1.175386 6.308204 3.204906 35 1 0 -0.315152 9.996474 1.675671 36 1 0 2.591971 8.917316 6.599777 37 1 0 1.604533 4.619034 9.947618 38 1 0 1.182074 5.359790 11.989192 39 1 0 0.550248 6.202917 14.202496 40 1 0 0.637044 10.238036 12.704109 41 1 0 1.271629 9.382212 10.465764 42 1 0 4.678253 8.595887 4.964098 43 1 0 5.011946 6.930226 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048622 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439286 4.573249 0.966435 0.000000 6 N 6.820480 5.662832 5.608118 4.195394 4.768617 7 N 6.499010 5.409688 3.608214 4.006298 4.649516 8 N 5.296964 5.476896 3.703876 2.859480 3.633449 9 N 2.600736 7.606965 4.746784 4.200824 4.255489 10 N 9.342355 14.559487 11.585989 11.711603 11.630331 11 C 7.249723 5.498139 4.849330 4.596633 5.171542 12 C 5.552906 5.623224 4.973420 3.036657 3.740197 13 C 4.263258 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021125 2.345679 3.632860 2.790348 2.478000 17 C 6.303510 1.345655 4.092857 4.176811 3.809729 18 C 7.041097 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634406 4.184113 2.862422 2.982865 23 C 1.684113 8.359559 6.602208 4.424637 4.361877 24 C 2.559647 8.498665 6.067836 4.892954 4.870499 25 C 3.989777 9.719739 7.073191 6.352115 6.306128 26 C 4.675928 10.783767 8.427130 7.294738 7.213425 27 C 6.054419 11.957992 9.442703 8.635254 8.546819 28 C 6.759911 12.173030 9.297975 9.128214 9.058860 29 C 6.313272 11.248179 8.094761 8.402071 8.362711 30 C 5.005742 9.995343 6.891816 7.019256 6.996072 31 C 8.183787 13.480142 10.542723 10.552814 10.476170 32 H 8.294706 5.790266 5.422765 5.614062 6.127054 33 H 4.989778 6.008098 5.569250 2.732523 3.433366 34 H 4.729952 2.553587 4.533170 2.448137 1.972141 35 H 8.027963 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657039 37 H 2.417307 9.125396 7.670042 5.196107 5.087972 38 H 4.385974 10.813389 8.811719 7.136281 7.039034 39 H 6.739940 12.807586 10.468865 9.416920 9.311157 40 H 7.149152 11.611981 8.228367 9.035948 9.010432 41 H 4.961147 9.337012 5.951448 6.592923 6.603463 42 H 4.926026 6.230874 2.320338 3.301608 4.063021 43 H 3.913074 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361146 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521211 12 C 1.319711 2.205922 1.346091 6.793906 14.314243 13 C 3.592274 2.429530 1.440174 4.675919 12.112880 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484687 3.304368 2.948232 4.634286 12.046076 16 C 4.468277 3.854312 3.564058 5.555650 12.881720 17 C 5.178745 4.476733 4.552791 6.588266 13.656214 18 C 5.880051 4.696409 5.041972 6.829440 13.631734 19 C 5.862075 4.229972 4.607096 6.128155 12.880205 20 C 5.190646 3.493450 3.580826 5.035037 12.104242 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455230 7.966733 6.810129 2.304266 7.769151 24 C 8.866282 8.018656 7.000688 1.337840 6.855097 25 C 10.289012 9.327623 8.364666 2.436104 5.384585 26 C 11.282700 10.492726 9.449572 3.714921 4.829027 27 C 12.602147 11.715372 10.717273 4.856175 3.506357 28 C 13.011004 11.899510 11.017667 5.056971 2.591668 29 C 12.166817 10.891983 10.109216 4.213706 3.508636 30 C 10.797483 9.570041 8.758127 2.829222 4.829665 31 C 14.415215 13.251279 12.399977 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582805 14.005499 34 H 4.286139 4.216946 3.692371 5.764241 13.110409 35 H 6.717252 5.599465 6.054675 7.747335 14.287926 36 H 6.271729 4.752494 4.176397 2.555202 9.724541 37 H 9.171802 8.863932 7.655342 3.341183 7.707536 38 H 11.128210 10.552229 9.423952 4.074447 5.627806 39 H 13.398876 12.620350 11.574401 5.819621 3.488078 40 H 12.666478 11.238247 10.561223 4.852354 3.491369 41 H 10.204718 8.823982 8.117613 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977836 3.228980 2.076943 4.571165 11.834270 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342754 3.971174 3.595251 2.565387 1.398191 17 C 4.842670 4.974043 4.736831 3.835185 2.397678 18 C 5.238676 5.729613 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527614 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517960 3.572512 2.566697 3.605725 23 C 8.815997 7.171989 5.630742 4.725180 5.827945 24 C 9.020056 7.602981 5.681666 4.787967 5.746608 25 C 10.384106 9.028336 7.001461 6.157608 7.021809 26 C 11.491313 9.995216 8.120748 7.290046 8.227427 27 C 12.757804 11.318314 9.356528 8.550090 9.423750 28 C 13.023185 11.758542 9.614964 8.834607 9.578700 29 C 12.064041 10.956019 8.696535 7.932780 8.571659 30 C 10.720471 9.585855 7.355250 6.559549 7.241484 31 C 14.397072 13.166612 10.987512 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367529 4.164737 34 H 4.490503 3.745132 3.834468 2.795863 2.181212 35 H 6.033487 6.691427 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641013 7.888612 6.541974 5.670635 6.789903 38 H 11.463648 9.829907 8.164826 7.335741 8.364057 39 H 13.625109 12.102638 10.237500 9.437019 10.354063 40 H 12.455583 11.497419 9.149009 8.428142 8.946261 41 H 10.016366 9.044140 6.719608 5.949647 6.509197 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539082 4.669615 4.969100 4.261261 2.989595 22 C 4.476013 5.642010 6.061657 5.468433 4.279989 23 C 6.408853 7.594036 8.192716 7.764844 6.644480 24 C 6.519514 7.596142 7.962531 7.366984 6.288565 25 C 7.823651 8.809540 9.055688 8.400702 7.402342 26 C 8.937712 9.958478 10.299198 9.716180 8.710696 27 C 10.163320 11.120254 11.369744 10.743375 9.795628 28 C 10.406211 11.262420 11.340546 10.619159 9.752827 29 C 9.473528 10.266922 10.229619 9.434776 8.609192 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765618 12.573236 12.590045 11.849686 11.036635 32 H 4.998296 5.238409 5.487045 5.389343 5.084797 33 H 4.298370 5.445180 6.348252 6.238508 5.235417 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265066 8.455531 9.133463 8.777419 7.672718 38 H 8.977478 10.066399 10.546132 10.052860 9.004640 39 H 11.041141 12.021386 12.331896 11.749508 10.791325 40 H 9.894614 10.590923 10.412867 9.552587 8.817900 41 H 7.491149 8.275780 8.192082 7.338502 6.480724 42 H 4.065613 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853328 10.012246 11.356743 33 H 4.650646 5.280671 6.621985 7.226285 8.671586 34 H 3.871152 4.583451 6.218034 6.559859 7.927879 35 H 6.001877 7.050689 9.126742 8.863399 9.893401 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774750 3.498385 5.227470 5.401936 6.716467 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495586 13.745714 13.962550 12.959628 11.630335 33 H 9.524561 10.875764 11.432068 10.739867 9.370668 34 H 8.925869 10.206824 10.590840 9.772324 8.428681 35 H 11.131266 12.154784 12.072734 10.946678 9.804967 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313262 9.463162 9.570182 8.548664 7.261367 43 H 7.728349 8.978138 9.333059 8.520563 7.195143 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850759 4.163917 0.000000 34 H 11.976943 5.218765 3.846253 0.000000 35 H 13.277872 6.134410 7.332251 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819172 37 H 6.599377 10.693910 7.232795 6.964311 10.051228 38 H 4.576850 12.497803 9.255625 8.835339 11.406544 39 H 2.671842 14.632229 11.594156 11.015846 13.117215 40 H 2.674210 13.300922 11.368309 10.294088 11.072103 41 H 4.594478 10.880480 8.940860 7.885356 8.953264 42 H 10.893358 4.585137 3.830339 4.538538 6.140805 43 H 10.707474 5.131678 2.760712 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670455 7.078036 8.488082 10.397823 8.884581 43 H 3.317051 6.056966 7.692586 9.801942 9.050146 41 42 43 41 H 0.000000 42 H 6.518567 0.000000 43 H 6.679001 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962739671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000015 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2673 594. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000755 0.000000112 0.000000300 2 9 -0.000001445 -0.000001360 0.000000717 3 9 -0.000001200 -0.000000091 -0.000000572 4 8 -0.000000086 -0.000000116 0.000000075 5 1 -0.000000084 -0.000000356 0.000000360 6 7 -0.000001088 0.000000004 -0.000000610 7 7 -0.000001358 0.000000080 -0.000000853 8 7 -0.000000844 0.000000139 -0.000000643 9 7 0.000000464 0.000000168 0.000000078 10 7 0.000002106 0.000000672 0.000000394 11 6 -0.000001458 -0.000000011 -0.000000803 12 6 -0.000000705 0.000000125 -0.000000539 13 6 -0.000000575 0.000000262 -0.000000591 14 6 -0.000000429 -0.000000027 -0.000000203 15 6 -0.000000868 -0.000000454 -0.000000002 16 6 -0.000000970 -0.000000731 0.000000277 17 6 -0.000001384 -0.000001042 0.000000406 18 6 -0.000001722 -0.000001071 0.000000221 19 6 -0.000001672 -0.000000744 -0.000000109 20 6 -0.000001270 -0.000000398 -0.000000234 21 6 -0.000000179 0.000000020 -0.000000148 22 6 0.000000315 0.000000120 0.000000062 23 6 0.000001185 0.000000250 0.000000398 24 6 0.000000940 0.000000265 0.000000253 25 6 0.000001216 0.000000349 0.000000279 26 6 0.000001736 0.000000458 0.000000420 27 6 0.000001969 0.000000468 0.000000483 28 6 0.000001685 0.000000503 0.000000299 29 6 0.000001159 0.000000468 0.000000115 30 6 0.000000934 0.000000303 0.000000117 31 6 0.000001863 0.000000660 0.000000515 32 1 -0.000001845 -0.000000107 -0.000000916 33 1 -0.000000325 0.000000184 -0.000000380 34 1 -0.000000706 -0.000000754 0.000000448 35 1 -0.000002034 -0.000001328 0.000000351 36 1 -0.000000414 0.000000071 -0.000000301 37 1 0.000001569 0.000000286 0.000000558 38 1 0.000001956 0.000000459 0.000000579 39 1 0.000002350 0.000000603 0.000000654 40 1 0.000000930 0.000000431 0.000000066 41 1 0.000000526 0.000000270 0.000000002 42 1 -0.000000776 0.000000355 -0.000000830 43 1 -0.000000223 0.000000504 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 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 0.000000017 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 96 Trust test= 0.00D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00254 0.00389 0.00449 0.00638 Eigenvalues --- 0.01162 0.01511 0.01541 0.01712 0.01799 Eigenvalues --- 0.01813 0.01840 0.01950 0.02074 0.02075 Eigenvalues --- 0.02082 0.02120 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02197 0.02211 0.02217 0.02271 Eigenvalues --- 0.02383 0.02451 0.02464 0.02511 0.02530 Eigenvalues --- 0.02660 0.04245 0.04541 0.04977 0.05507 Eigenvalues --- 0.05666 0.06341 0.06620 0.07117 0.07423 Eigenvalues --- 0.07658 0.08441 0.09371 0.11614 0.12693 Eigenvalues --- 0.15071 0.15667 0.15823 0.15944 0.15984 Eigenvalues --- 0.15999 0.16008 0.16013 0.16060 0.16143 Eigenvalues --- 0.16220 0.16417 0.18843 0.21115 0.22047 Eigenvalues --- 0.22696 0.23009 0.23172 0.23687 0.23793 Eigenvalues --- 0.23848 0.24260 0.24682 0.24825 0.24996 Eigenvalues --- 0.25097 0.25366 0.25852 0.26027 0.26380 Eigenvalues --- 0.27696 0.28789 0.32172 0.33463 0.34344 Eigenvalues --- 0.34463 0.34849 0.35007 0.35242 0.35342 Eigenvalues --- 0.35368 0.35401 0.35451 0.35585 0.35843 Eigenvalues --- 0.35882 0.36058 0.36405 0.37004 0.40449 Eigenvalues --- 0.40644 0.41156 0.41412 0.42101 0.42503 Eigenvalues --- 0.43309 0.44542 0.44909 0.45764 0.46126 Eigenvalues --- 0.46658 0.46686 0.46918 0.47461 0.48950 Eigenvalues --- 0.49544 0.51014 0.51773 0.52456 0.52651 Eigenvalues --- 0.54151 0.54465 0.55026 0.55845 0.57288 Eigenvalues --- 0.60236 0.66301 1.26961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.71592018D-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= 7.50802210D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84287 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00001 -0.00001 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00001 -0.00001 -2.17861 D44 1.02085 0.00000 0.00000 -0.00000 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-3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00001 0.00001 0.00115 D79 -3.08999 0.00000 0.00000 0.00007 0.00007 -3.08992 D80 0.05220 0.00000 0.00000 0.00007 0.00007 0.05227 D81 0.06222 0.00000 0.00000 0.00007 0.00007 0.06230 D82 -3.07877 0.00000 0.00000 0.00007 0.00007 -3.07870 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-8.899965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199646 5.353763 7.722899 2 9 0 -0.353496 7.414146 1.484338 3 9 0 2.963316 10.151452 4.811902 4 8 0 2.740241 5.924221 5.048013 5 1 0 1.794795 5.733471 4.986836 6 7 0 5.151501 6.093387 1.618939 7 7 0 4.904640 8.153361 2.518834 8 7 0 4.749083 7.200240 3.462780 9 7 0 1.888300 7.724067 8.746886 10 7 0 -0.113390 9.155258 15.937402 11 6 0 5.144352 7.439306 1.435006 12 6 0 4.894500 5.982169 2.908597 13 6 0 4.423707 7.547751 4.821996 14 6 0 2.926489 7.315735 5.137598 15 6 0 2.019882 8.094280 4.129275 16 6 0 1.196837 7.390937 3.244491 17 6 0 0.432074 8.102577 2.332707 18 6 0 0.409472 9.498767 2.319983 19 6 0 1.253646 10.187283 3.171559 20 6 0 2.052438 9.486107 4.033079 21 6 0 2.575567 7.839581 6.472953 22 6 0 2.212784 7.118834 7.595195 23 6 0 1.762066 5.501674 9.342430 24 6 0 1.641623 6.846403 9.726003 25 6 0 1.267528 7.319211 11.067520 26 6 0 1.062581 6.428584 12.129273 27 6 0 0.707268 6.896656 13.384017 28 6 0 0.552450 8.273060 13.593233 29 6 0 0.757131 9.172970 12.538518 30 6 0 1.111679 8.694492 11.288470 31 6 0 0.185263 8.759828 14.886370 32 1 0 5.327101 7.908239 0.477506 33 1 0 4.805990 5.068085 3.477535 34 1 0 1.175383 6.308222 3.204882 35 1 0 -0.315105 9.996508 1.675631 36 1 0 2.591953 8.917318 6.599775 37 1 0 1.604506 4.619037 9.947616 38 1 0 1.182229 5.359799 11.989228 39 1 0 0.550411 6.202920 14.202538 40 1 0 0.636911 10.238022 12.704087 41 1 0 1.271484 9.382203 10.465736 42 1 0 4.678247 8.595871 4.964111 43 1 0 5.011919 6.930206 5.505252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048642 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791795 4.439292 4.573248 0.966435 0.000000 6 N 6.820470 5.662819 5.608125 4.195395 4.768622 7 N 6.499002 5.409678 3.608222 4.006299 4.649520 8 N 5.296953 5.476887 3.703882 2.859481 3.633452 9 N 2.600737 7.606991 4.746784 4.200823 4.255490 10 N 9.342353 14.559539 11.585995 11.711601 11.630335 11 C 7.249715 5.498127 4.849338 4.596634 5.171547 12 C 5.552894 5.623214 4.973425 3.036658 3.740201 13 C 4.263246 5.829192 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522929 3.618176 2.363896 2.464174 2.521804 16 C 5.021140 2.345679 3.632860 2.790348 2.478006 17 C 6.303527 1.345655 4.092858 4.176811 3.809734 18 C 7.041113 2.371933 3.627365 5.064781 4.817538 19 C 6.706156 3.622142 2.369595 4.889247 4.839888 20 C 5.541905 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800576 2.873010 2.392942 2.693297 22 C 1.769734 6.634424 4.184112 2.862420 2.982865 23 C 1.684113 8.359592 6.602206 4.424635 4.361881 24 C 2.559647 8.498699 6.067835 4.892952 4.870502 25 C 3.989777 9.719779 7.073192 6.352113 6.306131 26 C 4.675927 10.783842 8.427126 7.294736 7.213440 27 C 6.054417 11.958067 9.442701 8.635252 8.546833 28 C 6.759910 12.173077 9.297979 9.128213 9.058863 29 C 6.313271 11.248194 8.094769 8.402069 8.362703 30 C 5.005741 9.995351 6.891824 7.019254 6.996062 31 C 8.183785 13.480192 10.542727 10.552812 10.476173 32 H 8.294699 5.790252 5.422773 5.614063 6.127060 33 H 4.989764 6.008089 5.569255 2.732524 3.433369 34 H 4.729966 2.553588 4.533170 2.448135 1.972148 35 H 8.027983 2.589722 4.539631 6.106686 5.795623 36 H 3.756892 6.091214 2.203971 3.374697 3.657036 37 H 2.417308 9.125430 7.670041 5.196105 5.087977 38 H 4.385971 10.813488 8.811710 7.136277 7.039060 39 H 6.739938 12.807682 10.468861 9.416919 9.311178 40 H 7.149151 11.611974 8.228380 9.035947 9.010418 41 H 4.961147 9.336987 5.951461 6.592922 6.603442 42 H 4.926016 6.230869 2.320342 3.301608 4.063022 43 H 3.913056 6.722323 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007199 6.933342 6.031604 0.000000 10 N 15.559965 14.361141 13.530777 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521205 12 C 1.319711 2.205922 1.346091 6.793899 14.314231 13 C 3.592274 2.429529 1.440174 4.675911 12.112868 14 C 4.338868 3.387126 2.477943 3.777768 11.369278 15 C 4.484685 3.304367 2.948230 4.634297 12.046094 16 C 4.468269 3.854306 3.564052 5.555668 12.881751 17 C 5.178736 4.476726 4.552784 6.588289 13.656258 18 C 5.880045 4.696403 5.041967 6.829463 13.631782 19 C 5.862073 4.229970 4.607094 6.128172 12.880241 20 C 5.190647 3.493452 3.580827 5.035048 12.104263 21 C 5.765942 4.599792 3.767501 2.378330 9.926595 22 C 6.738193 5.838303 4.849361 1.340891 8.896658 23 C 8.455218 7.966723 6.810116 2.304266 7.769148 24 C 8.866272 8.018648 7.000677 1.337840 6.855097 25 C 10.289002 9.327616 8.364655 2.436105 5.384585 26 C 11.282674 10.492702 9.449542 3.714920 4.829028 27 C 12.602123 11.715350 10.717246 4.856174 3.506357 28 C 13.010994 11.899504 11.017656 5.056972 2.591668 29 C 12.166822 10.891993 10.109222 4.213708 3.508636 30 C 10.797488 9.570052 8.758135 2.829225 4.829665 31 C 14.415206 13.251274 12.399967 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957785 16.436617 33 H 2.150582 3.232300 2.132965 6.582797 14.005483 34 H 4.286128 4.216937 3.692362 5.764258 13.110439 35 H 6.717243 5.599457 6.054669 7.747363 14.287985 36 H 6.271731 4.752497 4.176399 2.555203 9.724545 37 H 9.171790 8.863922 7.655329 3.341183 7.707529 38 H 11.128171 10.552189 9.423906 4.074443 5.627807 39 H 13.398843 12.620319 11.574364 5.819620 3.488078 40 H 12.666493 11.238269 10.561242 4.852358 3.491369 41 H 10.204738 8.824009 8.117639 2.466642 5.648761 42 H 4.204352 2.495286 2.051049 4.780505 11.986901 43 H 3.977836 3.228979 2.076943 4.571149 11.834247 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258820 1.547611 0.000000 15 C 4.177366 3.770212 2.560651 1.563581 0.000000 16 C 4.342747 3.971167 3.595248 2.565386 1.398191 17 C 4.842661 4.974036 4.736827 3.835185 2.397678 18 C 5.238669 5.729608 5.116700 4.363480 2.799918 19 C 5.069969 5.568479 4.443013 3.861283 2.425902 20 C 4.527616 4.649662 3.162678 2.587363 1.395527 21 C 5.669196 4.640265 2.495285 1.476731 2.422083 22 C 6.829694 5.517954 3.572505 2.566696 3.605733 23 C 8.815987 7.171975 5.630728 4.725179 5.827956 24 C 9.020049 7.602969 5.681653 4.787966 5.746621 25 C 10.384098 9.028323 7.001447 6.157608 7.021824 26 C 11.491290 9.995186 8.120714 7.290042 8.227450 27 C 12.757783 11.318287 9.356498 8.550087 9.423774 28 C 13.023179 11.758530 9.614952 8.834608 9.578717 29 C 12.064049 10.956022 8.696542 7.932784 8.571668 30 C 10.720480 9.585860 7.355259 6.559554 7.241490 31 C 14.397067 13.166600 10.987500 10.229286 10.932698 32 H 1.081713 3.131628 4.452040 5.275458 4.930286 33 H 3.147873 1.080312 2.846482 3.367530 4.164735 34 H 4.490493 3.745121 3.834462 2.795862 2.181211 35 H 6.033477 6.691420 6.192929 5.447907 3.884714 36 H 5.947613 5.248011 2.896815 2.194298 2.666088 37 H 9.641003 7.888597 6.541960 5.670634 6.789915 38 H 11.463611 9.829861 8.164775 7.335733 8.364085 39 H 13.625080 12.102600 10.237459 9.437014 10.354092 40 H 12.455602 11.497433 9.149030 8.428148 8.946264 41 H 10.016389 9.044160 6.719638 5.949655 6.509193 42 H 3.742924 3.332168 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539088 4.669621 4.969107 4.261265 2.989598 22 C 4.476027 5.642026 6.061672 5.468444 4.279996 23 C 6.408874 7.594063 8.192742 7.764862 6.644490 24 C 6.519537 7.596171 7.962560 7.367004 6.288577 25 C 7.823677 8.809574 9.055723 8.400728 7.402357 26 C 8.937757 9.958538 10.299259 9.716222 8.710719 27 C 10.163365 11.120316 11.369807 10.743419 9.795651 28 C 10.406241 11.262460 11.340589 10.619191 9.752846 29 C 9.473539 10.266936 10.229637 9.434792 8.609203 30 C 8.149363 9.000996 9.031817 8.254262 7.358831 31 C 11.765649 12.573279 12.590090 11.849720 11.036655 32 H 4.998289 5.238400 5.487038 5.389342 5.084799 33 H 4.298364 5.445174 6.348247 6.238506 5.235417 34 H 1.083651 2.129062 3.398417 3.879993 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941335 4.851468 4.839207 3.893140 2.683752 37 H 7.265088 8.455559 9.133490 8.777438 7.672728 38 H 8.977537 10.066477 10.546208 10.052910 9.004666 39 H 11.041198 12.021463 12.331973 11.749561 10.791353 40 H 9.894613 10.590920 10.412868 9.552593 8.817906 41 H 7.491135 8.275760 8.192066 7.338494 6.480723 42 H 4.065609 5.019722 5.101870 4.180159 2.924759 43 H 4.458494 5.693372 6.158406 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527179 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728347 3.019095 2.507103 1.400906 27 C 7.220973 5.985515 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792918 29 C 6.471146 5.547508 4.970241 3.755727 2.420902 30 C 5.105199 4.163581 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853320 10.012240 11.356737 33 H 4.650645 5.280664 6.621968 7.226270 8.671571 34 H 3.871157 4.583464 6.218056 6.559881 7.927903 35 H 6.001884 7.050707 9.126773 8.863433 9.893444 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206449 4.843942 2.713279 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952549 6.189788 5.916055 4.624014 3.405215 41 H 4.474666 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896505 6.103101 5.912473 7.107352 43 H 2.774747 3.498372 5.227446 5.401913 6.716444 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495566 13.745697 13.962546 12.959637 11.630345 33 H 9.524527 10.875733 11.432052 10.739867 9.370670 34 H 8.925915 10.206868 10.590867 9.772332 8.428685 35 H 11.131340 12.154861 12.072786 10.946700 9.804981 36 H 6.253649 7.325370 7.313214 6.220981 4.921862 37 H 2.885788 4.219175 5.267754 5.307459 4.318576 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313225 9.463129 9.570169 8.548675 7.261381 43 H 7.728295 8.978089 9.333036 8.520567 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850743 4.163917 0.000000 34 H 11.976972 5.218755 3.846244 0.000000 35 H 13.277928 6.134399 7.332245 4.261879 0.000000 36 H 8.630447 6.780963 5.428345 4.509916 5.819178 37 H 6.599371 10.693902 7.232778 6.964334 10.051260 38 H 4.576851 12.497771 9.255575 8.835400 11.406637 39 H 2.671842 14.632204 11.594114 11.015902 13.117310 40 H 2.674210 13.300942 11.368321 10.294084 11.072105 41 H 4.594478 10.880503 8.940878 7.885340 8.953244 42 H 10.893346 4.585137 3.830339 4.538533 6.140802 43 H 10.707451 5.131678 2.760712 4.516368 7.241919 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609801 2.212517 0.000000 39 H 8.326935 4.660919 2.451282 0.000000 40 H 6.544392 6.333037 4.960388 4.305216 0.000000 41 H 4.111619 4.802823 4.302178 4.958979 2.478976 42 H 2.670458 7.078022 8.488025 10.397777 8.884609 43 H 3.317052 6.056943 7.692507 9.801877 9.050170 41 42 43 41 H 0.000000 42 H 6.518606 0.000000 43 H 6.679039 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167037 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959299777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000069 0.000039 -0.000023 Rot= 1.000000 -0.000001 0.000000 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2702 1748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000805 0.000000169 0.000000346 2 9 -0.000001469 -0.000001383 0.000000671 3 9 -0.000001282 -0.000000166 -0.000000635 4 8 -0.000000041 -0.000000042 -0.000000007 5 1 -0.000000131 -0.000000350 0.000000343 6 7 -0.000001038 0.000000026 -0.000000682 7 7 -0.000001332 0.000000065 -0.000000834 8 7 -0.000000811 0.000000130 -0.000000708 9 7 0.000000497 0.000000181 0.000000025 10 7 0.000002104 0.000000675 0.000000400 11 6 -0.000001516 -0.000000031 -0.000000791 12 6 -0.000000746 0.000000173 -0.000000444 13 6 -0.000000632 0.000000280 -0.000000576 14 6 -0.000000450 -0.000000126 -0.000000124 15 6 -0.000000842 -0.000000444 0.000000041 16 6 -0.000000941 -0.000000735 0.000000297 17 6 -0.000001361 -0.000000993 0.000000441 18 6 -0.000001725 -0.000001154 0.000000197 19 6 -0.000001710 -0.000000656 -0.000000122 20 6 -0.000001122 -0.000000393 -0.000000125 21 6 -0.000000178 0.000000096 -0.000000241 22 6 0.000000260 0.000000060 0.000000096 23 6 0.000001192 0.000000225 0.000000324 24 6 0.000000960 0.000000264 0.000000346 25 6 0.000001212 0.000000381 0.000000239 26 6 0.000001720 0.000000476 0.000000449 27 6 0.000001929 0.000000632 0.000000507 28 6 0.000001681 0.000000506 0.000000330 29 6 0.000001147 0.000000375 0.000000269 30 6 0.000000936 0.000000288 0.000000122 31 6 0.000001911 0.000000594 0.000000346 32 1 -0.000001842 -0.000000110 -0.000000929 33 1 -0.000000332 0.000000160 -0.000000374 34 1 -0.000000727 -0.000000768 0.000000443 35 1 -0.000002056 -0.000001313 0.000000356 36 1 -0.000000414 0.000000061 -0.000000276 37 1 0.000001555 0.000000257 0.000000554 38 1 0.000001920 0.000000440 0.000000583 39 1 0.000002343 0.000000604 0.000000629 40 1 0.000000949 0.000000409 0.000000055 41 1 0.000000546 0.000000280 -0.000000006 42 1 -0.000000760 0.000000365 -0.000000838 43 1 -0.000000210 0.000000488 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000829 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 0.000000028 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 97 DE= -5.00D-12 DEPred=-8.90D-12 R= 5.62D-01 Trust test= 5.62D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00259 0.00376 0.00450 0.00624 Eigenvalues --- 0.01158 0.01510 0.01547 0.01711 0.01799 Eigenvalues --- 0.01827 0.01838 0.01928 0.02072 0.02076 Eigenvalues --- 0.02079 0.02124 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02270 Eigenvalues --- 0.02394 0.02453 0.02467 0.02510 0.02526 Eigenvalues --- 0.02648 0.04245 0.04515 0.04982 0.05504 Eigenvalues --- 0.05660 0.06305 0.06614 0.07120 0.07424 Eigenvalues --- 0.07659 0.08441 0.09369 0.11697 0.12692 Eigenvalues --- 0.15085 0.15650 0.15825 0.15949 0.15981 Eigenvalues --- 0.16000 0.16008 0.16015 0.16058 0.16143 Eigenvalues --- 0.16221 0.16422 0.18849 0.21004 0.22047 Eigenvalues --- 0.22699 0.23009 0.23189 0.23688 0.23766 Eigenvalues --- 0.23842 0.24266 0.24705 0.24824 0.24989 Eigenvalues --- 0.25091 0.25376 0.25853 0.26011 0.26392 Eigenvalues --- 0.27717 0.28800 0.32221 0.33516 0.34339 Eigenvalues --- 0.34470 0.34844 0.35008 0.35243 0.35341 Eigenvalues --- 0.35368 0.35401 0.35451 0.35585 0.35843 Eigenvalues --- 0.35880 0.36067 0.36337 0.36994 0.40453 Eigenvalues --- 0.40571 0.41113 0.41353 0.42103 0.42503 Eigenvalues --- 0.43320 0.44487 0.44910 0.45770 0.46156 Eigenvalues --- 0.46654 0.46674 0.46918 0.47458 0.48948 Eigenvalues --- 0.49545 0.51056 0.51753 0.52452 0.52692 Eigenvalues --- 0.54178 0.54481 0.54977 0.55843 0.57321 Eigenvalues --- 0.60268 0.66362 1.26950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.74608068D-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= 7.87040470D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84287 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08195 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D18 3.10503 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03760 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33329 -0.00000 0.00000 -0.00000 -0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22989 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02806 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08992 -0.00000 0.00000 -0.00006 -0.00006 -3.08997 D80 0.05227 -0.00000 0.00000 -0.00006 -0.00006 0.05222 D81 0.06230 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-0.00000 -0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.624854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199674 5.353761 7.722904 2 9 0 -0.353518 7.414120 1.484374 3 9 0 2.963313 10.151450 4.811898 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733461 4.986841 6 7 0 5.151501 6.093402 1.618924 7 7 0 4.904630 8.153375 2.518820 8 7 0 4.749088 7.200253 3.462767 9 7 0 1.888314 7.724065 8.746886 10 7 0 -0.113416 9.155268 15.937387 11 6 0 5.144339 7.439321 1.434991 12 6 0 4.894511 5.982183 2.908585 13 6 0 4.423720 7.547763 4.821986 14 6 0 2.926507 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129284 16 6 0 1.196834 7.390923 3.244510 17 6 0 0.432056 8.102557 2.332734 18 6 0 0.409444 9.498746 2.320010 19 6 0 1.253623 10.187270 3.171575 20 6 0 2.052430 9.486099 4.033086 21 6 0 2.575587 7.839579 6.472955 22 6 0 2.212805 7.118831 7.595198 23 6 0 1.762085 5.501671 9.342433 24 6 0 1.641633 6.846400 9.726003 25 6 0 1.267530 7.319210 11.067517 26 6 0 1.062512 6.428581 12.129254 27 6 0 0.707192 6.896656 13.383995 28 6 0 0.552437 8.273065 13.593224 29 6 0 0.757187 9.172977 12.538525 30 6 0 1.111742 8.694497 11.288480 31 6 0 0.185243 8.759836 14.886358 32 1 0 5.327076 7.908255 0.477488 33 1 0 4.806013 5.068099 3.477524 34 1 0 1.175385 6.308208 3.204903 35 1 0 -0.315144 9.996482 1.675666 36 1 0 2.591969 8.917316 6.599777 37 1 0 1.604529 4.619034 9.947618 38 1 0 1.182105 5.359792 11.989200 39 1 0 0.550278 6.202918 14.202503 40 1 0 0.637016 10.238033 12.704103 41 1 0 1.271600 9.382210 10.465758 42 1 0 4.678252 8.595884 4.964099 43 1 0 5.011943 6.930222 5.505238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439286 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608120 4.195393 4.768616 7 N 6.499008 5.409686 3.608217 4.006297 4.649516 8 N 5.296962 5.476894 3.703878 2.859480 3.633449 9 N 2.600736 7.606968 4.746784 4.200824 4.255489 10 N 9.342355 14.559493 11.585989 11.711602 11.630332 11 C 7.249721 5.498137 4.849333 4.596632 5.171542 12 C 5.552902 5.623223 4.973421 3.036656 3.740197 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464174 2.521802 16 C 5.021128 2.345679 3.632860 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693299 22 C 1.769733 6.634408 4.184112 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361878 24 C 2.559647 8.498670 6.067835 4.892954 4.870499 25 C 3.989777 9.719744 7.073191 6.352115 6.306129 26 C 4.675928 10.783779 8.427129 7.294738 7.213428 27 C 6.054419 11.958004 9.442702 8.635253 8.546822 28 C 6.759911 12.173036 9.297975 9.128214 9.058860 29 C 6.313271 11.248178 8.094762 8.402070 8.362709 30 C 5.005742 9.995341 6.891817 7.019255 6.996070 31 C 8.183787 13.480148 10.542723 10.552814 10.476170 32 H 8.294705 5.790263 5.422768 5.614061 6.127054 33 H 4.989774 6.008097 5.569251 2.732522 3.433366 34 H 4.729954 2.553587 4.533170 2.448137 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125401 7.670042 5.196106 5.087973 38 H 4.385974 10.813407 8.811717 7.136281 7.039040 39 H 6.739940 12.807602 10.468864 9.416921 9.311161 40 H 7.149152 11.611975 8.228369 9.035948 9.010429 41 H 4.961147 9.337004 5.951449 6.592923 6.603459 42 H 4.926025 6.230872 2.320338 3.301608 4.063021 43 H 3.913071 6.722327 3.879938 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933346 6.031610 0.000000 10 N 15.559973 14.361147 13.530786 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112879 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484687 3.304368 2.948232 4.634287 12.046078 16 C 4.468275 3.854311 3.564057 5.555652 12.881724 17 C 5.178744 4.476732 4.552790 6.588269 13.656219 18 C 5.880051 4.696408 5.041972 6.829443 13.631740 19 C 5.862076 4.229973 4.607096 6.128157 12.880209 20 C 5.190647 3.493451 3.580827 5.035039 12.104244 21 C 5.765941 4.599793 3.767502 2.378330 9.926594 22 C 6.738196 5.838306 4.849365 1.340891 8.896657 23 C 8.455227 7.966732 6.810127 2.304266 7.769151 24 C 8.866280 8.018655 7.000687 1.337840 6.855097 25 C 10.289011 9.327623 8.364664 2.436105 5.384585 26 C 11.282695 10.492723 9.449567 3.714921 4.829027 27 C 12.602142 11.715369 10.717269 4.856175 3.506357 28 C 13.011002 11.899510 11.017666 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582803 14.005496 34 H 4.286137 4.216944 3.692369 5.764243 13.110413 35 H 6.717252 5.599464 6.054674 7.747339 14.287933 36 H 6.271729 4.752496 4.176397 2.555202 9.724541 37 H 9.171799 8.863931 7.655340 3.341183 7.707535 38 H 11.128203 10.552222 9.423944 4.074447 5.627806 39 H 13.398870 12.620346 11.574395 5.819621 3.488078 40 H 12.666481 11.238253 10.561228 4.852355 3.491369 41 H 10.204722 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780513 11.986912 43 H 3.977836 3.228980 2.076943 4.571163 11.834267 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342753 3.971173 3.595251 2.565387 1.398191 17 C 4.842668 4.974042 4.736830 3.835185 2.397678 18 C 5.238676 5.729613 5.116702 4.363480 2.799917 19 C 5.069972 5.568481 4.443014 3.861284 2.425902 20 C 4.527615 4.649662 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815995 7.171986 5.630740 4.725180 5.827946 24 C 9.020055 7.602979 5.681664 4.787967 5.746610 25 C 10.384105 9.028334 7.001459 6.157608 7.021811 26 C 11.491309 9.995211 8.120742 7.290045 8.227430 27 C 12.757800 11.318309 9.356523 8.550090 9.423753 28 C 13.023185 11.758540 9.614963 8.834607 9.578702 29 C 12.064043 10.956020 8.696538 7.932781 8.571659 30 C 10.720474 9.585856 7.355253 6.559550 7.241483 31 C 14.397072 13.166610 10.987511 10.229284 10.932681 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846481 3.367529 4.164736 34 H 4.490501 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691427 6.192931 5.447907 3.884714 36 H 5.947611 5.248009 2.896813 2.194298 2.666086 37 H 9.641011 7.888608 6.541972 5.670634 6.789905 38 H 11.463641 9.829898 8.164817 7.335740 8.364062 39 H 13.625104 12.102631 10.237493 9.437018 10.354067 40 H 12.455587 11.497422 9.149014 8.428142 8.946259 41 H 10.016371 9.044144 6.719615 5.949648 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261262 2.989596 22 C 4.476015 5.642012 6.061659 5.468435 4.279990 23 C 6.408856 7.594041 8.192720 7.764847 6.644481 24 C 6.519517 7.596146 7.962535 7.366987 6.288567 25 C 7.823655 8.809544 9.055692 8.400705 7.402343 26 C 8.937719 9.958487 10.299208 9.716186 8.710700 27 C 10.163326 11.120264 11.369754 10.743382 9.795631 28 C 10.406215 11.262424 11.340551 10.619163 9.752829 29 C 9.473528 10.266922 10.229619 9.434776 8.609192 30 C 8.149356 9.000986 9.031805 8.254250 7.358823 31 C 11.765622 12.573241 12.590050 11.849689 11.036637 32 H 4.998295 5.238408 5.487045 5.389345 5.084799 33 H 4.298369 5.445179 6.348251 6.238508 5.235417 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265069 8.455535 9.133467 8.777422 7.672719 38 H 8.977489 10.066412 10.546145 10.052868 9.004645 39 H 11.041151 12.021399 12.331909 11.749516 10.791329 40 H 9.894611 10.590919 10.412863 9.552585 8.817899 41 H 7.491144 8.275773 8.192076 7.338498 6.480722 42 H 4.065611 5.019725 5.101871 4.180160 2.924758 43 H 4.458497 5.693374 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019096 2.507104 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809204 9.853327 10.012245 11.356742 33 H 4.650645 5.280669 6.621981 7.226281 8.671583 34 H 3.871153 4.583453 6.218037 6.559862 7.927882 35 H 6.001878 7.050691 9.126747 8.863403 9.893406 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206456 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103113 5.912485 7.107365 43 H 2.774749 3.498383 5.227466 5.401933 6.716464 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495583 13.745711 13.962550 12.959630 11.630338 33 H 9.524555 10.875758 11.432064 10.739867 9.370668 34 H 8.925877 10.206831 10.590843 9.772323 8.428680 35 H 11.131278 12.154796 12.072740 10.946678 9.804966 36 H 6.253652 7.325372 7.313211 6.220974 4.921855 37 H 2.885790 4.219178 5.267759 5.307465 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313256 9.463158 9.570181 8.548668 7.261371 43 H 7.728340 8.978130 9.333057 8.520565 7.195146 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976947 5.218762 3.846252 0.000000 35 H 13.277878 6.134410 7.332251 4.261878 0.000000 36 H 8.630444 6.780961 5.428344 4.509914 5.819173 37 H 6.599377 10.693909 7.232791 6.964315 10.051232 38 H 4.576851 12.497798 9.255615 8.835350 11.406560 39 H 2.671842 14.632225 11.594148 11.015855 13.117230 40 H 2.674210 13.300926 11.368311 10.294084 11.072099 41 H 4.594478 10.880485 8.940863 7.885351 8.953256 42 H 10.893357 4.585137 3.830339 4.538537 6.140804 43 H 10.707471 5.131678 2.760712 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212515 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670456 7.078034 8.488073 10.397816 8.884588 43 H 3.317051 6.056963 7.692573 9.801931 9.050152 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962419830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000056 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3379. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2656 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3204 1143. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 0.000000126 0.000000311 2 9 -0.000001445 -0.000001358 0.000000716 3 9 -0.000001183 -0.000000074 -0.000000566 4 8 -0.000000069 -0.000000131 0.000000089 5 1 -0.000000093 -0.000000358 0.000000372 6 7 -0.000001094 0.000000012 -0.000000643 7 7 -0.000001384 0.000000022 -0.000000830 8 7 -0.000000832 0.000000168 -0.000000644 9 7 0.000000471 0.000000192 0.000000036 10 7 0.000002103 0.000000675 0.000000406 11 6 -0.000001436 0.000000005 -0.000000810 12 6 -0.000000712 0.000000157 -0.000000502 13 6 -0.000000555 0.000000241 -0.000000614 14 6 -0.000000449 0.000000045 -0.000000228 15 6 -0.000000862 -0.000000517 -0.000000005 16 6 -0.000000962 -0.000000708 0.000000286 17 6 -0.000001386 -0.000001036 0.000000415 18 6 -0.000001735 -0.000001109 0.000000197 19 6 -0.000001688 -0.000000672 -0.000000127 20 6 -0.000001276 -0.000000443 -0.000000216 21 6 -0.000000180 0.000000005 -0.000000142 22 6 0.000000335 0.000000118 0.000000078 23 6 0.000001196 0.000000224 0.000000378 24 6 0.000000917 0.000000245 0.000000244 25 6 0.000001223 0.000000360 0.000000275 26 6 0.000001723 0.000000430 0.000000481 27 6 0.000001948 0.000000601 0.000000514 28 6 0.000001663 0.000000513 0.000000376 29 6 0.000001144 0.000000394 0.000000212 30 6 0.000000934 0.000000360 0.000000130 31 6 0.000001914 0.000000593 0.000000332 32 1 -0.000001844 -0.000000108 -0.000000921 33 1 -0.000000324 0.000000171 -0.000000378 34 1 -0.000000706 -0.000000744 0.000000447 35 1 -0.000002028 -0.000001326 0.000000356 36 1 -0.000000416 0.000000066 -0.000000300 37 1 0.000001575 0.000000286 0.000000577 38 1 0.000001963 0.000000437 0.000000553 39 1 0.000002351 0.000000602 0.000000622 40 1 0.000000940 0.000000420 0.000000047 41 1 0.000000535 0.000000267 -0.000000010 42 1 -0.000000777 0.000000349 -0.000000824 43 1 -0.000000221 0.000000503 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000015 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 98 DE= -3.14D-11 DEPred=-6.62D-12 R= 4.74D+00 Trust test= 4.74D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00256 0.00385 0.00450 0.00639 Eigenvalues --- 0.01163 0.01514 0.01543 0.01712 0.01799 Eigenvalues --- 0.01810 0.01841 0.01945 0.02073 0.02075 Eigenvalues --- 0.02083 0.02122 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02273 Eigenvalues --- 0.02388 0.02452 0.02465 0.02511 0.02530 Eigenvalues --- 0.02659 0.04248 0.04531 0.04977 0.05507 Eigenvalues --- 0.05665 0.06343 0.06619 0.07102 0.07424 Eigenvalues --- 0.07661 0.08441 0.09373 0.11654 0.12691 Eigenvalues --- 0.15056 0.15664 0.15817 0.15946 0.15983 Eigenvalues --- 0.16000 0.16008 0.16012 0.16060 0.16148 Eigenvalues --- 0.16220 0.16428 0.18821 0.21061 0.22047 Eigenvalues --- 0.22696 0.23005 0.23177 0.23686 0.23795 Eigenvalues --- 0.23842 0.24269 0.24688 0.24823 0.24996 Eigenvalues --- 0.25093 0.25368 0.25851 0.26030 0.26397 Eigenvalues --- 0.27693 0.28799 0.32195 0.33490 0.34349 Eigenvalues --- 0.34477 0.34846 0.35009 0.35241 0.35343 Eigenvalues --- 0.35368 0.35401 0.35451 0.35584 0.35844 Eigenvalues --- 0.35880 0.36065 0.36400 0.37002 0.40429 Eigenvalues --- 0.40628 0.41050 0.41440 0.42078 0.42501 Eigenvalues --- 0.43298 0.44471 0.44915 0.45764 0.46197 Eigenvalues --- 0.46662 0.46693 0.46931 0.47462 0.48979 Eigenvalues --- 0.49551 0.51029 0.51774 0.52451 0.52718 Eigenvalues --- 0.54165 0.54468 0.54997 0.55828 0.57290 Eigenvalues --- 0.60239 0.66318 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.38633960D-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= 7.50744022D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33329 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17861 D44 1.02084 0.00000 0.00000 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D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08997 0.00000 0.00000 0.00004 0.00004 -3.08993 D80 0.05222 0.00000 0.00000 0.00004 0.00004 0.05226 D81 0.06224 0.00000 0.00000 0.00004 0.00004 0.06228 D82 -3.07876 0.00000 0.00000 0.00004 0.00004 -3.07872 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.235299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199653 5.353762 7.722900 2 9 0 -0.353502 7.414139 1.484348 3 9 0 2.963315 10.151451 4.811901 4 8 0 2.740249 5.924221 5.048013 5 1 0 1.794803 5.733468 4.986837 6 7 0 5.151502 6.093391 1.618935 7 7 0 4.904637 8.153365 2.518830 8 7 0 4.749084 7.200243 3.462776 9 7 0 1.888304 7.724067 8.746886 10 7 0 -0.113396 9.155261 15.937398 11 6 0 5.144348 7.439310 1.435002 12 6 0 4.894505 5.982173 2.908594 13 6 0 4.423711 7.547754 4.821993 14 6 0 2.926494 7.315734 5.137598 15 6 0 2.019883 8.094278 4.129277 16 6 0 1.196836 7.390933 3.244496 17 6 0 0.432069 8.102572 2.332715 18 6 0 0.409464 9.498761 2.319991 19 6 0 1.253639 10.187280 3.171564 20 6 0 2.052436 9.486105 4.033081 21 6 0 2.575573 7.839580 6.472953 22 6 0 2.212789 7.118833 7.595196 23 6 0 1.762071 5.501673 9.342431 24 6 0 1.641625 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067519 26 6 0 1.062562 6.428583 12.129267 27 6 0 0.707248 6.896656 13.384011 28 6 0 0.552447 8.273062 13.593231 29 6 0 0.757146 9.172972 12.538520 30 6 0 1.111696 8.694493 11.288473 31 6 0 0.185258 8.759830 14.886366 32 1 0 5.327094 7.908243 0.477501 33 1 0 4.805998 5.068089 3.477533 34 1 0 1.175384 6.308218 3.204887 35 1 0 -0.315116 9.996501 1.675641 36 1 0 2.591957 8.917317 6.599775 37 1 0 1.604512 4.619036 9.947616 38 1 0 1.182195 5.359797 11.989220 39 1 0 0.550375 6.202919 14.202528 40 1 0 0.636940 10.238025 12.704091 41 1 0 1.271515 9.382205 10.465742 42 1 0 4.678249 8.595874 4.964108 43 1 0 5.011926 6.930210 5.505248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048637 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791795 4.439290 4.573248 0.966435 0.000000 6 N 6.820473 5.662823 5.608124 4.195395 4.768620 7 N 6.499004 5.409679 3.608220 4.006298 4.649519 8 N 5.296956 5.476890 3.703881 2.859481 3.633452 9 N 2.600736 7.606984 4.746783 4.200823 4.255490 10 N 9.342353 14.559527 11.585993 11.711601 11.630334 11 C 7.249717 5.498129 4.849336 4.596633 5.171546 12 C 5.552897 5.623218 4.973424 3.036658 3.740201 13 C 4.263249 5.829193 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522927 3.618176 2.363896 2.464173 2.521804 16 C 5.021136 2.345679 3.632859 2.790348 2.478005 17 C 6.303523 1.345655 4.092857 4.176811 3.809732 18 C 7.041109 2.371933 3.627365 5.064781 4.817537 19 C 6.706153 3.622142 2.369595 4.889248 4.839888 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800574 2.873010 2.392943 2.693297 22 C 1.769734 6.634419 4.184112 2.862421 2.982865 23 C 1.684113 8.359584 6.602206 4.424636 4.361880 24 C 2.559647 8.498691 6.067834 4.892952 4.870501 25 C 3.989777 9.719769 7.073191 6.352114 6.306131 26 C 4.675927 10.783825 8.427126 7.294736 7.213437 27 C 6.054418 11.958050 9.442701 8.635252 8.546830 28 C 6.759910 12.173066 9.297977 9.128213 9.058863 29 C 6.313271 11.248189 8.094767 8.402070 8.362705 30 C 5.005741 9.995348 6.891821 7.019254 6.996065 31 C 8.183785 13.480180 10.542725 10.552813 10.476172 32 H 8.294701 5.790254 5.422772 5.614062 6.127058 33 H 4.989768 6.008093 5.569254 2.732525 3.433370 34 H 4.729963 2.553587 4.533170 2.448136 1.972147 35 H 8.027978 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125422 7.670041 5.196106 5.087976 38 H 4.385972 10.813465 8.811711 7.136278 7.039055 39 H 6.739938 12.807660 10.468862 9.416919 9.311173 40 H 7.149151 11.611974 8.228377 9.035947 9.010421 41 H 4.961147 9.336991 5.951457 6.592922 6.603447 42 H 4.926018 6.230871 2.320341 3.301608 4.063022 43 H 3.913061 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559967 14.361142 13.530779 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521206 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675913 12.112871 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304366 2.948231 4.634294 12.046090 16 C 4.468271 3.854306 3.564053 5.555664 12.881744 17 C 5.178739 4.476727 4.552786 6.588283 13.656247 18 C 5.880048 4.696404 5.041969 6.829457 13.631769 19 C 5.862075 4.229971 4.607096 6.128167 12.880231 20 C 5.190648 3.493451 3.580827 5.035045 12.104257 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849362 1.340891 8.896657 23 C 8.455221 7.966725 6.810119 2.304266 7.769149 24 C 8.866274 8.018649 7.000680 1.337840 6.855097 25 C 10.289005 9.327617 8.364657 2.436105 5.384585 26 C 11.282680 10.492708 9.449549 3.714920 4.829027 27 C 12.602128 11.715355 10.717252 4.856174 3.506357 28 C 13.010996 11.899505 11.017659 5.056972 2.591668 29 C 12.166821 10.891991 10.109221 4.213708 3.508636 30 C 10.797487 9.570050 8.758133 2.829225 4.829665 31 C 14.415208 13.251275 12.399969 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436617 33 H 2.150582 3.232300 2.132965 6.582799 14.005486 34 H 4.286131 4.216938 3.692364 5.764254 13.110432 35 H 6.717247 5.599459 6.054671 7.747355 14.287969 36 H 6.271730 4.752497 4.176398 2.555202 9.724544 37 H 9.171793 8.863925 7.655332 3.341183 7.707531 38 H 11.128180 10.552198 9.423916 4.074444 5.627806 39 H 13.398850 12.620326 11.574372 5.819620 3.488078 40 H 12.666489 11.238264 10.561238 4.852357 3.491368 41 H 10.204734 8.824003 8.117633 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780507 11.986903 43 H 3.977836 3.228980 2.076943 4.571153 11.834252 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342748 3.971169 3.595249 2.565386 1.398191 17 C 4.842663 4.974039 4.736828 3.835185 2.397678 18 C 5.238671 5.729611 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517955 3.572506 2.566697 3.605731 23 C 8.815989 7.171979 5.630731 4.725179 5.827953 24 C 9.020050 7.602972 5.681656 4.787966 5.746618 25 C 10.384100 9.028326 7.001451 6.157608 7.021820 26 C 11.491295 9.995193 8.120722 7.290043 8.227445 27 C 12.757788 11.318293 9.356504 8.550088 9.423768 28 C 13.023180 11.758533 9.614955 8.834608 9.578713 29 C 12.064048 10.956022 8.696541 7.932783 8.571666 30 C 10.720478 9.585859 7.355258 6.559553 7.241488 31 C 14.397068 13.166602 10.987503 10.229285 10.932693 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164736 34 H 4.490495 3.745124 3.834464 2.795862 2.181211 35 H 6.033480 6.691424 6.192930 5.447907 3.884714 36 H 5.947612 5.248011 2.896815 2.194298 2.666088 37 H 9.641005 7.888601 6.541963 5.670634 6.789912 38 H 11.463619 9.829871 8.164786 7.335734 8.364079 39 H 13.625086 12.102609 10.237468 9.437015 10.354085 40 H 12.455597 11.497430 9.149025 8.428147 8.946263 41 H 10.016384 9.044156 6.719632 5.949653 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539087 4.669619 4.969105 4.261264 2.989597 22 C 4.476024 5.642022 6.061668 5.468441 4.279994 23 C 6.408869 7.594057 8.192736 7.764857 6.644487 24 C 6.519531 7.596163 7.962553 7.366999 6.288574 25 C 7.823671 8.809565 9.055714 8.400721 7.402353 26 C 8.937746 9.958524 10.299244 9.716211 8.710713 27 C 10.163354 11.120301 11.369791 10.743408 9.795645 28 C 10.406234 11.262450 11.340578 10.619182 9.752841 29 C 9.473536 10.266932 10.229631 9.434786 8.609200 30 C 8.149361 9.000993 9.031813 8.254258 7.358828 31 C 11.765641 12.573268 12.590078 11.849711 11.036649 32 H 4.998290 5.238402 5.487040 5.389343 5.084799 33 H 4.298367 5.445177 6.348250 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851467 4.839205 3.893139 2.683751 37 H 7.265083 8.455552 9.133483 8.777433 7.672726 38 H 8.977524 10.066459 10.546190 10.052898 9.004659 39 H 11.041185 12.021445 12.331955 11.749548 10.791346 40 H 9.894613 10.590920 10.412866 9.552590 8.817904 41 H 7.491137 8.275763 8.192068 7.338494 6.480722 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693372 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414802 6.329724 5.216616 4.263463 2.792919 29 C 6.471145 5.547507 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853322 10.012241 11.356738 33 H 4.650646 5.280666 6.621972 7.226274 8.671574 34 H 3.871156 4.583461 6.218051 6.559876 7.927898 35 H 6.001882 7.050702 9.126765 8.863424 9.893432 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206451 4.843943 2.713279 2.746493 2.167053 39 H 8.156373 6.874544 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916055 4.624014 3.405215 41 H 4.474664 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896506 6.103104 5.912476 7.107355 43 H 2.774748 3.498375 5.227451 5.401919 6.716449 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495571 13.745700 13.962547 12.959635 11.630343 33 H 9.524535 10.875740 11.432055 10.739868 9.370670 34 H 8.925905 10.206858 10.590861 9.772330 8.428684 35 H 11.131322 12.154842 12.072773 10.946693 9.804976 36 H 6.253649 7.325371 7.313213 6.220979 4.921860 37 H 2.885788 4.219176 5.267755 5.307461 4.318578 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313233 9.463136 9.570172 8.548672 7.261378 43 H 7.728307 8.978100 9.333042 8.520566 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850746 4.163917 0.000000 34 H 11.976965 5.218756 3.846247 0.000000 35 H 13.277913 6.134403 7.332249 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509916 5.819176 37 H 6.599372 10.693904 7.232782 6.964329 10.051252 38 H 4.576851 12.497778 9.255586 8.835386 11.406615 39 H 2.671842 14.632209 11.594123 11.015890 13.117287 40 H 2.674210 13.300937 11.368318 10.294084 11.072102 41 H 4.594478 10.880498 8.940875 7.885344 8.953247 42 H 10.893349 4.585137 3.830339 4.538534 6.140803 43 H 10.707456 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544389 6.333039 4.960388 4.305216 0.000000 41 H 4.111616 4.802824 4.302178 4.958979 2.478976 42 H 2.670458 7.078025 8.488038 10.397787 8.884603 43 H 3.317052 6.056949 7.692525 9.801891 9.050165 41 42 43 41 H 0.000000 42 H 6.518598 0.000000 43 H 6.679031 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167034 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960303184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000041 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2992 860. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000799 0.000000138 0.000000296 2 9 -0.000001453 -0.000001367 0.000000704 3 9 -0.000001241 -0.000000126 -0.000000598 4 8 -0.000000079 -0.000000087 0.000000022 5 1 -0.000000101 -0.000000350 0.000000347 6 7 -0.000001065 0.000000020 -0.000000646 7 7 -0.000001337 0.000000071 -0.000000826 8 7 -0.000000836 0.000000166 -0.000000694 9 7 0.000000482 0.000000192 0.000000048 10 7 0.000002100 0.000000676 0.000000397 11 6 -0.000001495 -0.000000027 -0.000000788 12 6 -0.000000725 0.000000130 -0.000000489 13 6 -0.000000597 0.000000278 -0.000000614 14 6 -0.000000412 -0.000000100 -0.000000135 15 6 -0.000000870 -0.000000410 0.000000008 16 6 -0.000000964 -0.000000759 0.000000285 17 6 -0.000001374 -0.000001012 0.000000409 18 6 -0.000001708 -0.000001061 0.000000239 19 6 -0.000001698 -0.000000788 -0.000000123 20 6 -0.000001203 -0.000000363 -0.000000204 21 6 -0.000000176 0.000000075 -0.000000218 22 6 0.000000273 0.000000069 0.000000093 23 6 0.000001192 0.000000233 0.000000378 24 6 0.000000969 0.000000261 0.000000301 25 6 0.000001202 0.000000369 0.000000264 26 6 0.000001714 0.000000452 0.000000443 27 6 0.000001942 0.000000513 0.000000482 28 6 0.000001680 0.000000508 0.000000324 29 6 0.000001173 0.000000437 0.000000164 30 6 0.000000946 0.000000305 0.000000115 31 6 0.000001883 0.000000637 0.000000464 32 1 -0.000001846 -0.000000107 -0.000000918 33 1 -0.000000328 0.000000166 -0.000000376 34 1 -0.000000712 -0.000000762 0.000000449 35 1 -0.000002038 -0.000001326 0.000000360 36 1 -0.000000413 0.000000071 -0.000000287 37 1 0.000001553 0.000000267 0.000000555 38 1 0.000001926 0.000000459 0.000000584 39 1 0.000002337 0.000000600 0.000000643 40 1 0.000000948 0.000000427 0.000000063 41 1 0.000000545 0.000000272 0.000000002 42 1 -0.000000773 0.000000359 -0.000000834 43 1 -0.000000219 0.000000496 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000019 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 99 DE= 2.73D-12 DEPred=-3.24D-12 R=-8.43D-01 Trust test=-8.43D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00261 0.00372 0.00450 0.00626 Eigenvalues --- 0.01161 0.01512 0.01547 0.01712 0.01799 Eigenvalues --- 0.01821 0.01839 0.01928 0.02072 0.02075 Eigenvalues --- 0.02080 0.02125 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02199 0.02211 0.02217 0.02273 Eigenvalues --- 0.02401 0.02454 0.02467 0.02512 0.02526 Eigenvalues --- 0.02649 0.04247 0.04511 0.04978 0.05504 Eigenvalues --- 0.05660 0.06304 0.06613 0.07124 0.07422 Eigenvalues --- 0.07656 0.08442 0.09361 0.11678 0.12694 Eigenvalues --- 0.15084 0.15643 0.15815 0.15950 0.15981 Eigenvalues --- 0.16001 0.16008 0.16012 0.16059 0.16143 Eigenvalues --- 0.16218 0.16425 0.18825 0.21005 0.22048 Eigenvalues --- 0.22698 0.23012 0.23189 0.23684 0.23758 Eigenvalues --- 0.23841 0.24260 0.24698 0.24816 0.24990 Eigenvalues --- 0.25083 0.25379 0.25853 0.26008 0.26397 Eigenvalues --- 0.27707 0.28802 0.32210 0.33504 0.34333 Eigenvalues --- 0.34466 0.34839 0.35009 0.35240 0.35343 Eigenvalues --- 0.35368 0.35400 0.35451 0.35584 0.35844 Eigenvalues --- 0.35879 0.36068 0.36301 0.36996 0.40433 Eigenvalues --- 0.40582 0.41048 0.41437 0.42084 0.42502 Eigenvalues --- 0.43298 0.44467 0.44900 0.45763 0.46145 Eigenvalues --- 0.46660 0.46690 0.46920 0.47458 0.48951 Eigenvalues --- 0.49540 0.51033 0.51775 0.52444 0.52641 Eigenvalues --- 0.54174 0.54464 0.54981 0.55831 0.57313 Eigenvalues --- 0.60255 0.66322 1.26943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.29420114D-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= 8.17065625D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 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-3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08993 -0.00000 0.00000 -0.00007 -0.00007 -3.09000 D80 0.05226 -0.00000 0.00000 -0.00006 -0.00006 0.05219 D81 0.06228 -0.00000 0.00000 -0.00007 -0.00007 0.06221 D82 -3.07872 -0.00000 0.00000 -0.00007 -0.00007 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.564958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199684 5.353760 7.722906 2 9 0 -0.353526 7.414107 1.484386 3 9 0 2.963310 10.151450 4.811896 4 8 0 2.740280 5.924218 5.048017 5 1 0 1.794835 5.733456 4.986843 6 7 0 5.151500 6.093410 1.618918 7 7 0 4.904628 8.153382 2.518816 8 7 0 4.749090 7.200259 3.462763 9 7 0 1.888319 7.724064 8.746887 10 7 0 -0.113425 9.155272 15.937383 11 6 0 5.144335 7.439330 1.434986 12 6 0 4.894514 5.982190 2.908579 13 6 0 4.423724 7.547767 4.821983 14 6 0 2.926513 7.315733 5.137600 15 6 0 2.019884 8.094268 4.129287 16 6 0 1.196832 7.390916 3.244517 17 6 0 0.432050 8.102547 2.332743 18 6 0 0.409435 9.498737 2.320017 19 6 0 1.253615 10.187263 3.171578 20 6 0 2.052427 9.486095 4.033088 21 6 0 2.575594 7.839578 6.472956 22 6 0 2.212812 7.118830 7.595199 23 6 0 1.762091 5.501671 9.342434 24 6 0 1.641637 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062484 6.428580 12.129247 27 6 0 0.707161 6.896656 13.383987 28 6 0 0.552433 8.273067 13.593222 29 6 0 0.757212 9.172980 12.538529 30 6 0 1.111769 8.694499 11.288485 31 6 0 0.185236 8.759839 14.886354 32 1 0 5.327070 7.908265 0.477484 33 1 0 4.806019 5.068105 3.477518 34 1 0 1.175386 6.308201 3.204911 35 1 0 -0.315157 9.996470 1.675676 36 1 0 2.591974 8.917315 6.599777 37 1 0 1.604538 4.619033 9.947619 38 1 0 1.182053 5.359789 11.989188 39 1 0 0.550225 6.202917 14.202490 40 1 0 0.637062 10.238038 12.704111 41 1 0 1.271649 9.382213 10.465768 42 1 0 4.678253 8.595890 4.964095 43 1 0 5.011951 6.930229 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048619 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820482 5.662831 5.608117 4.195394 4.768615 7 N 6.499012 5.409691 3.608214 4.006299 4.649517 8 N 5.296966 5.476896 3.703876 2.859480 3.633449 9 N 2.600736 7.606961 4.746784 4.200824 4.255489 10 N 9.342355 14.559478 11.585988 11.711602 11.630331 11 C 7.249725 5.498141 4.849329 4.596634 5.171542 12 C 5.552907 5.623223 4.973418 3.036656 3.740195 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.477999 17 C 6.303508 1.345655 4.092857 4.176812 3.809728 18 C 7.041096 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693300 22 C 1.769733 6.634403 4.184113 2.862422 2.982865 23 C 1.684113 8.359555 6.602207 4.424638 4.361877 24 C 2.559647 8.498660 6.067835 4.892954 4.870499 25 C 3.989778 9.719733 7.073191 6.352115 6.306128 26 C 4.675929 10.783757 8.427130 7.294738 7.213423 27 C 6.054419 11.957981 9.442702 8.635254 8.546818 28 C 6.759911 12.173022 9.297974 9.128214 9.058860 29 C 6.313272 11.248175 8.094759 8.402071 8.362712 30 C 5.005742 9.995341 6.891815 7.019255 6.996073 31 C 8.183787 13.480134 10.542721 10.552814 10.476169 32 H 8.294708 5.790269 5.422764 5.614063 6.127054 33 H 4.989779 6.008094 5.569249 2.732521 3.433362 34 H 4.729950 2.553587 4.533171 2.448137 1.972139 35 H 8.027962 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657040 37 H 2.417307 9.125391 7.670042 5.196107 5.087971 38 H 4.385975 10.813376 8.811720 7.136281 7.039032 39 H 6.739940 12.807572 10.468865 9.416921 9.311154 40 H 7.149152 11.611980 8.228365 9.035948 9.010434 41 H 4.961147 9.337015 5.951446 6.592923 6.603466 42 H 4.926028 6.230874 2.320337 3.301608 4.063021 43 H 3.913077 6.722327 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933347 6.031612 0.000000 10 N 15.559976 14.361148 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793907 14.314245 13 C 3.592274 2.429529 1.440174 4.675921 12.112882 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484686 3.304369 2.948231 4.634284 12.046072 16 C 4.468276 3.854315 3.564058 5.555647 12.881715 17 C 5.178744 4.476736 4.552791 6.588263 13.656207 18 C 5.880049 4.696409 5.041971 6.829437 13.631728 19 C 5.862073 4.229972 4.607095 6.128153 12.880200 20 C 5.190644 3.493450 3.580825 5.035036 12.104239 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455232 7.966735 6.810132 2.304266 7.769151 24 C 8.866283 8.018657 7.000690 1.337840 6.855097 25 C 10.289014 9.327625 8.364668 2.436104 5.384586 26 C 11.282704 10.492731 9.449576 3.714922 4.829027 27 C 12.602151 11.715375 10.717278 4.856175 3.506357 28 C 13.011006 11.899512 11.017669 5.056971 2.591668 29 C 12.166817 10.891983 10.109216 4.213705 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415217 13.251281 12.399979 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582806 14.005502 34 H 4.286139 4.216949 3.692372 5.764238 13.110404 35 H 6.717249 5.599465 6.054674 7.747333 14.287918 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171805 8.863934 7.655344 3.341183 7.707537 38 H 11.128217 10.552235 9.423959 4.074448 5.627806 39 H 13.398881 12.620356 11.574407 5.819621 3.488078 40 H 12.666476 11.238245 10.561221 4.852354 3.491369 41 H 10.204716 8.823979 8.117610 2.466636 5.648761 42 H 4.204352 2.495285 2.051049 4.780515 11.986915 43 H 3.977836 3.228979 2.076944 4.571168 11.834274 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258818 1.547610 0.000000 15 C 4.177367 3.770212 2.560652 1.563582 0.000000 16 C 4.342756 3.971172 3.595252 2.565387 1.398191 17 C 4.842671 4.974041 4.736830 3.835185 2.397678 18 C 5.238676 5.729611 5.116702 4.363480 2.799917 19 C 5.069970 5.568478 4.443013 3.861284 2.425902 20 C 4.527613 4.649659 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572513 2.566697 3.605724 23 C 8.815999 7.171991 5.630745 4.725180 5.827943 24 C 9.020058 7.602983 5.681668 4.787967 5.746606 25 C 10.384107 9.028338 7.001463 6.157608 7.021807 26 C 11.491316 9.995221 8.120753 7.290046 8.227423 27 C 12.757807 11.318319 9.356533 8.550091 9.423746 28 C 13.023186 11.758545 9.614967 8.834607 9.578697 29 C 12.064040 10.956019 8.696535 7.932779 8.571658 30 C 10.720471 9.585854 7.355249 6.559549 7.241482 31 C 14.397073 13.166614 10.987514 10.229284 10.932676 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367528 4.164734 34 H 4.490506 3.745131 3.834469 2.795864 2.181212 35 H 6.033486 6.691425 6.192931 5.447907 3.884713 36 H 5.947610 5.248008 2.896813 2.194298 2.666086 37 H 9.641015 7.888614 6.541976 5.670634 6.789902 38 H 11.463654 9.829914 8.164834 7.335742 8.364053 39 H 13.625114 12.102644 10.237507 9.437020 10.354059 40 H 12.455580 11.497417 9.149007 8.428140 8.946259 41 H 10.016363 9.044137 6.719604 5.949646 6.509197 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476011 5.642008 6.061655 5.468433 4.279989 23 C 6.408850 7.594033 8.192713 7.764843 6.644478 24 C 6.519511 7.596138 7.962528 7.366982 6.288564 25 C 7.823647 8.809535 9.055683 8.400699 7.402340 26 C 8.937705 9.958469 10.299190 9.716175 8.710694 27 C 10.163313 11.120245 11.369736 10.743370 9.795624 28 C 10.406207 11.262413 11.340540 10.619155 9.752824 29 C 9.473526 10.266919 10.229617 9.434773 8.609190 30 C 8.149355 9.000986 9.031804 8.254250 7.358821 31 C 11.765613 12.573230 12.590038 11.849681 11.036632 32 H 4.998298 5.238411 5.487045 5.389343 5.084797 33 H 4.298367 5.445177 6.348248 6.238505 5.235414 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265063 8.455527 9.133460 8.777418 7.672717 38 H 8.977470 10.066388 10.546122 10.052854 9.004637 39 H 11.041133 12.021375 12.331886 11.749501 10.791321 40 H 9.894613 10.590922 10.412867 9.552586 8.817898 41 H 7.491150 8.275782 8.192084 7.338503 6.480724 42 H 4.065612 5.019726 5.101872 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853330 10.012248 11.356744 33 H 4.650645 5.280671 6.621987 7.226287 8.671588 34 H 3.871152 4.583449 6.218031 6.559856 7.927875 35 H 6.001876 7.050687 9.126739 8.863395 9.893396 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206459 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874546 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474656 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103118 5.912489 7.107368 43 H 2.774750 3.498387 5.227474 5.401940 6.716471 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495589 13.745717 13.962551 12.959627 11.630334 33 H 9.524566 10.875769 11.432070 10.739868 9.370668 34 H 8.925863 10.206817 10.590835 9.772322 8.428680 35 H 11.131257 12.154774 12.072727 10.946675 9.804966 36 H 6.253653 7.325373 7.313210 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313268 9.463168 9.570184 8.548663 7.261366 43 H 7.728357 8.978146 9.333064 8.520563 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850761 4.163917 0.000000 34 H 11.976938 5.218768 3.846251 0.000000 35 H 13.277864 6.134410 7.332248 4.261878 0.000000 36 H 8.630443 6.780959 5.428343 4.509913 5.819172 37 H 6.599378 10.693912 7.232797 6.964308 10.051224 38 H 4.576850 12.497809 9.255632 8.835331 11.406533 39 H 2.671842 14.632234 11.594162 11.015837 13.117203 40 H 2.674210 13.300919 11.368308 10.294087 11.072103 41 H 4.594478 10.880477 8.940857 7.885358 8.953267 42 H 10.893360 4.585137 3.830339 4.538538 6.140804 43 H 10.707478 5.131678 2.760713 4.516373 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609812 2.212513 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544378 6.333046 4.960388 4.305216 0.000000 41 H 4.111602 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078038 8.488091 10.397830 8.884578 43 H 3.317051 6.056970 7.692599 9.801952 9.050144 41 42 43 41 H 0.000000 42 H 6.518563 0.000000 43 H 6.678997 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963409604 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000064 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 2423 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3333 228. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000706 0.000000126 0.000000303 2 9 -0.000001441 -0.000001360 0.000000705 3 9 -0.000001192 -0.000000097 -0.000000585 4 8 -0.000000049 -0.000000154 0.000000073 5 1 -0.000000102 -0.000000347 0.000000379 6 7 -0.000001078 -0.000000015 -0.000000678 7 7 -0.000001403 -0.000000005 -0.000000845 8 7 -0.000000809 0.000000154 -0.000000654 9 7 0.000000476 0.000000168 0.000000013 10 7 0.000002112 0.000000672 0.000000399 11 6 -0.000001434 0.000000055 -0.000000804 12 6 -0.000000729 0.000000181 -0.000000454 13 6 -0.000000570 0.000000232 -0.000000576 14 6 -0.000000476 0.000000089 -0.000000240 15 6 -0.000000815 -0.000000574 0.000000064 16 6 -0.000000984 -0.000000685 0.000000249 17 6 -0.000001386 -0.000001016 0.000000420 18 6 -0.000001712 -0.000001134 0.000000195 19 6 -0.000001688 -0.000000692 -0.000000109 20 6 -0.000001282 -0.000000380 -0.000000221 21 6 -0.000000182 -0.000000021 -0.000000167 22 6 0.000000350 0.000000163 0.000000109 23 6 0.000001211 0.000000228 0.000000372 24 6 0.000000886 0.000000261 0.000000283 25 6 0.000001230 0.000000369 0.000000272 26 6 0.000001734 0.000000444 0.000000451 27 6 0.000001956 0.000000611 0.000000516 28 6 0.000001682 0.000000493 0.000000322 29 6 0.000001132 0.000000404 0.000000222 30 6 0.000000935 0.000000316 0.000000118 31 6 0.000001888 0.000000615 0.000000383 32 1 -0.000001839 -0.000000114 -0.000000936 33 1 -0.000000328 0.000000172 -0.000000374 34 1 -0.000000713 -0.000000754 0.000000454 35 1 -0.000002047 -0.000001327 0.000000357 36 1 -0.000000421 0.000000069 -0.000000298 37 1 0.000001575 0.000000278 0.000000582 38 1 0.000001971 0.000000434 0.000000549 39 1 0.000002352 0.000000603 0.000000634 40 1 0.000000936 0.000000416 0.000000054 41 1 0.000000531 0.000000272 -0.000000014 42 1 -0.000000760 0.000000354 -0.000000824 43 1 -0.000000221 0.000000497 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000024 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 100 DE= 3.18D-12 DEPred=-8.56D-12 R=-3.72D-01 Trust test=-3.72D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00255 0.00386 0.00450 0.00644 Eigenvalues --- 0.01164 0.01512 0.01540 0.01712 0.01797 Eigenvalues --- 0.01805 0.01841 0.01952 0.02074 0.02075 Eigenvalues --- 0.02085 0.02121 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02272 Eigenvalues --- 0.02388 0.02452 0.02465 0.02512 0.02532 Eigenvalues --- 0.02662 0.04246 0.04541 0.04974 0.05506 Eigenvalues --- 0.05668 0.06350 0.06621 0.07113 0.07422 Eigenvalues --- 0.07660 0.08441 0.09371 0.11622 0.12690 Eigenvalues --- 0.15054 0.15664 0.15813 0.15946 0.15985 Eigenvalues --- 0.16000 0.16009 0.16010 0.16062 0.16147 Eigenvalues --- 0.16221 0.16429 0.18816 0.21083 0.22047 Eigenvalues --- 0.22696 0.23007 0.23177 0.23680 0.23804 Eigenvalues --- 0.23844 0.24264 0.24674 0.24819 0.24995 Eigenvalues --- 0.25095 0.25371 0.25852 0.26034 0.26386 Eigenvalues --- 0.27686 0.28799 0.32178 0.33477 0.34343 Eigenvalues --- 0.34466 0.34846 0.35009 0.35241 0.35343 Eigenvalues --- 0.35369 0.35401 0.35451 0.35584 0.35845 Eigenvalues --- 0.35881 0.36065 0.36388 0.37002 0.40429 Eigenvalues --- 0.40637 0.41079 0.41424 0.42108 0.42502 Eigenvalues --- 0.43287 0.44482 0.44918 0.45760 0.46194 Eigenvalues --- 0.46658 0.46692 0.46939 0.47443 0.48986 Eigenvalues --- 0.49556 0.51006 0.51791 0.52441 0.52642 Eigenvalues --- 0.54162 0.54457 0.54996 0.55822 0.57286 Eigenvalues --- 0.60227 0.66310 1.26943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.64482786D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48104 0.51896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34431 0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 -0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00381 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 -0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-7.826548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199668 5.353761 7.722902 2 9 0 -0.353515 7.414124 1.484368 3 9 0 2.963314 10.151450 4.811899 4 8 0 2.740265 5.924219 5.048014 5 1 0 1.794819 5.733462 4.986840 6 7 0 5.151503 6.093399 1.618927 7 7 0 4.904631 8.153372 2.518822 8 7 0 4.749088 7.200251 3.462770 9 7 0 1.888311 7.724065 8.746886 10 7 0 -0.113411 9.155267 15.937390 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894511 5.982181 2.908587 13 6 0 4.423718 7.547760 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129282 16 6 0 1.196834 7.390925 3.244507 17 6 0 0.432059 8.102560 2.332730 18 6 0 0.409448 9.498750 2.320006 19 6 0 1.253626 10.187272 3.171573 20 6 0 2.052432 9.486101 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212800 7.118832 7.595197 23 6 0 1.762080 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062524 6.428582 12.129257 27 6 0 0.707205 6.896656 13.383999 28 6 0 0.552440 8.273065 13.593226 29 6 0 0.757178 9.172976 12.538524 30 6 0 1.111731 8.694496 11.288478 31 6 0 0.185247 8.759835 14.886360 32 1 0 5.327080 7.908252 0.477491 33 1 0 4.806012 5.068097 3.477527 34 1 0 1.175385 6.308210 3.204899 35 1 0 -0.315139 9.996486 1.675662 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604524 4.619035 9.947617 38 1 0 1.182126 5.359793 11.989204 39 1 0 0.550302 6.202918 14.202509 40 1 0 0.636998 10.238031 12.704100 41 1 0 1.271579 9.382209 10.465754 42 1 0 4.678252 8.595882 4.964102 43 1 0 5.011939 6.930219 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662829 5.608121 4.195394 4.768618 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559501 11.585990 11.711602 11.630332 11 C 7.249721 5.498135 4.849333 4.596632 5.171543 12 C 5.552902 5.623223 4.973422 3.036657 3.740199 13 C 4.263254 5.829196 2.985312 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498674 6.067835 4.892953 4.870500 25 C 3.989777 9.719750 7.073191 6.352115 6.306129 26 C 4.675928 10.783790 8.427128 7.294737 7.213430 27 C 6.054418 11.958015 9.442702 8.635253 8.546824 28 C 6.759911 12.173043 9.297976 9.128214 9.058861 29 C 6.313271 11.248180 8.094763 8.402070 8.362708 30 C 5.005742 9.995343 6.891818 7.019255 6.996068 31 C 8.183786 13.480155 10.542724 10.552814 10.476170 32 H 8.294704 5.790261 5.422768 5.614061 6.127055 33 H 4.989774 6.008098 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448137 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417307 9.125405 7.670042 5.196106 5.087973 38 H 4.385973 10.813420 8.811715 7.136280 7.039043 39 H 6.739939 12.807616 10.468863 9.416920 9.311164 40 H 7.149151 11.611975 8.228371 9.035948 9.010427 41 H 4.961147 9.337001 5.951452 6.592923 6.603456 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468275 3.854309 3.564057 5.555655 12.881728 17 C 5.178744 4.476731 4.552789 6.588272 13.656226 18 C 5.880052 4.696407 5.041972 6.829446 13.631746 19 C 5.862077 4.229972 4.607097 6.128159 12.880214 20 C 5.190648 3.493451 3.580827 5.035040 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492719 9.449562 3.714921 4.829027 27 C 12.602139 11.715365 10.717265 4.856175 3.506357 28 C 13.011001 11.899508 11.017664 5.056972 2.591668 29 C 12.166819 10.891987 10.109219 4.213707 3.508636 30 C 10.797485 9.570045 8.758130 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286136 4.216942 3.692369 5.764246 13.110418 35 H 6.717252 5.599463 6.054674 7.747342 14.287940 36 H 6.271729 4.752495 4.176397 2.555202 9.724542 37 H 9.171799 8.863929 7.655338 3.341183 7.707534 38 H 11.128197 10.552216 9.423937 4.074446 5.627806 39 H 13.398865 12.620340 11.574389 5.819620 3.488078 40 H 12.666483 11.238255 10.561230 4.852356 3.491369 41 H 10.204725 8.823991 8.117622 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977835 3.228980 2.076943 4.571160 11.834263 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971173 3.595251 2.565387 1.398191 17 C 4.842667 4.974043 4.736830 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021813 26 C 11.491305 9.995207 8.120737 7.290044 8.227433 27 C 12.757797 11.318306 9.356518 8.550089 9.423756 28 C 13.023183 11.758539 9.614961 8.834608 9.578705 29 C 12.064044 10.956021 8.696538 7.932781 8.571661 30 C 10.720475 9.585857 7.355254 6.559551 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834466 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463636 9.829892 8.164809 7.335738 8.364065 39 H 13.625100 12.102626 10.237487 9.437017 10.354071 40 H 12.455589 11.497424 9.149017 8.428144 8.946260 41 H 10.016374 9.044147 6.719619 5.949650 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061661 5.468436 4.279991 23 C 6.408859 7.594044 8.192723 7.764849 6.644482 24 C 6.519520 7.596150 7.962538 7.366989 6.288568 25 C 7.823658 8.809549 9.055696 8.400708 7.402345 26 C 8.937725 9.958496 10.299216 9.716191 8.710703 27 C 10.163333 11.120272 11.369762 10.743387 9.795634 28 C 10.406219 11.262430 11.340557 10.619167 9.752831 29 C 9.473529 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000987 9.031806 8.254251 7.358824 31 C 11.765627 12.573247 12.590056 11.849694 11.036640 32 H 4.998293 5.238406 5.487044 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265072 8.455538 9.133470 8.777424 7.672721 38 H 8.977497 10.066423 10.546155 10.052875 9.004648 39 H 11.041159 12.021409 12.331919 11.749523 10.791333 40 H 9.894612 10.590919 10.412864 9.552585 8.817900 41 H 7.491142 8.275770 8.192073 7.338496 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547506 4.970242 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583455 6.218040 6.559865 7.927886 35 H 6.001878 7.050693 9.126750 8.863407 9.893411 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774768 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103111 5.912483 7.107362 43 H 2.774749 3.498381 5.227463 5.401929 6.716460 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495580 13.745708 13.962549 12.959631 11.630339 33 H 9.524550 10.875754 11.432063 10.739868 9.370669 34 H 8.925883 10.206838 10.590847 9.772325 8.428681 35 H 11.131287 12.154805 12.072747 10.946680 9.804967 36 H 6.253651 7.325371 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313250 9.463152 9.570178 8.548669 7.261373 43 H 7.728332 8.978123 9.333053 8.520565 7.195147 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218760 3.846253 0.000000 35 H 13.277885 6.134408 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599375 10.693908 7.232790 6.964318 10.051236 38 H 4.576851 12.497793 9.255609 8.835359 11.406572 39 H 2.671842 14.632221 11.594142 11.015863 13.117243 40 H 2.674210 13.300929 11.368314 10.294085 11.072099 41 H 4.594478 10.880488 8.940867 7.885349 8.953253 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707467 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544384 6.333042 4.960388 4.305216 0.000000 41 H 4.111609 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078032 8.488064 10.397808 8.884591 43 H 3.317052 6.056960 7.692561 9.801921 9.050156 41 42 43 41 H 0.000000 42 H 6.518581 0.000000 43 H 6.679015 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961894630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000034 0.000019 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2451 2226. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000774 0.000000120 0.000000292 2 9 -0.000001454 -0.000001365 0.000000712 3 9 -0.000001212 -0.000000096 -0.000000578 4 8 -0.000000104 -0.000000117 0.000000071 5 1 -0.000000071 -0.000000353 0.000000356 6 7 -0.000001093 0.000000029 -0.000000604 7 7 -0.000001342 0.000000087 -0.000000844 8 7 -0.000000854 0.000000161 -0.000000641 9 7 0.000000468 0.000000190 0.000000070 10 7 0.000002097 0.000000679 0.000000409 11 6 -0.000001467 -0.000000043 -0.000000803 12 6 -0.000000699 0.000000106 -0.000000557 13 6 -0.000000567 0.000000276 -0.000000609 14 6 -0.000000426 -0.000000058 -0.000000173 15 6 -0.000000893 -0.000000396 -0.000000036 16 6 -0.000000953 -0.000000745 0.000000302 17 6 -0.000001384 -0.000001060 0.000000405 18 6 -0.000001726 -0.000001039 0.000000224 19 6 -0.000001657 -0.000000760 -0.000000098 20 6 -0.000001260 -0.000000417 -0.000000232 21 6 -0.000000177 0.000000047 -0.000000158 22 6 0.000000306 0.000000098 0.000000041 23 6 0.000001182 0.000000237 0.000000404 24 6 0.000000952 0.000000253 0.000000256 25 6 0.000001210 0.000000352 0.000000283 26 6 0.000001718 0.000000448 0.000000451 27 6 0.000001947 0.000000514 0.000000490 28 6 0.000001671 0.000000522 0.000000346 29 6 0.000001167 0.000000435 0.000000158 30 6 0.000000939 0.000000334 0.000000136 31 6 0.000001901 0.000000615 0.000000403 32 1 -0.000001849 -0.000000106 -0.000000907 33 1 -0.000000325 0.000000180 -0.000000379 34 1 -0.000000704 -0.000000750 0.000000446 35 1 -0.000002033 -0.000001327 0.000000350 36 1 -0.000000411 0.000000062 -0.000000299 37 1 0.000001564 0.000000280 0.000000560 38 1 0.000001941 0.000000457 0.000000576 39 1 0.000002341 0.000000603 0.000000637 40 1 0.000000945 0.000000423 0.000000060 41 1 0.000000541 0.000000269 0.000000002 42 1 -0.000000782 0.000000352 -0.000000830 43 1 -0.000000221 0.000000504 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000007 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 101 DE= 1.27D-11 DEPred=-7.83D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00078 0.00261 0.00375 0.00450 0.00625 Eigenvalues --- 0.01160 0.01513 0.01545 0.01712 0.01799 Eigenvalues --- 0.01821 0.01840 0.01928 0.02072 0.02075 Eigenvalues --- 0.02080 0.02126 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02199 0.02211 0.02217 0.02274 Eigenvalues --- 0.02401 0.02455 0.02467 0.02512 0.02527 Eigenvalues --- 0.02648 0.04246 0.04522 0.04976 0.05504 Eigenvalues --- 0.05663 0.06313 0.06615 0.07131 0.07420 Eigenvalues --- 0.07655 0.08442 0.09366 0.11678 0.12699 Eigenvalues --- 0.15110 0.15655 0.15815 0.15949 0.15982 Eigenvalues --- 0.16001 0.16009 0.16011 0.16061 0.16140 Eigenvalues --- 0.16227 0.16421 0.18846 0.21016 0.22048 Eigenvalues --- 0.22698 0.23014 0.23196 0.23675 0.23775 Eigenvalues --- 0.23839 0.24260 0.24688 0.24819 0.24989 Eigenvalues --- 0.25083 0.25386 0.25853 0.26014 0.26388 Eigenvalues --- 0.27703 0.28805 0.32216 0.33479 0.34338 Eigenvalues --- 0.34467 0.34840 0.35009 0.35241 0.35344 Eigenvalues --- 0.35368 0.35399 0.35451 0.35584 0.35845 Eigenvalues --- 0.35880 0.36063 0.36324 0.37017 0.40449 Eigenvalues --- 0.40571 0.41056 0.41424 0.42096 0.42502 Eigenvalues --- 0.43296 0.44498 0.44902 0.45765 0.46157 Eigenvalues --- 0.46660 0.46691 0.46916 0.47463 0.48979 Eigenvalues --- 0.49545 0.51063 0.51772 0.52448 0.52631 Eigenvalues --- 0.54191 0.54483 0.54993 0.55829 0.57336 Eigenvalues --- 0.60254 0.66325 1.26944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.86928894D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.81678892D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 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0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.535856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199680 5.353760 7.722905 2 9 0 -0.353523 7.414109 1.484382 3 9 0 2.963310 10.151450 4.811896 4 8 0 2.740277 5.924218 5.048016 5 1 0 1.794832 5.733457 4.986843 6 7 0 5.151503 6.093409 1.618921 7 7 0 4.904628 8.153381 2.518818 8 7 0 4.749090 7.200258 3.462765 9 7 0 1.888316 7.724064 8.746886 10 7 0 -0.113420 9.155271 15.937385 11 6 0 5.144337 7.439328 1.434988 12 6 0 4.894515 5.982189 2.908582 13 6 0 4.423723 7.547766 4.821984 14 6 0 2.926511 7.315733 5.137599 15 6 0 2.019884 8.094269 4.129286 16 6 0 1.196833 7.390917 3.244514 17 6 0 0.432051 8.102549 2.332740 18 6 0 0.409436 9.498738 2.320014 19 6 0 1.253616 10.187264 3.171577 20 6 0 2.052427 9.486096 4.033087 21 6 0 2.575591 7.839578 6.472955 22 6 0 2.212809 7.118831 7.595198 23 6 0 1.762088 5.501671 9.342433 24 6 0 1.641635 6.846400 9.726003 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062490 6.428581 12.129248 27 6 0 0.707169 6.896656 13.383989 28 6 0 0.552435 8.273067 13.593223 29 6 0 0.757208 9.172980 12.538529 30 6 0 1.111763 8.694499 11.288484 31 6 0 0.185240 8.759838 14.886356 32 1 0 5.327072 7.908262 0.477485 33 1 0 4.806020 5.068104 3.477521 34 1 0 1.175386 6.308202 3.204908 35 1 0 -0.315155 9.996472 1.675673 36 1 0 2.591972 8.917315 6.599777 37 1 0 1.604535 4.619034 9.947619 38 1 0 1.182064 5.359789 11.989190 39 1 0 0.550237 6.202917 14.202493 40 1 0 0.637053 10.238037 12.704110 41 1 0 1.271638 9.382213 10.465766 42 1 0 4.678253 8.595889 4.964097 43 1 0 5.011948 6.930227 5.505235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048621 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820481 5.662832 5.608117 4.195394 4.768616 7 N 6.499011 5.409689 3.608214 4.006298 4.649516 8 N 5.296965 5.476896 3.703876 2.859480 3.633449 9 N 2.600736 7.606963 4.746784 4.200824 4.255489 10 N 9.342355 14.559484 11.585989 11.711603 11.630331 11 C 7.249724 5.498140 4.849329 4.596633 5.171542 12 C 5.552906 5.623224 4.973419 3.036657 3.740196 13 C 4.263258 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.478000 17 C 6.303509 1.345655 4.092857 4.176812 3.809728 18 C 7.041097 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634405 4.184113 2.862422 2.982865 23 C 1.684113 8.359558 6.602208 4.424638 4.361877 24 C 2.559647 8.498663 6.067836 4.892954 4.870499 25 C 3.989777 9.719737 7.073191 6.352115 6.306128 26 C 4.675928 10.783763 8.427130 7.294738 7.213424 27 C 6.054419 11.957988 9.442703 8.635254 8.546819 28 C 6.759911 12.173027 9.297975 9.128214 9.058860 29 C 6.313272 11.248178 8.094760 8.402071 8.362712 30 C 5.005742 9.995343 6.891816 7.019256 6.996073 31 C 8.183787 13.480139 10.542722 10.552814 10.476170 32 H 8.294707 5.790267 5.422765 5.614062 6.127054 33 H 4.989779 6.008097 5.569250 2.732523 3.433365 34 H 4.729951 2.553587 4.533170 2.448137 1.972140 35 H 8.027963 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125394 7.670042 5.196107 5.087972 38 H 4.385974 10.813383 8.811719 7.136281 7.039033 39 H 6.739940 12.807581 10.468865 9.416920 9.311156 40 H 7.149152 11.611982 8.228366 9.035948 9.010434 41 H 4.961147 9.337015 5.951447 6.592923 6.603465 42 H 4.926027 6.230874 2.320337 3.301608 4.063021 43 H 3.913075 6.722327 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361147 13.530788 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521211 12 C 1.319711 2.205922 1.346091 6.793906 14.314244 13 C 3.592274 2.429529 1.440174 4.675920 12.112880 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484686 3.304368 2.948232 4.634285 12.046075 16 C 4.468277 3.854313 3.564059 5.555649 12.881718 17 C 5.178745 4.476734 4.552791 6.588265 13.656212 18 C 5.880051 4.696409 5.041972 6.829439 13.631732 19 C 5.862074 4.229972 4.607096 6.128154 12.880204 20 C 5.190645 3.493450 3.580826 5.035037 12.104241 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455231 7.966734 6.810130 2.304266 7.769151 24 C 8.866282 8.018656 7.000689 1.337840 6.855097 25 C 10.289013 9.327624 8.364667 2.436104 5.384586 26 C 11.282702 10.492728 9.449573 3.714921 4.829027 27 C 12.602148 11.715373 10.717275 4.856175 3.506357 28 C 13.011005 11.899511 11.017668 5.056971 2.591668 29 C 12.166817 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415216 13.251280 12.399977 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582806 14.005500 34 H 4.286140 4.216947 3.692372 5.764240 13.110408 35 H 6.717252 5.599465 6.054674 7.747334 14.287923 36 H 6.271728 4.752494 4.176396 2.555202 9.724541 37 H 9.171803 8.863933 7.655343 3.341183 7.707536 38 H 11.128213 10.552231 9.423955 4.074447 5.627806 39 H 13.398878 12.620352 11.574403 5.819621 3.488078 40 H 12.666476 11.238246 10.561222 4.852354 3.491369 41 H 10.204717 8.823980 8.117611 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986913 43 H 3.977836 3.228980 2.076943 4.571166 11.834271 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342755 3.971174 3.595252 2.565387 1.398191 17 C 4.842670 4.974043 4.736831 3.835185 2.397678 18 C 5.238676 5.729613 5.116702 4.363480 2.799917 19 C 5.069971 5.568480 4.443014 3.861284 2.425902 20 C 4.527614 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572512 2.566697 3.605725 23 C 8.815998 7.171990 5.630743 4.725180 5.827944 24 C 9.020057 7.602982 5.681667 4.787967 5.746608 25 C 10.384106 9.028337 7.001461 6.157608 7.021808 26 C 11.491314 9.995218 8.120750 7.290046 8.227425 27 C 12.757805 11.318316 9.356530 8.550090 9.423748 28 C 13.023185 11.758543 9.614965 8.834607 9.578699 29 C 12.064041 10.956019 8.696535 7.932780 8.571659 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397072 13.166612 10.987513 10.229284 10.932678 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367529 4.164736 34 H 4.490504 3.745132 3.834468 2.795864 2.181212 35 H 6.033487 6.691427 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641014 7.888613 6.541974 5.670634 6.789902 38 H 11.463650 9.829910 8.164829 7.335742 8.364055 39 H 13.625111 12.102640 10.237503 9.437019 10.354061 40 H 12.455581 11.497417 9.149007 8.428141 8.946261 41 H 10.016364 9.044138 6.719606 5.949647 6.509198 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476013 5.642009 6.061656 5.468433 4.279989 23 C 6.408852 7.594035 8.192715 7.764843 6.644479 24 C 6.519513 7.596140 7.962530 7.366983 6.288565 25 C 7.823650 8.809538 9.055686 8.400701 7.402341 26 C 8.937709 9.958474 10.299195 9.716178 8.710695 27 C 10.163317 11.120251 11.369741 10.743373 9.795626 28 C 10.406210 11.262417 11.340544 10.619157 9.752826 29 C 9.473528 10.266922 10.229619 9.434775 8.609192 30 C 8.149357 9.000987 9.031806 8.254251 7.358822 31 C 11.765617 12.573234 12.590042 11.849684 11.036634 32 H 4.998297 5.238410 5.487045 5.389343 5.084797 33 H 4.298370 5.445179 6.348251 6.238507 5.235416 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265065 8.455529 9.133462 8.777419 7.672718 38 H 8.977475 10.066394 10.546128 10.052857 9.004639 39 H 11.041138 12.021381 12.331892 11.749505 10.791324 40 H 9.894615 10.590924 10.412868 9.552587 8.817899 41 H 7.491150 8.275782 8.192084 7.338503 6.480724 42 H 4.065613 5.019726 5.101873 4.180160 2.924758 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728349 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809204 9.853329 10.012247 11.356743 33 H 4.650646 5.280671 6.621986 7.226286 8.671587 34 H 3.871152 4.583450 6.218033 6.559858 7.927877 35 H 6.001877 7.050688 9.126741 8.863397 9.893399 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206458 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896512 6.103116 5.912487 7.107367 43 H 2.774750 3.498385 5.227471 5.401937 6.716468 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495587 13.745715 13.962550 12.959627 11.630335 33 H 9.524563 10.875766 11.432068 10.739867 9.370668 34 H 8.925867 10.206821 10.590838 9.772324 8.428681 35 H 11.131262 12.154780 12.072731 10.946678 9.804967 36 H 6.253653 7.325372 7.313211 6.220972 4.921853 37 H 2.885790 4.219179 5.267760 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313264 9.463164 9.570182 8.548663 7.261366 43 H 7.728352 8.978141 9.333061 8.520562 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850760 4.163917 0.000000 34 H 11.976942 5.218766 3.846253 0.000000 35 H 13.277869 6.134410 7.332250 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819172 37 H 6.599378 10.693911 7.232796 6.964310 10.051226 38 H 4.576850 12.497806 9.255628 8.835335 11.406539 39 H 2.671842 14.632231 11.594158 11.015842 13.117210 40 H 2.674210 13.300920 11.368309 10.294088 11.072104 41 H 4.594478 10.880479 8.940859 7.885358 8.953266 42 H 10.893358 4.585137 3.830339 4.538538 6.140805 43 H 10.707475 5.131678 2.760712 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544379 6.333045 4.960388 4.305216 0.000000 41 H 4.111603 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078037 8.488086 10.397826 8.884579 43 H 3.317051 6.056968 7.692591 9.801946 9.050145 41 42 43 41 H 0.000000 42 H 6.518565 0.000000 43 H 6.678998 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962982354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000028 -0.000016 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3367 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 0.000000123 0.000000292 2 9 -0.000001445 -0.000001359 0.000000715 3 9 -0.000001205 -0.000000095 -0.000000579 4 8 -0.000000085 -0.000000129 0.000000074 5 1 -0.000000080 -0.000000350 0.000000366 6 7 -0.000001085 -0.000000008 -0.000000624 7 7 -0.000001372 0.000000063 -0.000000848 8 7 -0.000000834 0.000000146 -0.000000650 9 7 0.000000469 0.000000173 0.000000039 10 7 0.000002103 0.000000677 0.000000410 11 6 -0.000001453 0.000000006 -0.000000794 12 6 -0.000000712 0.000000137 -0.000000520 13 6 -0.000000569 0.000000257 -0.000000589 14 6 -0.000000443 -0.000000004 -0.000000189 15 6 -0.000000858 -0.000000471 0.000000008 16 6 -0.000000975 -0.000000716 0.000000271 17 6 -0.000001385 -0.000001046 0.000000406 18 6 -0.000001726 -0.000001095 0.000000207 19 6 -0.000001669 -0.000000711 -0.000000102 20 6 -0.000001261 -0.000000405 -0.000000221 21 6 -0.000000181 0.000000006 -0.000000150 22 6 0.000000333 0.000000139 0.000000062 23 6 0.000001198 0.000000236 0.000000392 24 6 0.000000929 0.000000260 0.000000262 25 6 0.000001217 0.000000356 0.000000280 26 6 0.000001727 0.000000447 0.000000456 27 6 0.000001958 0.000000562 0.000000504 28 6 0.000001676 0.000000512 0.000000333 29 6 0.000001143 0.000000417 0.000000190 30 6 0.000000930 0.000000328 0.000000132 31 6 0.000001898 0.000000611 0.000000380 32 1 -0.000001844 -0.000000107 -0.000000923 33 1 -0.000000326 0.000000180 -0.000000379 34 1 -0.000000708 -0.000000755 0.000000448 35 1 -0.000002039 -0.000001326 0.000000351 36 1 -0.000000416 0.000000063 -0.000000302 37 1 0.000001568 0.000000280 0.000000568 38 1 0.000001959 0.000000449 0.000000566 39 1 0.000002350 0.000000605 0.000000636 40 1 0.000000938 0.000000416 0.000000055 41 1 0.000000532 0.000000271 -0.000000009 42 1 -0.000000771 0.000000352 -0.000000830 43 1 -0.000000225 0.000000504 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000013 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 102 DE= 2.14D-11 DEPred=-1.54D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00075 0.00256 0.00383 0.00450 0.00642 Eigenvalues --- 0.01159 0.01510 0.01541 0.01712 0.01799 Eigenvalues --- 0.01812 0.01840 0.01949 0.02074 0.02075 Eigenvalues --- 0.02084 0.02121 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02391 0.02451 0.02464 0.02513 0.02532 Eigenvalues --- 0.02660 0.04248 0.04541 0.04973 0.05506 Eigenvalues --- 0.05664 0.06351 0.06623 0.07112 0.07417 Eigenvalues --- 0.07655 0.08442 0.09372 0.11606 0.12698 Eigenvalues --- 0.15069 0.15659 0.15816 0.15938 0.15984 Eigenvalues --- 0.16000 0.16009 0.16011 0.16060 0.16138 Eigenvalues --- 0.16206 0.16424 0.18789 0.21094 0.22049 Eigenvalues --- 0.22699 0.23013 0.23191 0.23673 0.23784 Eigenvalues --- 0.23847 0.24260 0.24680 0.24825 0.24990 Eigenvalues --- 0.25092 0.25372 0.25852 0.26021 0.26382 Eigenvalues --- 0.27689 0.28823 0.32175 0.33533 0.34340 Eigenvalues --- 0.34451 0.34817 0.35010 0.35241 0.35344 Eigenvalues --- 0.35369 0.35403 0.35451 0.35585 0.35846 Eigenvalues --- 0.35882 0.36070 0.36347 0.36933 0.40407 Eigenvalues --- 0.40611 0.41091 0.41424 0.42115 0.42501 Eigenvalues --- 0.43286 0.44496 0.44917 0.45763 0.46177 Eigenvalues --- 0.46661 0.46700 0.46927 0.47473 0.48962 Eigenvalues --- 0.49564 0.50965 0.51774 0.52449 0.52642 Eigenvalues --- 0.54185 0.54477 0.54944 0.55814 0.57301 Eigenvalues --- 0.60247 0.66412 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.65677967D-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= 7.53443399D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33329 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00000 -0.00000 -2.17861 D44 1.02085 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11566 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08999 0.00000 0.00000 0.00006 0.00006 -3.08993 D80 0.05220 0.00000 0.00000 0.00006 0.00006 0.05225 D81 0.06222 0.00000 0.00000 0.00006 0.00006 0.06228 D82 -3.07878 0.00000 0.00000 0.00006 0.00006 -3.07872 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.771285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199654 5.353762 7.722900 2 9 0 -0.353503 7.414137 1.484349 3 9 0 2.963315 10.151451 4.811901 4 8 0 2.740250 5.924221 5.048013 5 1 0 1.794804 5.733467 4.986837 6 7 0 5.151503 6.093392 1.618935 7 7 0 4.904636 8.153365 2.518830 8 7 0 4.749085 7.200244 3.462776 9 7 0 1.888304 7.724067 8.746886 10 7 0 -0.113397 9.155261 15.937397 11 6 0 5.144348 7.439311 1.435001 12 6 0 4.894505 5.982174 2.908594 13 6 0 4.423712 7.547755 4.821993 14 6 0 2.926495 7.315734 5.137598 15 6 0 2.019883 8.094277 4.129278 16 6 0 1.196836 7.390932 3.244497 17 6 0 0.432068 8.102570 2.332716 18 6 0 0.409462 9.498760 2.319992 19 6 0 1.253638 10.187279 3.171564 20 6 0 2.052435 9.486105 4.033081 21 6 0 2.575573 7.839580 6.472953 22 6 0 2.212790 7.118833 7.595196 23 6 0 1.762071 5.501673 9.342431 24 6 0 1.641625 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067518 26 6 0 1.062558 6.428583 12.129266 27 6 0 0.707244 6.896656 13.384010 28 6 0 0.552447 8.273062 13.593230 29 6 0 0.757150 9.172972 12.538521 30 6 0 1.111700 8.694494 11.288474 31 6 0 0.185257 8.759831 14.886366 32 1 0 5.327093 7.908244 0.477500 33 1 0 4.806000 5.068090 3.477532 34 1 0 1.175384 6.308218 3.204889 35 1 0 -0.315119 9.996499 1.675643 36 1 0 2.591958 8.917317 6.599775 37 1 0 1.604513 4.619036 9.947616 38 1 0 1.182188 5.359797 11.989218 39 1 0 0.550367 6.202919 14.202526 40 1 0 0.636946 10.238026 12.704092 41 1 0 1.271522 9.382206 10.465743 42 1 0 4.678249 8.595875 4.964108 43 1 0 5.011927 6.930211 5.505247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048636 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791795 4.439290 4.573248 0.966435 0.000000 6 N 6.820473 5.662824 5.608123 4.195395 4.768620 7 N 6.499004 5.409680 3.608220 4.006298 4.649519 8 N 5.296956 5.476890 3.703881 2.859481 3.633452 9 N 2.600736 7.606983 4.746783 4.200823 4.255490 10 N 9.342353 14.559525 11.585993 11.711602 11.630334 11 C 7.249717 5.498130 4.849336 4.596633 5.171546 12 C 5.552897 5.623218 4.973424 3.036658 3.740200 13 C 4.263250 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522926 3.618176 2.363896 2.464174 2.521804 16 C 5.021135 2.345679 3.632860 2.790348 2.478005 17 C 6.303522 1.345655 4.092857 4.176811 3.809732 18 C 7.041108 2.371933 3.627365 5.064781 4.817537 19 C 6.706153 3.622142 2.369595 4.889248 4.839888 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800574 2.873010 2.392943 2.693297 22 C 1.769734 6.634418 4.184112 2.862421 2.982865 23 C 1.684113 8.359582 6.602206 4.424636 4.361879 24 C 2.559647 8.498689 6.067834 4.892952 4.870501 25 C 3.989777 9.719768 7.073191 6.352114 6.306131 26 C 4.675927 10.783821 8.427127 7.294736 7.213436 27 C 6.054418 11.958047 9.442701 8.635252 8.546829 28 C 6.759910 12.173064 9.297977 9.128213 9.058862 29 C 6.313271 11.248189 8.094767 8.402070 8.362706 30 C 5.005741 9.995348 6.891821 7.019255 6.996065 31 C 8.183785 13.480178 10.542726 10.552813 10.476172 32 H 8.294701 5.790255 5.422771 5.614062 6.127058 33 H 4.989768 6.008093 5.569254 2.732525 3.433370 34 H 4.729962 2.553587 4.533170 2.448136 1.972146 35 H 8.027976 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125420 7.670041 5.196106 5.087975 38 H 4.385972 10.813461 8.811712 7.136278 7.039053 39 H 6.739938 12.807656 10.468862 9.416919 9.311172 40 H 7.149151 11.611975 8.228376 9.035948 9.010422 41 H 4.961147 9.336993 5.951457 6.592922 6.603448 42 H 4.926019 6.230871 2.320341 3.301608 4.063022 43 H 3.913061 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559968 14.361142 13.530780 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675913 12.112871 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304366 2.948231 4.634293 12.046089 16 C 4.468272 3.854307 3.564054 5.555663 12.881743 17 C 5.178740 4.476727 4.552787 6.588282 13.656246 18 C 5.880048 4.696404 5.041969 6.829456 13.631768 19 C 5.862075 4.229971 4.607096 6.128166 12.880230 20 C 5.190648 3.493451 3.580827 5.035044 12.104257 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849362 1.340891 8.896657 23 C 8.455221 7.966726 6.810120 2.304266 7.769149 24 C 8.866274 8.018650 7.000680 1.337840 6.855097 25 C 10.289005 9.327617 8.364658 2.436105 5.384585 26 C 11.282681 10.492708 9.449550 3.714920 4.829027 27 C 12.602129 11.715356 10.717253 4.856174 3.506357 28 C 13.010997 11.899505 11.017659 5.056972 2.591668 29 C 12.166820 10.891990 10.109221 4.213708 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415208 13.251275 12.399969 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005487 34 H 4.286131 4.216939 3.692365 5.764254 13.110431 35 H 6.717247 5.599460 6.054671 7.747354 14.287967 36 H 6.271730 4.752496 4.176398 2.555202 9.724544 37 H 9.171793 8.863925 7.655333 3.341183 7.707531 38 H 11.128181 10.552199 9.423918 4.074444 5.627807 39 H 13.398851 12.620327 11.574373 5.819620 3.488078 40 H 12.666489 11.238263 10.561237 4.852357 3.491369 41 H 10.204733 8.824002 8.117632 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780507 11.986904 43 H 3.977836 3.228980 2.076943 4.571154 11.834253 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342748 3.971170 3.595249 2.565387 1.398191 17 C 4.842663 4.974039 4.736828 3.835185 2.397678 18 C 5.238672 5.729611 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517955 3.572507 2.566697 3.605731 23 C 8.815990 7.171979 5.630732 4.725179 5.827953 24 C 9.020051 7.602972 5.681656 4.787966 5.746617 25 C 10.384100 9.028327 7.001451 6.157608 7.021820 26 C 11.491296 9.995194 8.120723 7.290043 8.227444 27 C 12.757788 11.318294 9.356505 8.550088 9.423767 28 C 13.023180 11.758533 9.614955 8.834608 9.578712 29 C 12.064047 10.956021 8.696540 7.932783 8.571666 30 C 10.720478 9.585859 7.355257 6.559553 7.241488 31 C 14.397068 13.166603 10.987503 10.229285 10.932692 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490495 3.745125 3.834464 2.795862 2.181211 35 H 6.033481 6.691424 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666088 37 H 9.641006 7.888601 6.541964 5.670634 6.789911 38 H 11.463620 9.829873 8.164788 7.335735 8.364077 39 H 13.625087 12.102610 10.237470 9.437015 10.354084 40 H 12.455597 11.497429 9.149024 8.428147 8.946263 41 H 10.016383 9.044155 6.719630 5.949653 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539086 4.669619 4.969104 4.261264 2.989597 22 C 4.476023 5.642021 6.061668 5.468441 4.279994 23 C 6.408868 7.594055 8.192734 7.764857 6.644486 24 C 6.519530 7.596162 7.962551 7.366998 6.288573 25 C 7.823670 8.809564 9.055712 8.400720 7.402352 26 C 8.937744 9.958521 10.299242 9.716210 8.710712 27 C 10.163352 11.120299 11.369789 10.743406 9.795644 28 C 10.406233 11.262448 11.340576 10.619181 9.752840 29 C 9.473536 10.266932 10.229631 9.434786 8.609200 30 C 8.149361 9.000993 9.031813 8.254258 7.358828 31 C 11.765640 12.573267 12.590077 11.849710 11.036649 32 H 4.998290 5.238402 5.487040 5.389343 5.084799 33 H 4.298368 5.445177 6.348250 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851467 4.839205 3.893139 2.683751 37 H 7.265082 8.455551 9.133482 8.777432 7.672725 38 H 8.977521 10.066456 10.546187 10.052896 9.004658 39 H 11.041182 12.021442 12.331952 11.749546 10.791345 40 H 9.894613 10.590920 10.412867 9.552590 8.817904 41 H 7.491138 8.275765 8.192069 7.338495 6.480723 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414802 6.329724 5.216616 4.263463 2.792919 29 C 6.471145 5.547507 4.970241 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853322 10.012242 11.356738 33 H 4.650646 5.280666 6.621973 7.226275 8.671575 34 H 3.871156 4.583460 6.218050 6.559875 7.927897 35 H 6.001882 7.050701 9.126764 8.863422 9.893431 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206451 4.843943 2.713278 2.746493 2.167053 39 H 8.156373 6.874544 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916055 4.624014 3.405215 41 H 4.474664 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896506 6.103105 5.912477 7.107356 43 H 2.774748 3.498375 5.227452 5.401919 6.716450 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495571 13.745701 13.962547 12.959635 11.630343 33 H 9.524536 10.875741 11.432056 10.739868 9.370670 34 H 8.925903 10.206856 10.590860 9.772330 8.428684 35 H 11.131319 12.154839 12.072771 10.946692 9.804976 36 H 6.253650 7.325371 7.313213 6.220979 4.921860 37 H 2.885788 4.219176 5.267756 5.307461 4.318578 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313234 9.463137 9.570173 8.548672 7.261377 43 H 7.728309 8.978102 9.333042 8.520566 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850747 4.163917 0.000000 34 H 11.976964 5.218757 3.846248 0.000000 35 H 13.277911 6.134403 7.332249 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509916 5.819176 37 H 6.599372 10.693904 7.232783 6.964328 10.051250 38 H 4.576851 12.497779 9.255588 8.835383 11.406611 39 H 2.671842 14.632210 11.594125 11.015887 13.117283 40 H 2.674210 13.300936 11.368318 10.294085 11.072103 41 H 4.594478 10.880497 8.940874 7.885345 8.953248 42 H 10.893349 4.585137 3.830339 4.538534 6.140804 43 H 10.707457 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544389 6.333039 4.960388 4.305216 0.000000 41 H 4.111615 4.802824 4.302178 4.958979 2.478976 42 H 2.670457 7.078026 8.488040 10.397789 8.884602 43 H 3.317052 6.056949 7.692528 9.801894 9.050164 41 42 43 41 H 0.000000 42 H 6.518596 0.000000 43 H 6.679029 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167034 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960424141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2162 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3399 2696. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 0.000000150 0.000000311 2 9 -0.000001459 -0.000001367 0.000000700 3 9 -0.000001235 -0.000000125 -0.000000599 4 8 -0.000000053 -0.000000046 0.000000024 5 1 -0.000000128 -0.000000357 0.000000341 6 7 -0.000001059 0.000000032 -0.000000655 7 7 -0.000001329 0.000000069 -0.000000816 8 7 -0.000000835 0.000000165 -0.000000692 9 7 0.000000486 0.000000209 0.000000056 10 7 0.000002101 0.000000674 0.000000393 11 6 -0.000001505 -0.000000055 -0.000000790 12 6 -0.000000721 0.000000153 -0.000000493 13 6 -0.000000607 0.000000279 -0.000000622 14 6 -0.000000418 -0.000000117 -0.000000154 15 6 -0.000000881 -0.000000402 -0.000000006 16 6 -0.000000946 -0.000000756 0.000000307 17 6 -0.000001361 -0.000000989 0.000000421 18 6 -0.000001703 -0.000001066 0.000000240 19 6 -0.000001717 -0.000000805 -0.000000142 20 6 -0.000001202 -0.000000386 -0.000000192 21 6 -0.000000173 0.000000087 -0.000000223 22 6 0.000000258 0.000000040 0.000000086 23 6 0.000001179 0.000000216 0.000000367 24 6 0.000000970 0.000000256 0.000000308 25 6 0.000001207 0.000000376 0.000000256 26 6 0.000001710 0.000000458 0.000000462 27 6 0.000001932 0.000000569 0.000000495 28 6 0.000001675 0.000000510 0.000000345 29 6 0.000001165 0.000000402 0.000000210 30 6 0.000000944 0.000000314 0.000000118 31 6 0.000001900 0.000000614 0.000000404 32 1 -0.000001846 -0.000000108 -0.000000916 33 1 -0.000000329 0.000000160 -0.000000376 34 1 -0.000000715 -0.000000759 0.000000443 35 1 -0.000002035 -0.000001327 0.000000362 36 1 -0.000000412 0.000000074 -0.000000284 37 1 0.000001554 0.000000261 0.000000559 38 1 0.000001924 0.000000446 0.000000581 39 1 0.000002340 0.000000603 0.000000633 40 1 0.000000948 0.000000423 0.000000059 41 1 0.000000546 0.000000273 -0.000000003 42 1 -0.000000776 0.000000362 -0.000000834 43 1 -0.000000212 0.000000490 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000023 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 103 DE= -1.68D-11 DEPred=-5.77D-12 R= 2.92D+00 Trust test= 2.92D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00263 0.00370 0.00450 0.00632 Eigenvalues --- 0.01157 0.01507 0.01544 0.01712 0.01799 Eigenvalues --- 0.01816 0.01839 0.01930 0.02073 0.02076 Eigenvalues --- 0.02081 0.02125 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02273 Eigenvalues --- 0.02405 0.02457 0.02466 0.02514 0.02529 Eigenvalues --- 0.02647 0.04263 0.04516 0.04975 0.05505 Eigenvalues --- 0.05655 0.06333 0.06618 0.07120 0.07412 Eigenvalues --- 0.07652 0.08440 0.09362 0.11682 0.12695 Eigenvalues --- 0.15088 0.15643 0.15809 0.15945 0.15981 Eigenvalues --- 0.16001 0.16009 0.16012 0.16059 0.16134 Eigenvalues --- 0.16203 0.16415 0.18799 0.21032 0.22049 Eigenvalues --- 0.22698 0.23010 0.23201 0.23672 0.23745 Eigenvalues --- 0.23836 0.24255 0.24705 0.24815 0.24981 Eigenvalues --- 0.25079 0.25384 0.25855 0.25999 0.26381 Eigenvalues --- 0.27712 0.28829 0.32195 0.33610 0.34321 Eigenvalues --- 0.34432 0.34796 0.35011 0.35239 0.35344 Eigenvalues --- 0.35368 0.35401 0.35451 0.35584 0.35848 Eigenvalues --- 0.35880 0.36080 0.36246 0.36863 0.40388 Eigenvalues --- 0.40522 0.41054 0.41434 0.42100 0.42502 Eigenvalues --- 0.43301 0.44473 0.44921 0.45766 0.46135 Eigenvalues --- 0.46661 0.46675 0.46923 0.47494 0.48893 Eigenvalues --- 0.49550 0.50986 0.51748 0.52437 0.52580 Eigenvalues --- 0.54195 0.54423 0.54881 0.55800 0.57299 Eigenvalues --- 0.60264 0.66531 1.26935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.51759475D-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= 8.18776540D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 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-0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 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-3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08993 -0.00000 0.00000 -0.00007 -0.00007 -3.09000 D80 0.05225 -0.00000 0.00000 -0.00007 -0.00007 0.05219 D81 0.06228 -0.00000 0.00000 -0.00007 -0.00007 0.06221 D82 -3.07872 -0.00000 0.00000 -0.00007 -0.00007 -3.07879 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00001 -0.00001 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.468375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199686 5.353760 7.722906 2 9 0 -0.353528 7.414103 1.484389 3 9 0 2.963309 10.151450 4.811895 4 8 0 2.740282 5.924218 5.048017 5 1 0 1.794838 5.733455 4.986844 6 7 0 5.151501 6.093413 1.618917 7 7 0 4.904627 8.153384 2.518816 8 7 0 4.749090 7.200261 3.462762 9 7 0 1.888319 7.724064 8.746887 10 7 0 -0.113426 9.155273 15.937382 11 6 0 5.144335 7.439332 1.434985 12 6 0 4.894515 5.982192 2.908578 13 6 0 4.423725 7.547769 4.821982 14 6 0 2.926514 7.315733 5.137600 15 6 0 2.019884 8.094267 4.129288 16 6 0 1.196832 7.390914 3.244518 17 6 0 0.432048 8.102544 2.332744 18 6 0 0.409432 9.498734 2.320018 19 6 0 1.253613 10.187261 3.171579 20 6 0 2.052426 9.486094 4.033088 21 6 0 2.575595 7.839578 6.472956 22 6 0 2.212813 7.118830 7.595199 23 6 0 1.762092 5.501670 9.342434 24 6 0 1.641637 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062476 6.428580 12.129245 27 6 0 0.707153 6.896656 13.383985 28 6 0 0.552433 8.273068 13.593221 29 6 0 0.757219 9.172981 12.538531 30 6 0 1.111776 8.694499 11.288487 31 6 0 0.185235 8.759840 14.886354 32 1 0 5.327068 7.908267 0.477483 33 1 0 4.806020 5.068107 3.477517 34 1 0 1.175386 6.308199 3.204912 35 1 0 -0.315160 9.996466 1.675677 36 1 0 2.591975 8.917315 6.599777 37 1 0 1.604540 4.619033 9.947620 38 1 0 1.182040 5.359788 11.989185 39 1 0 0.550211 6.202916 14.202487 40 1 0 0.637074 10.238039 12.704114 41 1 0 1.271662 9.382214 10.465771 42 1 0 4.678253 8.595891 4.964095 43 1 0 5.011952 6.930231 5.505232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048618 0.000000 3 F 5.663474 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439284 4.573249 0.966435 0.000000 6 N 6.820483 5.662831 5.608115 4.195394 4.768615 7 N 6.499012 5.409692 3.608213 4.006299 4.649517 8 N 5.296966 5.476897 3.703875 2.859481 3.633449 9 N 2.600736 7.606959 4.746784 4.200824 4.255489 10 N 9.342355 14.559476 11.585988 11.711602 11.630331 11 C 7.249726 5.498142 4.849328 4.596634 5.171542 12 C 5.552908 5.623223 4.973417 3.036656 3.740195 13 C 4.263260 5.829197 2.985309 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521801 16 C 5.021123 2.345679 3.632860 2.790348 2.477999 17 C 6.303507 1.345655 4.092857 4.176812 3.809727 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873012 2.392943 2.693300 22 C 1.769733 6.634402 4.184113 2.862422 2.982865 23 C 1.684113 8.359553 6.602208 4.424638 4.361876 24 C 2.559647 8.498658 6.067836 4.892954 4.870498 25 C 3.989778 9.719730 7.073191 6.352115 6.306128 26 C 4.675929 10.783751 8.427131 7.294738 7.213422 27 C 6.054420 11.957976 9.442703 8.635254 8.546817 28 C 6.759912 12.173020 9.297974 9.128214 9.058860 29 C 6.313272 11.248176 8.094759 8.402071 8.362713 30 C 5.005742 9.995342 6.891815 7.019256 6.996075 31 C 8.183787 13.480131 10.542721 10.552814 10.476169 32 H 8.294709 5.790270 5.422763 5.614063 6.127055 33 H 4.989780 6.008094 5.569248 2.732521 3.433362 34 H 4.729949 2.553587 4.533171 2.448137 1.972138 35 H 8.027961 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203974 3.374698 3.657040 37 H 2.417307 9.125389 7.670043 5.196107 5.087971 38 H 4.385975 10.813368 8.811721 7.136281 7.039029 39 H 6.739941 12.807565 10.468866 9.416921 9.311153 40 H 7.149152 11.611982 8.228364 9.035948 9.010436 41 H 4.961147 9.337019 5.951445 6.592923 6.603468 42 H 4.926028 6.230874 2.320336 3.301608 4.063021 43 H 3.913078 6.722328 3.879936 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031612 0.000000 10 N 15.559977 14.361148 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793907 14.314246 13 C 3.592274 2.429529 1.440174 4.675921 12.112883 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484685 3.304369 2.948231 4.634284 12.046072 16 C 4.468276 3.854316 3.564059 5.555646 12.881713 17 C 5.178744 4.476736 4.552791 6.588262 13.656205 18 C 5.880048 4.696410 5.041971 6.829437 13.631726 19 C 5.862071 4.229972 4.607094 6.128153 12.880199 20 C 5.190643 3.493450 3.580824 5.035036 12.104238 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738198 5.838308 4.849368 1.340891 8.896657 23 C 8.455233 7.966736 6.810133 2.304266 7.769152 24 C 8.866284 8.018658 7.000691 1.337840 6.855097 25 C 10.289015 9.327626 8.364669 2.436104 5.384586 26 C 11.282706 10.492732 9.449579 3.714922 4.829027 27 C 12.602153 11.715377 10.717280 4.856175 3.506357 28 C 13.011007 11.899512 11.017670 5.056971 2.591668 29 C 12.166816 10.891981 10.109215 4.213705 3.508636 30 C 10.797481 9.570039 8.758125 2.829221 4.829665 31 C 14.415218 13.251281 12.399979 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005503 34 H 4.286140 4.216951 3.692373 5.764237 13.110402 35 H 6.717249 5.599465 6.054673 7.747332 14.287916 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171806 8.863935 7.655345 3.341183 7.707537 38 H 11.128220 10.552238 9.423963 4.074448 5.627806 39 H 13.398884 12.620358 11.574410 5.819621 3.488078 40 H 12.666474 11.238242 10.561219 4.852353 3.491369 41 H 10.204714 8.823976 8.117607 2.466635 5.648761 42 H 4.204352 2.495285 2.051049 4.780516 11.986915 43 H 3.977836 3.228979 2.076944 4.571168 11.834275 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258818 1.547610 0.000000 15 C 4.177367 3.770211 2.560652 1.563582 0.000000 16 C 4.342756 3.971172 3.595252 2.565387 1.398191 17 C 4.842671 4.974041 4.736831 3.835185 2.397678 18 C 5.238675 5.729610 5.116702 4.363480 2.799917 19 C 5.069969 5.568477 4.443013 3.861284 2.425902 20 C 4.527613 4.649658 3.162676 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829699 5.517961 3.572514 2.566697 3.605724 23 C 8.816000 7.171993 5.630746 4.725180 5.827943 24 C 9.020058 7.602984 5.681669 4.787967 5.746606 25 C 10.384108 9.028339 7.001464 6.157608 7.021806 26 C 11.491318 9.995223 8.120756 7.290047 8.227422 27 C 12.757809 11.318321 9.356535 8.550091 9.423745 28 C 13.023187 11.758545 9.614968 8.834607 9.578697 29 C 12.064040 10.956018 8.696534 7.932779 8.571658 30 C 10.720470 9.585854 7.355248 6.559548 7.241482 31 C 14.397074 13.166615 10.987515 10.229284 10.932675 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367528 4.164734 34 H 4.490507 3.745131 3.834469 2.795864 2.181212 35 H 6.033486 6.691424 6.192931 5.447907 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641016 7.888615 6.541977 5.670635 6.789901 38 H 11.463657 9.829918 8.164838 7.335743 8.364051 39 H 13.625117 12.102647 10.237510 9.437020 10.354057 40 H 12.455578 11.497415 9.149004 8.428140 8.946260 41 H 10.016360 9.044135 6.719601 5.949645 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766800 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669614 4.969100 4.261261 2.989595 22 C 4.476011 5.642007 6.061655 5.468432 4.279989 23 C 6.408849 7.594031 8.192712 7.764842 6.644478 24 C 6.519509 7.596136 7.962527 7.366981 6.288564 25 C 7.823646 8.809533 9.055682 8.400699 7.402339 26 C 8.937702 9.958465 10.299187 9.716173 8.710692 27 C 10.163310 11.120241 11.369732 10.743368 9.795623 28 C 10.406205 11.262411 11.340539 10.619154 9.752824 29 C 9.473526 10.266920 10.229617 9.434774 8.609190 30 C 8.149356 9.000986 9.031805 8.254250 7.358822 31 C 11.765612 12.573228 12.590036 11.849680 11.036631 32 H 4.998299 5.238412 5.487045 5.389342 5.084796 33 H 4.298367 5.445176 6.348247 6.238504 5.235413 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265062 8.455526 9.133459 8.777417 7.672717 38 H 8.977466 10.066382 10.546117 10.052851 9.004636 39 H 11.041129 12.021370 12.331881 11.749498 10.791320 40 H 9.894615 10.590924 10.412869 9.552588 8.817899 41 H 7.491152 8.275785 8.192088 7.338506 6.480725 42 H 4.065613 5.019726 5.101872 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853331 10.012248 11.356744 33 H 4.650645 5.280672 6.621988 7.226288 8.671589 34 H 3.871151 4.583448 6.218029 6.559854 7.927873 35 H 6.001876 7.050687 9.126738 8.863394 9.893394 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206459 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874547 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103118 5.912490 7.107369 43 H 2.774751 3.498388 5.227475 5.401941 6.716473 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495591 13.745719 13.962551 12.959626 11.630333 33 H 9.524569 10.875772 11.432072 10.739867 9.370667 34 H 8.925859 10.206814 10.590833 9.772322 8.428680 35 H 11.131253 12.154770 12.072725 10.946676 9.804967 36 H 6.253654 7.325373 7.313210 6.220971 4.921852 37 H 2.885790 4.219179 5.267762 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313270 9.463170 9.570185 8.548662 7.261364 43 H 7.728361 8.978150 9.333065 8.520562 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850763 4.163917 0.000000 34 H 11.976937 5.218769 3.846250 0.000000 35 H 13.277862 6.134410 7.332247 4.261878 0.000000 36 H 8.630442 6.780959 5.428343 4.509913 5.819173 37 H 6.599379 10.693913 7.232799 6.964306 10.051223 38 H 4.576850 12.497812 9.255637 8.835326 11.406527 39 H 2.671842 14.632236 11.594166 11.015833 13.117197 40 H 2.674210 13.300917 11.368307 10.294088 11.072106 41 H 4.594478 10.880475 8.940856 7.885360 8.953271 42 H 10.893361 4.585136 3.830339 4.538539 6.140804 43 H 10.707479 5.131678 2.760714 4.516374 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609813 2.212513 0.000000 39 H 8.326941 4.660922 2.451281 0.000000 40 H 6.544377 6.333047 4.960388 4.305216 0.000000 41 H 4.111601 4.802831 4.302178 4.958979 2.478975 42 H 2.670454 7.078039 8.488096 10.397834 8.884575 43 H 3.317051 6.056972 7.692605 9.801957 9.050141 41 42 43 41 H 0.000000 42 H 6.518558 0.000000 43 H 6.678992 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963549533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000067 -0.000039 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2873. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2873. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2553 1765. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 0.000000128 0.000000305 2 9 -0.000001444 -0.000001370 0.000000692 3 9 -0.000001232 -0.000000127 -0.000000613 4 8 -0.000000059 -0.000000173 0.000000061 5 1 -0.000000084 -0.000000340 0.000000382 6 7 -0.000001077 -0.000000013 -0.000000654 7 7 -0.000001402 0.000000031 -0.000000886 8 7 -0.000000800 0.000000108 -0.000000649 9 7 0.000000476 0.000000158 0.000000007 10 7 0.000002111 0.000000675 0.000000409 11 6 -0.000001434 0.000000066 -0.000000809 12 6 -0.000000735 0.000000158 -0.000000460 13 6 -0.000000588 0.000000239 -0.000000535 14 6 -0.000000492 0.000000081 -0.000000215 15 6 -0.000000797 -0.000000569 0.000000077 16 6 -0.000000984 -0.000000682 0.000000241 17 6 -0.000001396 -0.000001036 0.000000420 18 6 -0.000001719 -0.000001135 0.000000180 19 6 -0.000001667 -0.000000672 -0.000000081 20 6 -0.000001237 -0.000000341 -0.000000191 21 6 -0.000000178 -0.000000016 -0.000000180 22 6 0.000000359 0.000000174 0.000000104 23 6 0.000001219 0.000000255 0.000000370 24 6 0.000000875 0.000000249 0.000000317 25 6 0.000001231 0.000000365 0.000000263 26 6 0.000001747 0.000000450 0.000000416 27 6 0.000001964 0.000000583 0.000000511 28 6 0.000001687 0.000000499 0.000000305 29 6 0.000001131 0.000000425 0.000000206 30 6 0.000000933 0.000000293 0.000000113 31 6 0.000001878 0.000000627 0.000000409 32 1 -0.000001838 -0.000000113 -0.000000937 33 1 -0.000000329 0.000000183 -0.000000373 34 1 -0.000000719 -0.000000761 0.000000454 35 1 -0.000002059 -0.000001322 0.000000351 36 1 -0.000000422 0.000000063 -0.000000294 37 1 0.000001577 0.000000280 0.000000576 38 1 0.000001971 0.000000440 0.000000554 39 1 0.000002354 0.000000599 0.000000641 40 1 0.000000932 0.000000415 0.000000054 41 1 0.000000526 0.000000275 -0.000000012 42 1 -0.000000751 0.000000355 -0.000000828 43 1 -0.000000221 0.000000498 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000029 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 104 DE= 1.64D-11 DEPred=-9.47D-12 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00076 0.00255 0.00386 0.00450 0.00651 Eigenvalues --- 0.01157 0.01506 0.01538 0.01711 0.01796 Eigenvalues --- 0.01802 0.01840 0.01959 0.02074 0.02075 Eigenvalues --- 0.02087 0.02120 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02197 0.02211 0.02217 0.02272 Eigenvalues --- 0.02388 0.02455 0.02465 0.02512 0.02537 Eigenvalues --- 0.02663 0.04269 0.04554 0.04974 0.05508 Eigenvalues --- 0.05660 0.06375 0.06632 0.07081 0.07415 Eigenvalues --- 0.07643 0.08448 0.09376 0.11548 0.12698 Eigenvalues --- 0.15073 0.15657 0.15813 0.15938 0.15983 Eigenvalues --- 0.16001 0.16009 0.16011 0.16061 0.16138 Eigenvalues --- 0.16191 0.16434 0.18806 0.21100 0.22049 Eigenvalues --- 0.22697 0.23010 0.23198 0.23667 0.23798 Eigenvalues --- 0.23841 0.24266 0.24669 0.24828 0.24987 Eigenvalues --- 0.25099 0.25374 0.25853 0.26023 0.26379 Eigenvalues --- 0.27690 0.28833 0.32157 0.33659 0.34341 Eigenvalues --- 0.34445 0.34788 0.35012 0.35239 0.35345 Eigenvalues --- 0.35369 0.35404 0.35451 0.35585 0.35849 Eigenvalues --- 0.35884 0.36088 0.36350 0.36828 0.40358 Eigenvalues --- 0.40598 0.41068 0.41472 0.42105 0.42501 Eigenvalues --- 0.43280 0.44473 0.44920 0.45764 0.46185 Eigenvalues --- 0.46662 0.46688 0.46935 0.47474 0.48911 Eigenvalues --- 0.49588 0.50906 0.51771 0.52429 0.52641 Eigenvalues --- 0.54198 0.54384 0.54846 0.55792 0.57266 Eigenvalues --- 0.60263 0.66626 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.53722889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42876 0.57124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 -0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 -0.00000 -0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 0.00000 -0.00000 0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00001 0.00000 -0.00001 -3.11567 D73 -3.06734 0.00000 -0.00000 0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 -0.00000 0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D76 3.13585 0.00000 -0.00000 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-0.00381 D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.205397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199668 5.353761 7.722902 2 9 0 -0.353515 7.414124 1.484368 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740265 5.924220 5.048014 5 1 0 1.794820 5.733462 4.986840 6 7 0 5.151503 6.093399 1.618927 7 7 0 4.904631 8.153372 2.518822 8 7 0 4.749088 7.200251 3.462770 9 7 0 1.888311 7.724065 8.746886 10 7 0 -0.113411 9.155266 15.937390 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982181 2.908587 13 6 0 4.423718 7.547761 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129282 16 6 0 1.196834 7.390925 3.244507 17 6 0 0.432059 8.102560 2.332730 18 6 0 0.409448 9.498750 2.320006 19 6 0 1.253626 10.187272 3.171573 20 6 0 2.052431 9.486101 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212800 7.118832 7.595197 23 6 0 1.762080 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062523 6.428582 12.129257 27 6 0 0.707204 6.896656 13.383998 28 6 0 0.552440 8.273065 13.593226 29 6 0 0.757179 9.172976 12.538524 30 6 0 1.111732 8.694496 11.288479 31 6 0 0.185247 8.759835 14.886360 32 1 0 5.327080 7.908252 0.477491 33 1 0 4.806012 5.068097 3.477527 34 1 0 1.175385 6.308210 3.204899 35 1 0 -0.315139 9.996486 1.675661 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604524 4.619035 9.947617 38 1 0 1.182124 5.359793 11.989204 39 1 0 0.550300 6.202918 14.202509 40 1 0 0.637001 10.238031 12.704101 41 1 0 1.271582 9.382209 10.465754 42 1 0 4.678252 8.595882 4.964102 43 1 0 5.011939 6.930219 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768618 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606972 4.746784 4.200824 4.255489 10 N 9.342354 14.559501 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171543 12 C 5.552902 5.623223 4.973422 3.036657 3.740199 13 C 4.263254 5.829196 2.985312 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634411 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498674 6.067835 4.892954 4.870499 25 C 3.989777 9.719750 7.073191 6.352115 6.306129 26 C 4.675928 10.783789 8.427128 7.294737 7.213430 27 C 6.054418 11.958014 9.442702 8.635253 8.546824 28 C 6.759911 12.173043 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362708 30 C 5.005742 9.995343 6.891818 7.019255 6.996069 31 C 8.183786 13.480155 10.542724 10.552813 10.476170 32 H 8.294704 5.790261 5.422768 5.614061 6.127055 33 H 4.989774 6.008098 5.569252 2.732524 3.433369 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417307 9.125405 7.670042 5.196106 5.087973 38 H 4.385973 10.813419 8.811716 7.136280 7.039043 39 H 6.739939 12.807615 10.468864 9.416920 9.311163 40 H 7.149151 11.611976 8.228371 9.035948 9.010427 41 H 4.961147 9.337002 5.951452 6.592923 6.603456 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112876 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854309 3.564057 5.555655 12.881728 17 C 5.178745 4.476730 4.552790 6.588272 13.656226 18 C 5.880052 4.696407 5.041972 6.829446 13.631746 19 C 5.862077 4.229972 4.607097 6.128159 12.880214 20 C 5.190648 3.493451 3.580827 5.035040 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492719 9.449563 3.714921 4.829027 27 C 12.602139 11.715365 10.717265 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056972 2.591668 29 C 12.166819 10.891987 10.109219 4.213707 3.508636 30 C 10.797485 9.570045 8.758130 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764246 13.110418 35 H 6.717252 5.599463 6.054674 7.747342 14.287940 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128198 10.552216 9.423937 4.074446 5.627806 39 H 13.398865 12.620341 11.574389 5.819620 3.488078 40 H 12.666483 11.238255 10.561230 4.852355 3.491369 41 H 10.204725 8.823991 8.117622 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977835 3.228980 2.076943 4.571160 11.834263 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842667 4.974043 4.736830 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827948 24 C 9.020054 7.602977 5.681662 4.787967 5.746612 25 C 10.384104 9.028332 7.001457 6.157608 7.021813 26 C 11.491305 9.995207 8.120737 7.290044 8.227433 27 C 12.757797 11.318306 9.356519 8.550089 9.423756 28 C 13.023183 11.758539 9.614961 8.834608 9.578705 29 C 12.064044 10.956020 8.696538 7.932781 8.571661 30 C 10.720475 9.585857 7.355254 6.559551 7.241484 31 C 14.397070 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834466 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463636 9.829892 8.164810 7.335738 8.364065 39 H 13.625100 12.102626 10.237487 9.437017 10.354071 40 H 12.455589 11.497423 9.149016 8.428144 8.946261 41 H 10.016373 9.044146 6.719618 5.949650 6.509194 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061661 5.468436 4.279991 23 C 6.408859 7.594044 8.192723 7.764849 6.644482 24 C 6.519520 7.596150 7.962539 7.366989 6.288568 25 C 7.823658 8.809549 9.055697 8.400708 7.402345 26 C 8.937725 9.958495 10.299215 9.716191 8.710703 27 C 10.163333 11.120272 11.369762 10.743387 9.795634 28 C 10.406219 11.262430 11.340557 10.619167 9.752832 29 C 9.473530 10.266924 10.229622 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358824 31 C 11.765627 12.573248 12.590056 11.849694 11.036640 32 H 4.998293 5.238406 5.487044 5.389344 5.084798 33 H 4.298371 5.445181 6.348253 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265072 8.455538 9.133470 8.777424 7.672721 38 H 8.977496 10.066422 10.546155 10.052874 9.004647 39 H 11.041158 12.021409 12.331919 11.749523 10.791333 40 H 9.894612 10.590920 10.412864 9.552586 8.817900 41 H 7.491143 8.275771 8.192074 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471142 5.547506 4.970242 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226280 8.671581 34 H 3.871154 4.583455 6.218040 6.559865 7.927886 35 H 6.001878 7.050693 9.126750 8.863407 9.893411 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238672 2.942565 38 H 6.206455 4.843945 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103111 5.912483 7.107362 43 H 2.774749 3.498381 5.227463 5.401929 6.716460 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630339 33 H 9.524550 10.875754 11.432063 10.739868 9.370669 34 H 8.925883 10.206837 10.590847 9.772325 8.428681 35 H 11.131287 12.154805 12.072747 10.946681 9.804968 36 H 6.253651 7.325371 7.313212 6.220975 4.921856 37 H 2.885789 4.219177 5.267758 5.307464 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313251 9.463152 9.570178 8.548668 7.261372 43 H 7.728332 8.978123 9.333053 8.520565 7.195146 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218760 3.846253 0.000000 35 H 13.277886 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599375 10.693907 7.232790 6.964318 10.051236 38 H 4.576851 12.497793 9.255609 8.835358 11.406572 39 H 2.671842 14.632221 11.594142 11.015863 13.117242 40 H 2.674210 13.300928 11.368313 10.294085 11.072100 41 H 4.594478 10.880488 8.940866 7.885350 8.953254 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707467 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544384 6.333043 4.960388 4.305216 0.000000 41 H 4.111609 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078032 8.488065 10.397809 8.884591 43 H 3.317051 6.056960 7.692561 9.801922 9.050155 41 42 43 41 H 0.000000 42 H 6.518581 0.000000 43 H 6.679014 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961839941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000039 0.000022 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3265 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1950 1844. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000772 0.000000119 0.000000305 2 9 -0.000001448 -0.000001362 0.000000718 3 9 -0.000001190 -0.000000078 -0.000000559 4 8 -0.000000097 -0.000000110 0.000000074 5 1 -0.000000081 -0.000000358 0.000000354 6 7 -0.000001087 0.000000023 -0.000000635 7 7 -0.000001346 0.000000050 -0.000000816 8 7 -0.000000855 0.000000185 -0.000000657 9 7 0.000000469 0.000000193 0.000000062 10 7 0.000002099 0.000000675 0.000000398 11 6 -0.000001468 -0.000000033 -0.000000802 12 6 -0.000000706 0.000000134 -0.000000523 13 6 -0.000000558 0.000000265 -0.000000633 14 6 -0.000000416 -0.000000046 -0.000000190 15 6 -0.000000894 -0.000000436 -0.000000033 16 6 -0.000000955 -0.000000740 0.000000298 17 6 -0.000001380 -0.000001046 0.000000409 18 6 -0.000001729 -0.000001054 0.000000224 19 6 -0.000001681 -0.000000741 -0.000000125 20 6 -0.000001270 -0.000000431 -0.000000234 21 6 -0.000000179 0.000000044 -0.000000155 22 6 0.000000297 0.000000089 0.000000071 23 6 0.000001183 0.000000231 0.000000389 24 6 0.000000959 0.000000255 0.000000233 25 6 0.000001209 0.000000357 0.000000283 26 6 0.000001715 0.000000440 0.000000466 27 6 0.000001945 0.000000519 0.000000493 28 6 0.000001671 0.000000509 0.000000348 29 6 0.000001168 0.000000435 0.000000157 30 6 0.000000941 0.000000345 0.000000129 31 6 0.000001897 0.000000622 0.000000418 32 1 -0.000001848 -0.000000106 -0.000000911 33 1 -0.000000325 0.000000169 -0.000000377 34 1 -0.000000705 -0.000000746 0.000000447 35 1 -0.000002026 -0.000001330 0.000000356 36 1 -0.000000411 0.000000069 -0.000000299 37 1 0.000001565 0.000000282 0.000000560 38 1 0.000001940 0.000000455 0.000000574 39 1 0.000002341 0.000000604 0.000000633 40 1 0.000000945 0.000000426 0.000000059 41 1 0.000000541 0.000000267 0.000000003 42 1 -0.000000784 0.000000349 -0.000000827 43 1 -0.000000223 0.000000505 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000008 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 105 DE= 1.09D-11 DEPred=-1.21D-11 R=-9.05D-01 Trust test=-9.05D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00078 0.00262 0.00373 0.00450 0.00627 Eigenvalues --- 0.01152 0.01508 0.01544 0.01711 0.01798 Eigenvalues --- 0.01810 0.01840 0.01926 0.02071 0.02075 Eigenvalues --- 0.02080 0.02124 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02199 0.02211 0.02217 0.02275 Eigenvalues --- 0.02406 0.02461 0.02466 0.02515 0.02529 Eigenvalues --- 0.02645 0.04280 0.04530 0.04970 0.05504 Eigenvalues --- 0.05656 0.06316 0.06622 0.07105 0.07406 Eigenvalues --- 0.07643 0.08460 0.09358 0.11788 0.12692 Eigenvalues --- 0.15074 0.15667 0.15787 0.15945 0.15979 Eigenvalues --- 0.16001 0.16009 0.16012 0.16061 0.16134 Eigenvalues --- 0.16203 0.16412 0.18806 0.21087 0.22049 Eigenvalues --- 0.22702 0.23001 0.23201 0.23661 0.23744 Eigenvalues --- 0.23815 0.24254 0.24696 0.24823 0.24981 Eigenvalues --- 0.25078 0.25401 0.25863 0.26010 0.26392 Eigenvalues --- 0.27700 0.28840 0.32147 0.33812 0.34349 Eigenvalues --- 0.34441 0.34796 0.35013 0.35237 0.35344 Eigenvalues --- 0.35367 0.35399 0.35450 0.35584 0.35848 Eigenvalues --- 0.35882 0.36101 0.36340 0.36850 0.40237 Eigenvalues --- 0.40507 0.41066 0.41430 0.42106 0.42501 Eigenvalues --- 0.43297 0.44493 0.44905 0.45765 0.46140 Eigenvalues --- 0.46655 0.46671 0.46915 0.47530 0.48848 Eigenvalues --- 0.49582 0.50975 0.51721 0.52427 0.52556 Eigenvalues --- 0.54216 0.54332 0.54845 0.55791 0.57253 Eigenvalues --- 0.60325 0.66965 1.26922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.41537538D-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= 7.83130459D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 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2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 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0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-2.172551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199682 5.353760 7.722905 2 9 0 -0.353526 7.414106 1.484386 3 9 0 2.963309 10.151449 4.811896 4 8 0 2.740280 5.924218 5.048017 5 1 0 1.794835 5.733456 4.986843 6 7 0 5.151502 6.093411 1.618919 7 7 0 4.904627 8.153383 2.518817 8 7 0 4.749090 7.200260 3.462764 9 7 0 1.888318 7.724064 8.746887 10 7 0 -0.113423 9.155272 15.937383 11 6 0 5.144336 7.439330 1.434986 12 6 0 4.894516 5.982191 2.908580 13 6 0 4.423724 7.547768 4.821983 14 6 0 2.926512 7.315733 5.137600 15 6 0 2.019884 8.094268 4.129287 16 6 0 1.196832 7.390915 3.244516 17 6 0 0.432050 8.102546 2.332742 18 6 0 0.409434 9.498736 2.320017 19 6 0 1.253614 10.187262 3.171578 20 6 0 2.052426 9.486095 4.033087 21 6 0 2.575593 7.839578 6.472956 22 6 0 2.212811 7.118830 7.595199 23 6 0 1.762090 5.501671 9.342434 24 6 0 1.641636 6.846400 9.726003 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062482 6.428580 12.129247 27 6 0 0.707160 6.896656 13.383987 28 6 0 0.552434 8.273068 13.593222 29 6 0 0.757214 9.172981 12.538530 30 6 0 1.111771 8.694499 11.288485 31 6 0 0.185238 8.759839 14.886355 32 1 0 5.327070 7.908266 0.477484 33 1 0 4.806022 5.068106 3.477519 34 1 0 1.175387 6.308200 3.204910 35 1 0 -0.315158 9.996469 1.675676 36 1 0 2.591973 8.917315 6.599777 37 1 0 1.604536 4.619033 9.947619 38 1 0 1.182050 5.359789 11.989187 39 1 0 0.550223 6.202917 14.202489 40 1 0 0.637066 10.238038 12.704113 41 1 0 1.271652 9.382214 10.465769 42 1 0 4.678253 8.595890 4.964096 43 1 0 5.011950 6.930229 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048619 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820482 5.662832 5.608116 4.195394 4.768616 7 N 6.499012 5.409690 3.608213 4.006299 4.649516 8 N 5.296966 5.476897 3.703875 2.859481 3.633449 9 N 2.600736 7.606961 4.746784 4.200824 4.255489 10 N 9.342355 14.559480 11.585988 11.711603 11.630331 11 C 7.249725 5.498141 4.849328 4.596634 5.171542 12 C 5.552908 5.623224 4.973418 3.036657 3.740196 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464174 2.521801 16 C 5.021123 2.345679 3.632860 2.790348 2.477999 17 C 6.303508 1.345655 4.092857 4.176812 3.809728 18 C 7.041095 2.371933 3.627365 5.064781 4.817534 19 C 6.706144 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873011 2.392943 2.693299 22 C 1.769733 6.634403 4.184113 2.862422 2.982865 23 C 1.684113 8.359555 6.602208 4.424638 4.361876 24 C 2.559647 8.498660 6.067836 4.892954 4.870499 25 C 3.989777 9.719733 7.073191 6.352115 6.306128 26 C 4.675928 10.783756 8.427130 7.294738 7.213423 27 C 6.054419 11.957981 9.442703 8.635254 8.546818 28 C 6.759911 12.173023 9.297975 9.128214 9.058860 29 C 6.313272 11.248177 8.094760 8.402071 8.362713 30 C 5.005742 9.995343 6.891815 7.019256 6.996074 31 C 8.183787 13.480135 10.542722 10.552814 10.476170 32 H 8.294708 5.790268 5.422763 5.614062 6.127054 33 H 4.989780 6.008097 5.569249 2.732523 3.433365 34 H 4.729949 2.553586 4.533170 2.448137 1.972139 35 H 8.027961 2.589722 4.539631 6.106686 5.795617 36 H 3.756892 6.091209 2.203973 3.374698 3.657040 37 H 2.417307 9.125391 7.670042 5.196107 5.087971 38 H 4.385974 10.813374 8.811720 7.136281 7.039031 39 H 6.739940 12.807572 10.468866 9.416921 9.311154 40 H 7.149152 11.611982 8.228365 9.035948 9.010435 41 H 4.961147 9.337017 5.951446 6.592923 6.603467 42 H 4.926028 6.230874 2.320337 3.301608 4.063021 43 H 3.913077 6.722327 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933346 6.031612 0.000000 10 N 15.559976 14.361147 13.530788 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521211 12 C 1.319711 2.205922 1.346091 6.793907 14.314245 13 C 3.592274 2.429529 1.440174 4.675920 12.112881 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484686 3.304368 2.948231 4.634284 12.046073 16 C 4.468277 3.854314 3.564059 5.555647 12.881716 17 C 5.178745 4.476735 4.552791 6.588263 13.656208 18 C 5.880050 4.696409 5.041972 6.829437 13.631728 19 C 5.862073 4.229972 4.607095 6.128153 12.880201 20 C 5.190644 3.493449 3.580825 5.035036 12.104239 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455233 7.966735 6.810132 2.304266 7.769151 24 C 8.866283 8.018657 7.000690 1.337840 6.855097 25 C 10.289014 9.327624 8.364668 2.436104 5.384586 26 C 11.282704 10.492730 9.449576 3.714922 4.829027 27 C 12.602151 11.715375 10.717277 4.856175 3.506357 28 C 13.011006 11.899511 11.017669 5.056971 2.591668 29 C 12.166816 10.891982 10.109215 4.213705 3.508636 30 C 10.797482 9.570040 8.758126 2.829222 4.829665 31 C 14.415217 13.251280 12.399978 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005502 34 H 4.286140 4.216949 3.692373 5.764238 13.110405 35 H 6.717251 5.599466 6.054674 7.747332 14.287919 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171805 8.863934 7.655344 3.341183 7.707537 38 H 11.128217 10.552235 9.423959 4.074448 5.627806 39 H 13.398881 12.620355 11.574407 5.819621 3.488078 40 H 12.666475 11.238244 10.561220 4.852354 3.491369 41 H 10.204715 8.823978 8.117609 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780515 11.986913 43 H 3.977836 3.228979 2.076943 4.571167 11.834273 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342756 3.971174 3.595252 2.565387 1.398191 17 C 4.842671 4.974043 4.736831 3.835185 2.397678 18 C 5.238676 5.729612 5.116702 4.363480 2.799917 19 C 5.069970 5.568479 4.443014 3.861284 2.425902 20 C 4.527613 4.649660 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829698 5.517961 3.572513 2.566697 3.605724 23 C 8.815999 7.171992 5.630744 4.725180 5.827943 24 C 9.020058 7.602983 5.681668 4.787967 5.746606 25 C 10.384107 9.028338 7.001463 6.157608 7.021807 26 C 11.491316 9.995221 8.120753 7.290046 8.227423 27 C 12.757807 11.318319 9.356532 8.550091 9.423746 28 C 13.023186 11.758544 9.614966 8.834607 9.578698 29 C 12.064040 10.956019 8.696534 7.932779 8.571658 30 C 10.720470 9.585854 7.355249 6.559549 7.241483 31 C 14.397073 13.166614 10.987514 10.229284 10.932677 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367529 4.164735 34 H 4.490506 3.745132 3.834469 2.795864 2.181212 35 H 6.033487 6.691426 6.192931 5.447907 3.884714 36 H 5.947609 5.248008 2.896813 2.194298 2.666086 37 H 9.641015 7.888614 6.541976 5.670635 6.789901 38 H 11.463654 9.829914 8.164834 7.335742 8.364053 39 H 13.625114 12.102644 10.237506 9.437020 10.354058 40 H 12.455579 11.497416 9.149006 8.428140 8.946260 41 H 10.016362 9.044136 6.719603 5.949646 6.509198 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476011 5.642008 6.061655 5.468432 4.279989 23 C 6.408850 7.594033 8.192713 7.764842 6.644478 24 C 6.519511 7.596138 7.962528 7.366981 6.288564 25 C 7.823648 8.809535 9.055683 8.400699 7.402340 26 C 8.937705 9.958469 10.299190 9.716174 8.710693 27 C 10.163313 11.120245 11.369736 10.743370 9.795624 28 C 10.406207 11.262414 11.340541 10.619155 9.752825 29 C 9.473527 10.266921 10.229618 9.434774 8.609191 30 C 8.149356 9.000987 9.031805 8.254250 7.358822 31 C 11.765614 12.573231 12.590039 11.849681 11.036632 32 H 4.998298 5.238411 5.487045 5.389343 5.084796 33 H 4.298369 5.445179 6.348250 6.238506 5.235415 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265063 8.455527 9.133460 8.777417 7.672717 38 H 8.977470 10.066387 10.546121 10.052853 9.004637 39 H 11.041133 12.021375 12.331885 11.749501 10.791321 40 H 9.894615 10.590924 10.412868 9.552587 8.817899 41 H 7.491152 8.275784 8.192086 7.338504 6.480724 42 H 4.065613 5.019727 5.101873 4.180160 2.924758 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597046 7.809205 9.853330 10.012247 11.356744 33 H 4.650646 5.280672 6.621988 7.226287 8.671589 34 H 3.871152 4.583449 6.218031 6.559856 7.927875 35 H 6.001876 7.050687 9.126738 8.863394 9.893396 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206458 4.843948 2.713279 2.746494 2.167053 39 H 8.156377 6.874546 5.057718 4.652330 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474656 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103117 5.912489 7.107368 43 H 2.774750 3.498387 5.227473 5.401939 6.716471 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495589 13.745717 13.962550 12.959626 11.630334 33 H 9.524567 10.875770 11.432070 10.739868 9.370668 34 H 8.925863 10.206817 10.590836 9.772323 8.428681 35 H 11.131256 12.154774 12.072727 10.946676 9.804966 36 H 6.253653 7.325373 7.313210 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313267 9.463167 9.570183 8.548662 7.261365 43 H 7.728357 8.978146 9.333063 8.520562 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850761 4.163917 0.000000 34 H 11.976939 5.218768 3.846253 0.000000 35 H 13.277865 6.134411 7.332250 4.261878 0.000000 36 H 8.630443 6.780959 5.428344 4.509914 5.819172 37 H 6.599378 10.693912 7.232798 6.964308 10.051223 38 H 4.576850 12.497809 9.255633 8.835330 11.406531 39 H 2.671842 14.632233 11.594163 11.015837 13.117202 40 H 2.674210 13.300918 11.368308 10.294089 11.072105 41 H 4.594478 10.880476 8.940857 7.885359 8.953268 42 H 10.893359 4.585137 3.830339 4.538539 6.140805 43 H 10.707477 5.131678 2.760713 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609812 2.212513 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544378 6.333046 4.960388 4.305216 0.000000 41 H 4.111602 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078038 8.488091 10.397830 8.884576 43 H 3.317051 6.056970 7.692599 9.801952 9.050143 41 42 43 41 H 0.000000 42 H 6.518561 0.000000 43 H 6.678995 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963307660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000033 -0.000019 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2675 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000730 0.000000130 0.000000290 2 9 -0.000001450 -0.000001367 0.000000704 3 9 -0.000001228 -0.000000111 -0.000000602 4 8 -0.000000086 -0.000000137 0.000000066 5 1 -0.000000071 -0.000000345 0.000000371 6 7 -0.000001084 -0.000000021 -0.000000618 7 7 -0.000001381 0.000000077 -0.000000859 8 7 -0.000000819 0.000000126 -0.000000669 9 7 0.000000469 0.000000160 0.000000041 10 7 0.000002103 0.000000681 0.000000417 11 6 -0.000001449 0.000000026 -0.000000789 12 6 -0.000000722 0.000000127 -0.000000503 13 6 -0.000000572 0.000000261 -0.000000569 14 6 -0.000000458 -0.000000016 -0.000000175 15 6 -0.000000843 -0.000000461 0.000000021 16 6 -0.000000979 -0.000000719 0.000000262 17 6 -0.000001391 -0.000001050 0.000000409 18 6 -0.000001728 -0.000001107 0.000000196 19 6 -0.000001652 -0.000000691 -0.000000080 20 6 -0.000001243 -0.000000386 -0.000000205 21 6 -0.000000180 0.000000007 -0.000000156 22 6 0.000000344 0.000000147 0.000000053 23 6 0.000001204 0.000000247 0.000000396 24 6 0.000000916 0.000000262 0.000000279 25 6 0.000001219 0.000000352 0.000000277 26 6 0.000001734 0.000000453 0.000000436 27 6 0.000001962 0.000000556 0.000000501 28 6 0.000001680 0.000000517 0.000000320 29 6 0.000001141 0.000000424 0.000000189 30 6 0.000000929 0.000000312 0.000000133 31 6 0.000001894 0.000000611 0.000000386 32 1 -0.000001843 -0.000000108 -0.000000926 33 1 -0.000000325 0.000000188 -0.000000384 34 1 -0.000000710 -0.000000760 0.000000449 35 1 -0.000002047 -0.000001321 0.000000347 36 1 -0.000000416 0.000000058 -0.000000299 37 1 0.000001569 0.000000281 0.000000567 38 1 0.000001961 0.000000451 0.000000566 39 1 0.000002351 0.000000602 0.000000641 40 1 0.000000936 0.000000414 0.000000055 41 1 0.000000530 0.000000273 -0.000000008 42 1 -0.000000767 0.000000353 -0.000000831 43 1 -0.000000225 0.000000503 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 106 DE= -3.09D-11 DEPred=-2.17D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00075 0.00255 0.00382 0.00449 0.00641 Eigenvalues --- 0.01156 0.01507 0.01540 0.01712 0.01799 Eigenvalues --- 0.01813 0.01840 0.01957 0.02074 0.02075 Eigenvalues --- 0.02088 0.02122 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02396 0.02456 0.02465 0.02514 0.02539 Eigenvalues --- 0.02671 0.04285 0.04543 0.04967 0.05512 Eigenvalues --- 0.05663 0.06368 0.06634 0.07047 0.07406 Eigenvalues --- 0.07633 0.08519 0.09375 0.11596 0.12693 Eigenvalues --- 0.15040 0.15665 0.15812 0.15939 0.15984 Eigenvalues --- 0.16001 0.16009 0.16012 0.16061 0.16136 Eigenvalues --- 0.16188 0.16446 0.18805 0.21081 0.22051 Eigenvalues --- 0.22698 0.23018 0.23211 0.23664 0.23793 Eigenvalues --- 0.23844 0.24259 0.24673 0.24831 0.24986 Eigenvalues --- 0.25094 0.25375 0.25871 0.26018 0.26396 Eigenvalues --- 0.27706 0.28837 0.32167 0.33722 0.34342 Eigenvalues --- 0.34430 0.34772 0.35013 0.35239 0.35345 Eigenvalues --- 0.35369 0.35404 0.35451 0.35587 0.35848 Eigenvalues --- 0.35884 0.36100 0.36313 0.36806 0.40262 Eigenvalues --- 0.40558 0.41106 0.41455 0.42120 0.42499 Eigenvalues --- 0.43283 0.44458 0.44920 0.45766 0.46175 Eigenvalues --- 0.46665 0.46711 0.46938 0.47515 0.48845 Eigenvalues --- 0.49617 0.50865 0.51764 0.52423 0.52617 Eigenvalues --- 0.54213 0.54345 0.54814 0.55798 0.57257 Eigenvalues --- 0.60255 0.66695 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.07300842D-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= 7.51696636D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56710 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10503 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03760 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33329 -0.00000 0.00000 -0.00000 -0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00001 -0.00001 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00001 -0.00001 -2.17861 D44 1.02085 -0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 -0.00000 0.00000 0.00001 0.00001 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22987 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02806 0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11566 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00001 0.00001 0.00115 D79 -3.09000 0.00000 0.00000 0.00007 0.00007 -3.08993 D80 0.05219 0.00000 0.00000 0.00007 0.00007 0.05226 D81 0.06221 0.00000 0.00000 0.00007 0.00007 0.06229 D82 -3.07878 0.00000 0.00000 0.00007 0.00007 -3.07871 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.134238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199650 5.353763 7.722899 2 9 0 -0.353500 7.414141 1.484344 3 9 0 2.963315 10.151451 4.811901 4 8 0 2.740246 5.924221 5.048013 5 1 0 1.794800 5.733469 4.986837 6 7 0 5.151502 6.093390 1.618937 7 7 0 4.904638 8.153364 2.518832 8 7 0 4.749084 7.200242 3.462778 9 7 0 1.888302 7.724067 8.746886 10 7 0 -0.113393 9.155259 15.937400 11 6 0 5.144350 7.439309 1.435004 12 6 0 4.894503 5.982172 2.908595 13 6 0 4.423710 7.547753 4.821994 14 6 0 2.926492 7.315734 5.137598 15 6 0 2.019882 8.094279 4.129276 16 6 0 1.196836 7.390934 3.244494 17 6 0 0.432070 8.102573 2.332712 18 6 0 0.409466 9.498763 2.319988 19 6 0 1.253641 10.187281 3.171561 20 6 0 2.052437 9.486106 4.033080 21 6 0 2.575570 7.839581 6.472953 22 6 0 2.212787 7.118834 7.595195 23 6 0 1.762069 5.501673 9.342431 24 6 0 1.641624 6.846403 9.726003 25 6 0 1.267528 7.319211 11.067519 26 6 0 1.062569 6.428584 12.129269 27 6 0 0.707255 6.896656 13.384013 28 6 0 0.552449 8.273061 13.593232 29 6 0 0.757142 9.172971 12.538520 30 6 0 1.111691 8.694493 11.288472 31 6 0 0.185260 8.759829 14.886368 32 1 0 5.327097 7.908242 0.477503 33 1 0 4.805995 5.068088 3.477534 34 1 0 1.175383 6.308220 3.204886 35 1 0 -0.315112 9.996503 1.675637 36 1 0 2.591955 8.917318 6.599775 37 1 0 1.604510 4.619037 9.947616 38 1 0 1.182206 5.359798 11.989223 39 1 0 0.550387 6.202919 14.202531 40 1 0 0.636931 10.238024 12.704090 41 1 0 1.271505 9.382205 10.465740 42 1 0 4.678248 8.595873 4.964110 43 1 0 5.011923 6.930208 5.505250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048639 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791795 4.439291 4.573248 0.966435 0.000000 6 N 6.820472 5.662821 5.608124 4.195395 4.768621 7 N 6.499003 5.409679 3.608220 4.006298 4.649520 8 N 5.296955 5.476889 3.703881 2.859481 3.633452 9 N 2.600736 7.606987 4.746784 4.200823 4.255490 10 N 9.342353 14.559532 11.585994 11.711601 11.630334 11 C 7.249716 5.498129 4.849336 4.596634 5.171547 12 C 5.552896 5.623216 4.973424 3.036658 3.740201 13 C 4.263248 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522928 3.618176 2.363896 2.464174 2.521804 16 C 5.021137 2.345679 3.632860 2.790348 2.478005 17 C 6.303524 1.345655 4.092857 4.176811 3.809733 18 C 7.041111 2.371933 3.627365 5.064781 4.817538 19 C 6.706155 3.622142 2.369595 4.889248 4.839888 20 C 5.541904 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800575 2.873010 2.392943 2.693297 22 C 1.769734 6.634421 4.184112 2.862421 2.982865 23 C 1.684113 8.359587 6.602206 4.424635 4.361880 24 C 2.559647 8.498694 6.067835 4.892952 4.870501 25 C 3.989777 9.719773 7.073192 6.352114 6.306131 26 C 4.675927 10.783831 8.427126 7.294736 7.213438 27 C 6.054417 11.958056 9.442701 8.635252 8.546831 28 C 6.759910 12.173071 9.297978 9.128213 9.058863 29 C 6.313271 11.248192 8.094768 8.402070 8.362705 30 C 5.005741 9.995350 6.891823 7.019254 6.996064 31 C 8.183785 13.480185 10.542727 10.552813 10.476172 32 H 8.294700 5.790254 5.422772 5.614063 6.127059 33 H 4.989767 6.008091 5.569254 2.732524 3.433369 34 H 4.729964 2.553587 4.533170 2.448136 1.972147 35 H 8.027979 2.589722 4.539631 6.106686 5.795622 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125425 7.670041 5.196105 5.087976 38 H 4.385971 10.813473 8.811711 7.136278 7.039056 39 H 6.739938 12.807668 10.468862 9.416919 9.311174 40 H 7.149151 11.611976 8.228378 9.035948 9.010420 41 H 4.961147 9.336991 5.951459 6.592922 6.603446 42 H 4.926017 6.230870 2.320342 3.301608 4.063022 43 H 3.913059 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933342 6.031605 0.000000 10 N 15.559966 14.361142 13.530778 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521206 12 C 1.319711 2.205922 1.346091 6.793900 14.314232 13 C 3.592274 2.429529 1.440174 4.675912 12.112870 14 C 4.338868 3.387125 2.477943 3.777768 11.369278 15 C 4.484686 3.304366 2.948230 4.634295 12.046092 16 C 4.468270 3.854306 3.564053 5.555666 12.881747 17 C 5.178738 4.476727 4.552785 6.588286 13.656252 18 C 5.880046 4.696404 5.041968 6.829460 13.631775 19 C 5.862074 4.229971 4.607095 6.128169 12.880236 20 C 5.190647 3.493451 3.580827 5.035046 12.104260 21 C 5.765942 4.599792 3.767501 2.378330 9.926595 22 C 6.738194 5.838303 4.849361 1.340891 8.896657 23 C 8.455220 7.966724 6.810118 2.304266 7.769148 24 C 8.866273 8.018649 7.000678 1.337840 6.855097 25 C 10.289004 9.327616 8.364656 2.436105 5.384585 26 C 11.282678 10.492705 9.449546 3.714920 4.829027 27 C 12.602126 11.715353 10.717250 4.856174 3.506357 28 C 13.010995 11.899505 11.017658 5.056972 2.591668 29 C 12.166821 10.891991 10.109221 4.213708 3.508636 30 C 10.797488 9.570050 8.758134 2.829225 4.829665 31 C 14.415207 13.251274 12.399968 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957785 16.436617 33 H 2.150582 3.232300 2.132965 6.582798 14.005485 34 H 4.286130 4.216938 3.692364 5.764256 13.110434 35 H 6.717245 5.599458 6.054670 7.747359 14.287976 36 H 6.271730 4.752497 4.176398 2.555202 9.724544 37 H 9.171792 8.863924 7.655331 3.341183 7.707530 38 H 11.128176 10.552195 9.423912 4.074444 5.627807 39 H 13.398847 12.620323 11.574369 5.819620 3.488078 40 H 12.666490 11.238266 10.561239 4.852358 3.491369 41 H 10.204735 8.824005 8.117635 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986902 43 H 3.977836 3.228980 2.076943 4.571151 11.834250 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258820 1.547610 0.000000 15 C 4.177366 3.770212 2.560651 1.563581 0.000000 16 C 4.342748 3.971168 3.595248 2.565386 1.398191 17 C 4.842662 4.974037 4.736828 3.835185 2.397678 18 C 5.238670 5.729609 5.116700 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425902 20 C 4.527616 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422082 22 C 6.829695 5.517955 3.572506 2.566697 3.605732 23 C 8.815989 7.171977 5.630730 4.725179 5.827954 24 C 9.020050 7.602971 5.681654 4.787966 5.746619 25 C 10.384099 9.028325 7.001449 6.157608 7.021822 26 C 11.491293 9.995190 8.120719 7.290042 8.227447 27 C 12.757786 11.318291 9.356502 8.550088 9.423770 28 C 13.023179 11.758532 9.614954 8.834608 9.578715 29 C 12.064048 10.956022 8.696541 7.932784 8.571667 30 C 10.720479 9.585859 7.355258 6.559553 7.241489 31 C 14.397067 13.166601 10.987502 10.229285 10.932695 32 H 1.081713 3.131628 4.452041 5.275458 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164736 34 H 4.490495 3.745123 3.834463 2.795862 2.181211 35 H 6.033479 6.691422 6.192929 5.447907 3.884714 36 H 5.947612 5.248011 2.896815 2.194298 2.666088 37 H 9.641004 7.888600 6.541962 5.670634 6.789913 38 H 11.463616 9.829868 8.164782 7.335734 8.364081 39 H 13.625084 12.102606 10.237464 9.437015 10.354087 40 H 12.455599 11.497431 9.149026 8.428148 8.946264 41 H 10.016385 9.044157 6.719634 5.949654 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539087 4.669620 4.969106 4.261265 2.989598 22 C 4.476025 5.642024 6.061670 5.468443 4.279995 23 C 6.408871 7.594059 8.192738 7.764859 6.644488 24 C 6.519533 7.596166 7.962556 7.367001 6.288575 25 C 7.823673 8.809569 9.055718 8.400724 7.402354 26 C 8.937750 9.958529 10.299250 9.716215 8.710715 27 C 10.163358 11.120307 11.369797 10.743413 9.795648 28 C 10.406237 11.262454 11.340583 10.619186 9.752843 29 C 9.473538 10.266935 10.229635 9.434789 8.609202 30 C 8.149362 9.000995 9.031815 8.254260 7.358830 31 C 11.765645 12.573273 12.590083 11.849715 11.036652 32 H 4.998290 5.238401 5.487039 5.389342 5.084799 33 H 4.298366 5.445175 6.348248 6.238507 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399130 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941334 4.851468 4.839206 3.893140 2.683752 37 H 7.265085 8.455555 9.133486 8.777435 7.672727 38 H 8.977528 10.066465 10.546197 10.052903 9.004662 39 H 11.041189 12.021452 12.331962 11.749553 10.791349 40 H 9.894614 10.590921 10.412869 9.552592 8.817906 41 H 7.491137 8.275764 8.192068 7.338495 6.480723 42 H 4.065610 5.019723 5.101871 4.180160 2.924759 43 H 4.458494 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792918 29 C 6.471145 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853321 10.012241 11.356738 33 H 4.650645 5.280665 6.621971 7.226273 8.671573 34 H 3.871157 4.583462 6.218052 6.559878 7.927900 35 H 6.001883 7.050704 9.126768 8.863428 9.893437 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206450 4.843943 2.713278 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952548 6.189788 5.916055 4.624014 3.405215 41 H 4.474665 3.774770 4.069521 2.667301 2.148976 42 H 2.696264 3.896505 6.103103 5.912475 7.107354 43 H 2.774747 3.498374 5.227449 5.401916 6.716447 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495569 13.745699 13.962546 12.959636 11.630344 33 H 9.524532 10.875737 11.432054 10.739867 9.370670 34 H 8.925908 10.206862 10.590863 9.772331 8.428685 35 H 11.131329 12.154849 12.072779 10.946697 9.804979 36 H 6.253649 7.325371 7.313213 6.220980 4.921861 37 H 2.885788 4.219175 5.267755 5.307460 4.318577 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313230 9.463133 9.570171 8.548673 7.261378 43 H 7.728303 8.978096 9.333039 8.520566 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322502 0.000000 33 H 12.850745 4.163917 0.000000 34 H 11.976968 5.218756 3.846246 0.000000 35 H 13.277920 6.134401 7.332247 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509916 5.819177 37 H 6.599371 10.693903 7.232781 6.964330 10.051255 38 H 4.576851 12.497775 9.255582 8.835391 11.406623 39 H 2.671842 14.632207 11.594120 11.015894 13.117296 40 H 2.674210 13.300939 11.368319 10.294085 11.072105 41 H 4.594478 10.880500 8.940876 7.885343 8.953247 42 H 10.893348 4.585137 3.830339 4.538534 6.140803 43 H 10.707454 5.131678 2.760712 4.516368 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544391 6.333038 4.960388 4.305216 0.000000 41 H 4.111617 4.802824 4.302178 4.958979 2.478976 42 H 2.670458 7.078024 8.488033 10.397783 8.884604 43 H 3.317052 6.056946 7.692518 9.801886 9.050166 41 42 43 41 H 0.000000 42 H 6.518600 0.000000 43 H 6.679033 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167035 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5959917134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000070 0.000040 -0.000023 Rot= 1.000000 -0.000001 0.000000 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2165 428. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000821 0.000000155 0.000000317 2 9 -0.000001458 -0.000001366 0.000000694 3 9 -0.000001251 -0.000000145 -0.000000611 4 8 -0.000000024 -0.000000029 0.000000013 5 1 -0.000000158 -0.000000359 0.000000336 6 7 -0.000001047 0.000000057 -0.000000679 7 7 -0.000001325 0.000000045 -0.000000823 8 7 -0.000000829 0.000000162 -0.000000672 9 7 0.000000490 0.000000220 0.000000048 10 7 0.000002106 0.000000674 0.000000378 11 6 -0.000001512 -0.000000063 -0.000000810 12 6 -0.000000729 0.000000174 -0.000000475 13 6 -0.000000626 0.000000278 -0.000000614 14 6 -0.000000420 -0.000000108 -0.000000164 15 6 -0.000000871 -0.000000438 0.000000020 16 6 -0.000000942 -0.000000751 0.000000313 17 6 -0.000001354 -0.000000967 0.000000430 18 6 -0.000001692 -0.000001077 0.000000243 19 6 -0.000001744 -0.000000819 -0.000000163 20 6 -0.000001173 -0.000000361 -0.000000168 21 6 -0.000000172 0.000000099 -0.000000255 22 6 0.000000244 0.000000024 0.000000116 23 6 0.000001183 0.000000209 0.000000347 24 6 0.000000967 0.000000256 0.000000333 25 6 0.000001210 0.000000391 0.000000241 26 6 0.000001706 0.000000466 0.000000462 27 6 0.000001927 0.000000591 0.000000495 28 6 0.000001679 0.000000506 0.000000337 29 6 0.000001165 0.000000389 0.000000227 30 6 0.000000950 0.000000300 0.000000109 31 6 0.000001893 0.000000611 0.000000423 32 1 -0.000001844 -0.000000111 -0.000000920 33 1 -0.000000331 0.000000150 -0.000000370 34 1 -0.000000721 -0.000000763 0.000000438 35 1 -0.000002039 -0.000001326 0.000000368 36 1 -0.000000412 0.000000080 -0.000000277 37 1 0.000001551 0.000000254 0.000000560 38 1 0.000001919 0.000000439 0.000000582 39 1 0.000002339 0.000000603 0.000000634 40 1 0.000000949 0.000000426 0.000000060 41 1 0.000000549 0.000000276 -0.000000005 42 1 -0.000000770 0.000000367 -0.000000834 43 1 -0.000000206 0.000000481 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002339 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000030 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 107 DE= 2.55D-11 DEPred=-9.13D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00083 0.00264 0.00367 0.00451 0.00633 Eigenvalues --- 0.01153 0.01505 0.01544 0.01711 0.01798 Eigenvalues --- 0.01809 0.01838 0.01932 0.02072 0.02075 Eigenvalues --- 0.02081 0.02122 0.02138 0.02144 0.02181 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02273 Eigenvalues --- 0.02408 0.02464 0.02465 0.02515 0.02534 Eigenvalues --- 0.02648 0.04288 0.04522 0.04964 0.05510 Eigenvalues --- 0.05664 0.06330 0.06628 0.07104 0.07438 Eigenvalues --- 0.07639 0.08518 0.09356 0.11666 0.12692 Eigenvalues --- 0.15077 0.15639 0.15795 0.15940 0.15979 Eigenvalues --- 0.16001 0.16009 0.16013 0.16059 0.16132 Eigenvalues --- 0.16180 0.16421 0.18813 0.21080 0.22050 Eigenvalues --- 0.22705 0.23006 0.23206 0.23660 0.23732 Eigenvalues --- 0.23822 0.24248 0.24709 0.24817 0.24979 Eigenvalues --- 0.25074 0.25394 0.25871 0.25999 0.26402 Eigenvalues --- 0.27709 0.28849 0.32169 0.33751 0.34317 Eigenvalues --- 0.34405 0.34769 0.35014 0.35235 0.35345 Eigenvalues --- 0.35368 0.35403 0.35451 0.35584 0.35850 Eigenvalues --- 0.35880 0.36093 0.36236 0.36798 0.40233 Eigenvalues --- 0.40496 0.41054 0.41458 0.42104 0.42502 Eigenvalues --- 0.43282 0.44434 0.44914 0.45766 0.46130 Eigenvalues --- 0.46662 0.46673 0.46921 0.47570 0.48783 Eigenvalues --- 0.49606 0.50940 0.51722 0.52409 0.52493 Eigenvalues --- 0.54218 0.54288 0.54802 0.55797 0.57235 Eigenvalues --- 0.60247 0.66665 1.26920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.43007821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43513 0.56487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 -0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 -0.00000 0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 -0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 -0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 -0.00000 -0.00000 -0.00000 2.65842 R7 2.56710 -0.00000 -0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 -0.00000 0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 -0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 -0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 0.00000 2.95474 R22 2.79062 0.00000 -0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 0.00000 2.64866 R38 2.61829 0.00000 -0.00000 0.00000 -0.00000 2.61829 R39 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 -0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R46 2.04874 0.00000 -0.00000 0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 0.00000 1.90581 A3 1.78727 -0.00000 -0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 -0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 -0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 -0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 -0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 -0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 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0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 -0.00000 0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 -0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 -0.00000 0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 -0.00000 0.00000 2.19027 A48 2.12411 -0.00000 -0.00000 0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 -0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 -0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 -0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 -0.00000 0.00000 2.12250 A56 2.08002 -0.00000 -0.00000 0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 -0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 -0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 -0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00001 0.00000 0.00001 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 -0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 0.00000 3.13585 D77 -3.13037 0.00000 -0.00000 0.00000 -0.00000 -3.13038 D78 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D79 -3.08993 -0.00000 -0.00004 -0.00000 -0.00004 -3.08997 D80 0.05226 -0.00000 -0.00004 -0.00000 -0.00004 0.05222 D81 0.06229 -0.00000 -0.00004 -0.00000 -0.00004 0.06224 D82 -3.07871 -0.00000 -0.00004 -0.00000 -0.00004 -3.07875 D83 -3.13871 0.00000 0.00000 -0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 -0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 -0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 -0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 -0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 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=-1.077285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199669 5.353761 7.722902 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740266 5.924219 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547761 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253625 10.187271 3.171573 20 6 0 2.052431 9.486100 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762081 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062519 6.428582 12.129256 27 6 0 0.707200 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757182 9.172977 12.538525 30 6 0 1.111736 8.694497 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908253 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315141 9.996484 1.675663 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604525 4.619035 9.947617 38 1 0 1.182117 5.359793 11.989202 39 1 0 0.550292 6.202918 14.202507 40 1 0 0.637007 10.238032 12.704102 41 1 0 1.271588 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608120 4.195394 4.768618 7 N 6.499008 5.409684 3.608216 4.006297 4.649516 8 N 5.296961 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606970 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740199 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303514 1.345655 4.092857 4.176811 3.809730 18 C 7.041100 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184113 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870499 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294737 7.213429 27 C 6.054419 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297976 9.128214 9.058861 29 C 6.313271 11.248180 8.094763 8.402071 8.362709 30 C 5.005742 9.995343 6.891818 7.019255 6.996069 31 C 8.183786 13.480153 10.542724 10.552814 10.476170 32 H 8.294704 5.790261 5.422768 5.614061 6.127054 33 H 4.989775 6.008099 5.569252 2.732525 3.433369 34 H 4.729955 2.553587 4.533170 2.448137 1.972143 35 H 8.027967 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196106 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039041 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611976 8.228370 9.035948 9.010428 41 H 4.961147 9.337003 5.951451 6.592923 6.603457 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880052 4.696407 5.041972 6.829445 13.631744 19 C 5.862077 4.229972 4.607097 6.128158 12.880212 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056972 2.591668 29 C 12.166819 10.891986 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758130 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216943 3.692369 5.764245 13.110416 35 H 6.717253 5.599463 6.054675 7.747341 14.287938 36 H 6.271729 4.752495 4.176397 2.555202 9.724542 37 H 9.171799 8.863930 7.655339 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398867 12.620342 11.574391 5.819621 3.488078 40 H 12.666482 11.238254 10.561229 4.852355 3.491369 41 H 10.204724 8.823990 8.117621 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069972 5.568483 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171986 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028333 7.001457 6.157608 7.021812 26 C 11.491306 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023184 11.758539 9.614962 8.834608 9.578704 29 C 12.064044 10.956020 8.696538 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666087 37 H 9.641010 7.888608 6.541970 5.670634 6.789906 38 H 11.463637 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102628 10.237489 9.437018 10.354070 40 H 12.455588 11.497423 9.149015 8.428143 8.946260 41 H 10.016372 9.044146 6.719617 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261262 2.989596 22 C 4.476016 5.642013 6.061660 5.468435 4.279991 23 C 6.408858 7.594042 8.192722 7.764848 6.644481 24 C 6.519519 7.596148 7.962537 7.366988 6.288568 25 C 7.823657 8.809547 9.055695 8.400707 7.402345 26 C 8.937723 9.958492 10.299213 9.716189 8.710702 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262428 11.340555 10.619165 9.752831 29 C 9.473529 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000987 9.031806 8.254251 7.358824 31 C 11.765625 12.573246 12.590054 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389344 5.084798 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265071 8.455537 9.133469 8.777423 7.672720 38 H 8.977494 10.066419 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749521 10.791332 40 H 9.894612 10.590920 10.412864 9.552586 8.817900 41 H 7.491143 8.275772 8.192075 7.338497 6.480722 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597046 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871154 4.583454 6.218039 6.559864 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524552 10.875756 11.432063 10.739868 9.370669 34 H 8.925881 10.206835 10.590846 9.772325 8.428681 35 H 11.131283 12.154802 12.072744 10.946680 9.804967 36 H 6.253651 7.325372 7.313212 6.220975 4.921856 37 H 2.885789 4.219177 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548668 7.261372 43 H 7.728335 8.978125 9.333054 8.520565 7.195146 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218761 3.846254 0.000000 35 H 13.277883 6.134409 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693908 7.232791 6.964317 10.051234 38 H 4.576851 12.497794 9.255611 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117238 40 H 2.674210 13.300928 11.368313 10.294085 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953255 42 H 10.893355 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802827 4.302178 4.958979 2.478976 42 H 2.670456 7.078033 8.488067 10.397811 8.884590 43 H 3.317051 6.056961 7.692565 9.801924 9.050154 41 42 43 41 H 0.000000 42 H 6.518579 0.000000 43 H 6.679012 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961989771 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000039 -0.000022 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1944 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000774 0.000000110 0.000000301 2 9 -0.000001449 -0.000001362 0.000000716 3 9 -0.000001216 -0.000000096 -0.000000575 4 8 -0.000000109 -0.000000118 0.000000070 5 1 -0.000000065 -0.000000349 0.000000357 6 7 -0.000001088 -0.000000004 -0.000000610 7 7 -0.000001339 0.000000079 -0.000000834 8 7 -0.000000857 0.000000158 -0.000000655 9 7 0.000000468 0.000000166 0.000000079 10 7 0.000002099 0.000000679 0.000000415 11 6 -0.000001471 -0.000000011 -0.000000797 12 6 -0.000000705 0.000000117 -0.000000537 13 6 -0.000000555 0.000000273 -0.000000612 14 6 -0.000000430 -0.000000080 -0.000000157 15 6 -0.000000893 -0.000000392 -0.000000049 16 6 -0.000000959 -0.000000736 0.000000291 17 6 -0.000001390 -0.000001065 0.000000410 18 6 -0.000001746 -0.000001087 0.000000206 19 6 -0.000001648 -0.000000694 -0.000000092 20 6 -0.000001241 -0.000000441 -0.000000215 21 6 -0.000000182 0.000000043 -0.000000126 22 6 0.000000307 0.000000124 0.000000030 23 6 0.000001173 0.000000248 0.000000405 24 6 0.000000962 0.000000265 0.000000231 25 6 0.000001212 0.000000335 0.000000283 26 6 0.000001730 0.000000451 0.000000452 27 6 0.000001962 0.000000506 0.000000486 28 6 0.000001671 0.000000529 0.000000339 29 6 0.000001154 0.000000436 0.000000152 30 6 0.000000924 0.000000342 0.000000140 31 6 0.000001899 0.000000616 0.000000404 32 1 -0.000001846 -0.000000105 -0.000000915 33 1 -0.000000325 0.000000181 -0.000000383 34 1 -0.000000703 -0.000000753 0.000000447 35 1 -0.000002030 -0.000001321 0.000000343 36 1 -0.000000411 0.000000058 -0.000000302 37 1 0.000001568 0.000000286 0.000000555 38 1 0.000001947 0.000000462 0.000000580 39 1 0.000002350 0.000000604 0.000000640 40 1 0.000000937 0.000000419 0.000000056 41 1 0.000000532 0.000000268 -0.000000000 42 1 -0.000000784 0.000000351 -0.000000830 43 1 -0.000000227 0.000000510 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000010 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 108 DE= -3.41D-11 DEPred=-1.08D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00073 0.00255 0.00382 0.00450 0.00636 Eigenvalues --- 0.01157 0.01506 0.01541 0.01710 0.01799 Eigenvalues --- 0.01809 0.01840 0.01950 0.02074 0.02076 Eigenvalues --- 0.02087 0.02122 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02395 0.02458 0.02466 0.02514 0.02545 Eigenvalues --- 0.02662 0.04287 0.04562 0.04964 0.05512 Eigenvalues --- 0.05677 0.06350 0.06648 0.07031 0.07490 Eigenvalues --- 0.07632 0.08519 0.09375 0.11632 0.12681 Eigenvalues --- 0.15012 0.15671 0.15817 0.15944 0.15984 Eigenvalues --- 0.16001 0.16009 0.16014 0.16060 0.16134 Eigenvalues --- 0.16197 0.16462 0.18858 0.21020 0.22050 Eigenvalues --- 0.22705 0.23011 0.23220 0.23667 0.23796 Eigenvalues --- 0.23833 0.24278 0.24699 0.24839 0.24984 Eigenvalues --- 0.25103 0.25387 0.25870 0.26009 0.26411 Eigenvalues --- 0.27731 0.28857 0.32205 0.33806 0.34352 Eigenvalues --- 0.34418 0.34831 0.35018 0.35238 0.35345 Eigenvalues --- 0.35369 0.35403 0.35450 0.35587 0.35850 Eigenvalues --- 0.35885 0.36112 0.36333 0.36869 0.40305 Eigenvalues --- 0.40635 0.41083 0.41370 0.42107 0.42500 Eigenvalues --- 0.43294 0.44472 0.44925 0.45772 0.46198 Eigenvalues --- 0.46664 0.46671 0.46938 0.47570 0.48884 Eigenvalues --- 0.49630 0.50913 0.51736 0.52429 0.52648 Eigenvalues --- 0.54222 0.54299 0.54796 0.55797 0.57246 Eigenvalues --- 0.60301 0.67083 1.26932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.57041516D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67538 0.32462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 0.00000 2.59034 R5 1.82630 -0.00000 -0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 0.00000 2.56709 R8 2.49389 -0.00000 -0.00000 0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 -0.00000 0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 -0.00000 0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 -0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 -0.00000 0.00000 2.19585 R16 2.04414 0.00000 -0.00000 0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 -0.00000 -0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 -0.00000 0.00000 -0.00000 2.06508 R21 2.95474 0.00000 -0.00000 0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 -0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 -0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 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-0.00000 -0.00381 D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.976389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199665 5.353761 7.722902 2 9 0 -0.353511 7.414129 1.484362 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740260 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153370 2.518824 8 7 0 4.749087 7.200249 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423716 7.547759 4.821989 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019883 8.094275 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432062 8.102564 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839580 6.472954 22 6 0 2.212798 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062535 6.428582 12.129260 27 6 0 0.707217 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757168 9.172975 12.538523 30 6 0 1.111721 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908249 0.477494 33 1 0 4.806007 5.068094 3.477529 34 1 0 1.175384 6.308213 3.204896 35 1 0 -0.315132 9.996491 1.675656 36 1 0 2.591964 8.917317 6.599776 37 1 0 1.604521 4.619035 9.947617 38 1 0 1.182146 5.359794 11.989209 39 1 0 0.550322 6.202919 14.202515 40 1 0 0.636981 10.238029 12.704097 41 1 0 1.271561 9.382208 10.465750 42 1 0 4.678251 8.595880 4.964103 43 1 0 5.011935 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820475 5.662827 5.608122 4.195394 4.768618 7 N 6.499006 5.409682 3.608218 4.006297 4.649517 8 N 5.296959 5.476892 3.703880 2.859480 3.633450 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559508 11.585991 11.711602 11.630332 11 C 7.249719 5.498133 4.849334 4.596632 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632859 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064780 4.817536 19 C 6.706150 3.622142 2.369595 4.889247 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359573 6.602207 4.424637 4.361878 24 C 2.559647 8.498679 6.067835 4.892953 4.870500 25 C 3.989777 9.719755 7.073191 6.352114 6.306129 26 C 4.675928 10.783800 8.427128 7.294737 7.213432 27 C 6.054418 11.958025 9.442701 8.635253 8.546826 28 C 6.759910 12.173049 9.297976 9.128214 9.058861 29 C 6.313271 11.248183 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480162 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422770 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433368 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670041 5.196106 5.087974 38 H 4.385973 10.813433 8.811714 7.136280 7.039046 39 H 6.739939 12.807629 10.468863 9.416920 9.311166 40 H 7.149151 11.611975 8.228372 9.035948 9.010425 41 H 4.961147 9.336998 5.951453 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559970 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854308 3.564056 5.555658 12.881733 17 C 5.178743 4.476729 4.552788 6.588276 13.656232 18 C 5.880050 4.696406 5.041971 6.829449 13.631753 19 C 5.862076 4.229972 4.607096 6.128161 12.880219 20 C 5.190648 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838305 4.849364 1.340891 8.896657 23 C 8.455224 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492716 9.449558 3.714921 4.829027 27 C 12.602136 11.715362 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166819 10.891988 10.109220 4.213707 3.508636 30 C 10.797485 9.570047 8.758131 2.829223 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005492 34 H 4.286134 4.216941 3.692367 5.764248 13.110421 35 H 6.717251 5.599462 6.054673 7.747346 14.287949 36 H 6.271730 4.752496 4.176398 2.555202 9.724542 37 H 9.171796 8.863928 7.655336 3.341183 7.707533 38 H 11.128192 10.552211 9.423931 4.074445 5.627806 39 H 13.398861 12.620337 11.574384 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823995 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977835 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974042 4.736829 3.835185 2.397678 18 C 5.238674 5.729613 5.116701 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120733 7.290044 8.227437 27 C 12.757794 11.318302 9.356515 8.550089 9.423760 28 C 13.023183 11.758537 9.614959 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585857 7.355255 6.559551 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932686 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691427 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541968 5.670634 6.789908 38 H 11.463631 9.829886 8.164803 7.335737 8.364069 39 H 13.625096 12.102621 10.237482 9.437017 10.354075 40 H 12.455592 11.497425 9.149019 8.428144 8.946261 41 H 10.016377 9.044149 6.719622 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969102 4.261262 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764851 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400712 7.402347 26 C 8.937731 9.958504 10.299224 9.716197 8.710706 27 C 10.163339 11.120281 11.369770 10.743393 9.795637 28 C 10.406223 11.262436 11.340563 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000989 9.031808 8.254253 7.358825 31 C 11.765631 12.573253 12.590062 11.849699 11.036642 32 H 4.998292 5.238405 5.487042 5.389344 5.084799 33 H 4.298370 5.445180 6.348252 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133474 8.777427 7.672722 38 H 8.977505 10.066434 10.546165 10.052882 9.004651 39 H 11.041166 12.021420 12.331929 11.749530 10.791337 40 H 9.894612 10.590919 10.412864 9.552586 8.817901 41 H 7.491141 8.275768 8.192071 7.338495 6.480722 42 H 4.065611 5.019725 5.101872 4.180160 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559868 7.927889 35 H 6.001879 7.050696 9.126755 8.863412 9.893418 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696265 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959633 11.630340 33 H 9.524546 10.875750 11.432060 10.739868 9.370669 34 H 8.925890 10.206844 10.590851 9.772326 8.428682 35 H 11.131297 12.154816 12.072754 10.946684 9.804970 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267758 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463148 9.570177 8.548670 7.261374 43 H 7.728325 8.978117 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976955 5.218759 3.846251 0.000000 35 H 13.277893 6.134407 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599375 10.693906 7.232787 6.964321 10.051241 38 H 4.576851 12.497788 9.255602 8.835367 11.406585 39 H 2.671842 14.632218 11.594137 11.015871 13.117256 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940868 7.885348 8.953251 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544385 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488057 10.397803 8.884595 43 H 3.317052 6.056956 7.692550 9.801913 9.050158 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679019 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961455106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000012 0.000007 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2904 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000762 0.000000123 0.000000350 2 9 -0.000001449 -0.000001366 0.000000714 3 9 -0.000001178 -0.000000063 -0.000000548 4 8 -0.000000095 -0.000000104 0.000000074 5 1 -0.000000084 -0.000000363 0.000000352 6 7 -0.000001086 0.000000019 -0.000000627 7 7 -0.000001350 0.000000059 -0.000000819 8 7 -0.000000849 0.000000167 -0.000000661 9 7 0.000000471 0.000000139 0.000000066 10 7 0.000002105 0.000000667 0.000000380 11 6 -0.000001467 -0.000000029 -0.000000806 12 6 -0.000000709 0.000000134 -0.000000517 13 6 -0.000000564 0.000000258 -0.000000624 14 6 -0.000000419 -0.000000027 -0.000000177 15 6 -0.000000864 -0.000000505 0.000000001 16 6 -0.000000957 -0.000000730 0.000000291 17 6 -0.000001389 -0.000001064 0.000000409 18 6 -0.000001772 -0.000001154 0.000000181 19 6 -0.000001689 -0.000000515 -0.000000132 20 6 -0.000001236 -0.000000515 -0.000000204 21 6 -0.000000194 0.000000029 -0.000000126 22 6 0.000000297 0.000000114 0.000000070 23 6 0.000001187 0.000000246 0.000000356 24 6 0.000000963 0.000000283 0.000000208 25 6 0.000001212 0.000000347 0.000000279 26 6 0.000001724 0.000000456 0.000000436 27 6 0.000001952 0.000000471 0.000000481 28 6 0.000001680 0.000000494 0.000000311 29 6 0.000001176 0.000000463 0.000000118 30 6 0.000000944 0.000000320 0.000000118 31 6 0.000001870 0.000000658 0.000000514 32 1 -0.000001848 -0.000000104 -0.000000914 33 1 -0.000000323 0.000000173 -0.000000380 34 1 -0.000000706 -0.000000745 0.000000447 35 1 -0.000002029 -0.000001317 0.000000354 36 1 -0.000000410 0.000000057 -0.000000302 37 1 0.000001571 0.000000299 0.000000549 38 1 0.000001934 0.000000461 0.000000578 39 1 0.000002335 0.000000605 0.000000642 40 1 0.000000946 0.000000433 0.000000069 41 1 0.000000543 0.000000266 0.000000013 42 1 -0.000000782 0.000000349 -0.000000830 43 1 -0.000000224 0.000000509 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000000829 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 0.000000022 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 109 DE= 2.82D-11 DEPred=-1.98D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00262 0.00372 0.00449 0.00639 Eigenvalues --- 0.01155 0.01509 0.01543 0.01712 0.01799 Eigenvalues --- 0.01809 0.01841 0.01935 0.02073 0.02075 Eigenvalues --- 0.02083 0.02124 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02199 0.02211 0.02217 0.02277 Eigenvalues --- 0.02408 0.02464 0.02469 0.02516 0.02536 Eigenvalues --- 0.02648 0.04283 0.04530 0.04950 0.05515 Eigenvalues --- 0.05677 0.06363 0.06696 0.07102 0.07519 Eigenvalues --- 0.07645 0.08516 0.09365 0.11665 0.12695 Eigenvalues --- 0.15082 0.15650 0.15798 0.15941 0.15981 Eigenvalues --- 0.16001 0.16009 0.16017 0.16059 0.16135 Eigenvalues --- 0.16187 0.16454 0.18835 0.21178 0.22050 Eigenvalues --- 0.22703 0.23009 0.23209 0.23653 0.23751 Eigenvalues --- 0.23836 0.24267 0.24688 0.24821 0.24979 Eigenvalues --- 0.25076 0.25398 0.25870 0.26000 0.26405 Eigenvalues --- 0.27714 0.28858 0.32167 0.33763 0.34335 Eigenvalues --- 0.34426 0.34794 0.35017 0.35237 0.35345 Eigenvalues --- 0.35368 0.35406 0.35450 0.35585 0.35846 Eigenvalues --- 0.35883 0.36104 0.36256 0.36836 0.40267 Eigenvalues --- 0.40623 0.41164 0.41480 0.42138 0.42502 Eigenvalues --- 0.43280 0.44448 0.44839 0.45767 0.46152 Eigenvalues --- 0.46659 0.46679 0.46920 0.47531 0.48874 Eigenvalues --- 0.49631 0.50927 0.51742 0.52422 0.52591 Eigenvalues --- 0.54229 0.54305 0.54799 0.55806 0.57233 Eigenvalues --- 0.60238 0.66824 1.26943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.29591839D-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= 7.81445330D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.01186 -0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 -0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.86532 -0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76280 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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-3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00005 -0.00005 -3.09000 D80 0.05224 -0.00000 0.00000 -0.00005 -0.00005 0.05219 D81 0.06226 -0.00000 0.00000 -0.00005 -0.00005 0.06221 D82 -3.07874 -0.00000 0.00000 -0.00005 -0.00005 -3.07879 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.869463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199685 5.353760 7.722906 2 9 0 -0.353528 7.414103 1.484389 3 9 0 2.963308 10.151450 4.811895 4 8 0 2.740283 5.924218 5.048017 5 1 0 1.794839 5.733455 4.986843 6 7 0 5.151502 6.093412 1.618918 7 7 0 4.904627 8.153384 2.518815 8 7 0 4.749091 7.200261 3.462763 9 7 0 1.888319 7.724064 8.746887 10 7 0 -0.113424 9.155272 15.937383 11 6 0 5.144335 7.439332 1.434985 12 6 0 4.894517 5.982192 2.908579 13 6 0 4.423725 7.547769 4.821982 14 6 0 2.926514 7.315733 5.137600 15 6 0 2.019884 8.094267 4.129288 16 6 0 1.196832 7.390913 3.244518 17 6 0 0.432048 8.102544 2.332745 18 6 0 0.409431 9.498733 2.320019 19 6 0 1.253611 10.187261 3.171579 20 6 0 2.052425 9.486094 4.033088 21 6 0 2.575595 7.839578 6.472956 22 6 0 2.212812 7.118830 7.595199 23 6 0 1.762091 5.501671 9.342433 24 6 0 1.641636 6.846400 9.726003 25 6 0 1.267530 7.319211 11.067516 26 6 0 1.062475 6.428580 12.129244 27 6 0 0.707152 6.896655 13.383984 28 6 0 0.552433 8.273068 13.593221 29 6 0 0.757221 9.172981 12.538531 30 6 0 1.111777 8.694500 11.288487 31 6 0 0.185236 8.759840 14.886354 32 1 0 5.327068 7.908267 0.477483 33 1 0 4.806023 5.068107 3.477518 34 1 0 1.175387 6.308199 3.204912 35 1 0 -0.315162 9.996465 1.675678 36 1 0 2.591975 8.917315 6.599777 37 1 0 1.604538 4.619033 9.947619 38 1 0 1.182037 5.359788 11.989184 39 1 0 0.550209 6.202916 14.202486 40 1 0 0.637077 10.238039 12.704115 41 1 0 1.271664 9.382214 10.465771 42 1 0 4.678253 8.595892 4.964095 43 1 0 5.011953 6.930232 5.505232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048616 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948825 4.239691 0.000000 5 H 2.791793 4.439283 4.573249 0.966435 0.000000 6 N 6.820483 5.662833 5.608116 4.195394 4.768614 7 N 6.499012 5.409692 3.608213 4.006299 4.649516 8 N 5.296967 5.476897 3.703875 2.859480 3.633448 9 N 2.600736 7.606959 4.746784 4.200824 4.255490 10 N 9.342355 14.559476 11.585988 11.711602 11.630332 11 C 7.249726 5.498143 4.849328 4.596634 5.171541 12 C 5.552908 5.623225 4.973418 3.036656 3.740194 13 C 4.263261 5.829197 2.985309 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522919 3.618176 2.363896 2.464174 2.521801 16 C 5.021122 2.345679 3.632860 2.790349 2.477998 17 C 6.303506 1.345655 4.092857 4.176812 3.809726 18 C 7.041094 2.371933 3.627365 5.064781 4.817533 19 C 6.706143 3.622142 2.369595 4.889248 4.839886 20 C 5.541898 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800568 2.873011 2.392943 2.693300 22 C 1.769733 6.634401 4.184113 2.862422 2.982866 23 C 1.684113 8.359551 6.602207 4.424637 4.361877 24 C 2.559647 8.498657 6.067835 4.892954 4.870499 25 C 3.989777 9.719730 7.073190 6.352115 6.306129 26 C 4.675928 10.783750 8.427130 7.294738 7.213422 27 C 6.054419 11.957975 9.442703 8.635253 8.546817 28 C 6.759911 12.173020 9.297974 9.128214 9.058861 29 C 6.313272 11.248176 8.094759 8.402071 8.362714 30 C 5.005742 9.995342 6.891814 7.019256 6.996076 31 C 8.183787 13.480131 10.542721 10.552814 10.476170 32 H 8.294708 5.790270 5.422764 5.614063 6.127053 33 H 4.989781 6.008097 5.569248 2.732522 3.433363 34 H 4.729948 2.553586 4.533171 2.448138 1.972138 35 H 8.027959 2.589722 4.539631 6.106686 5.795617 36 H 3.756892 6.091209 2.203973 3.374698 3.657041 37 H 2.417307 9.125387 7.670042 5.196106 5.087971 38 H 4.385974 10.813366 8.811720 7.136280 7.039029 39 H 6.739940 12.807564 10.468866 9.416920 9.311153 40 H 7.149152 11.611984 8.228364 9.035948 9.010437 41 H 4.961147 9.337020 5.951445 6.592923 6.603470 42 H 4.926029 6.230874 2.320336 3.301608 4.063021 43 H 3.913079 6.722328 3.879936 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007205 6.933347 6.031612 0.000000 10 N 15.559977 14.361148 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793907 14.314246 13 C 3.592274 2.429529 1.440174 4.675921 12.112882 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484686 3.304369 2.948232 4.634283 12.046072 16 C 4.468277 3.854315 3.564059 5.555646 12.881713 17 C 5.178746 4.476736 4.552792 6.588261 13.656205 18 C 5.880050 4.696410 5.041972 6.829435 13.631725 19 C 5.862074 4.229973 4.607096 6.128152 12.880199 20 C 5.190644 3.493450 3.580825 5.035035 12.104238 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849368 1.340891 8.896657 23 C 8.455233 7.966736 6.810133 2.304266 7.769152 24 C 8.866284 8.018658 7.000691 1.337840 6.855098 25 C 10.289015 9.327625 8.364668 2.436104 5.384586 26 C 11.282706 10.492732 9.449578 3.714922 4.829027 27 C 12.602152 11.715377 10.717279 4.856175 3.506357 28 C 13.011006 11.899512 11.017669 5.056971 2.591668 29 C 12.166816 10.891981 10.109215 4.213705 3.508636 30 C 10.797481 9.570039 8.758125 2.829221 4.829665 31 C 14.415217 13.251281 12.399979 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582807 14.005502 34 H 4.286141 4.216950 3.692373 5.764237 13.110403 35 H 6.717251 5.599466 6.054674 7.747330 14.287915 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171805 8.863935 7.655345 3.341183 7.707537 38 H 11.128220 10.552238 9.423962 4.074448 5.627806 39 H 13.398883 12.620358 11.574409 5.819621 3.488078 40 H 12.666474 11.238242 10.561219 4.852354 3.491369 41 H 10.204714 8.823976 8.117607 2.466636 5.648761 42 H 4.204352 2.495285 2.051049 4.780516 11.986915 43 H 3.977836 3.228979 2.076943 4.571168 11.834275 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177368 3.770212 2.560652 1.563582 0.000000 16 C 4.342756 3.971174 3.595252 2.565387 1.398191 17 C 4.842672 4.974043 4.736831 3.835185 2.397678 18 C 5.238677 5.729612 5.116702 4.363480 2.799917 19 C 5.069971 5.568479 4.443014 3.861284 2.425903 20 C 4.527613 4.649660 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829698 5.517961 3.572514 2.566697 3.605723 23 C 8.815999 7.171993 5.630746 4.725180 5.827942 24 C 9.020058 7.602984 5.681669 4.787967 5.746605 25 C 10.384108 9.028339 7.001464 6.157608 7.021806 26 C 11.491318 9.995223 8.120756 7.290046 8.227421 27 C 12.757808 11.318321 9.356535 8.550091 9.423744 28 C 13.023187 11.758545 9.614967 8.834607 9.578696 29 C 12.064039 10.956018 8.696534 7.932779 8.571658 30 C 10.720469 9.585853 7.355248 6.559548 7.241483 31 C 14.397073 13.166615 10.987515 10.229284 10.932676 32 H 1.081713 3.131628 4.452040 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367528 4.164735 34 H 4.490507 3.745133 3.834469 2.795864 2.181212 35 H 6.033487 6.691426 6.192931 5.447907 3.884713 36 H 5.947609 5.248008 2.896812 2.194298 2.666086 37 H 9.641016 7.888615 6.541977 5.670634 6.789900 38 H 11.463656 9.829917 8.164838 7.335743 8.364050 39 H 13.625116 12.102647 10.237510 9.437020 10.354056 40 H 12.455578 11.497415 9.149004 8.428140 8.946261 41 H 10.016360 9.044134 6.719601 5.949646 6.509199 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539081 4.669614 4.969099 4.261261 2.989595 22 C 4.476010 5.642006 6.061654 5.468432 4.279988 23 C 6.408847 7.594030 8.192710 7.764841 6.644477 24 C 6.519509 7.596135 7.962525 7.366980 6.288563 25 C 7.823645 8.809532 9.055681 8.400697 7.402339 26 C 8.937701 9.958464 10.299185 9.716171 8.710691 27 C 10.163309 11.120240 11.369731 10.743366 9.795622 28 C 10.406205 11.262411 11.340538 10.619153 9.752823 29 C 9.473526 10.266920 10.229617 9.434774 8.609190 30 C 8.149356 9.000986 9.031805 8.254250 7.358821 31 C 11.765612 12.573228 12.590036 11.849679 11.036631 32 H 4.998299 5.238412 5.487046 5.389343 5.084797 33 H 4.298369 5.445178 6.348250 6.238506 5.235415 34 H 1.083651 2.129061 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265060 8.455524 9.133457 8.777416 7.672716 38 H 8.977464 10.066380 10.546115 10.052849 9.004634 39 H 11.041128 12.021368 12.331879 11.749497 10.791319 40 H 9.894616 10.590925 10.412869 9.552588 8.817899 41 H 7.491153 8.275786 8.192088 7.338505 6.480725 42 H 4.065613 5.019726 5.101872 4.180160 2.924758 43 H 4.458498 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853331 10.012248 11.356744 33 H 4.650646 5.280672 6.621988 7.226288 8.671589 34 H 3.871152 4.583448 6.218029 6.559854 7.927873 35 H 6.001876 7.050685 9.126735 8.863392 9.893393 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206459 4.843948 2.713278 2.746495 2.167053 39 H 8.156377 6.874546 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896514 6.103119 5.912490 7.107369 43 H 2.774751 3.498388 5.227476 5.401941 6.716472 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495591 13.745718 13.962551 12.959626 11.630333 33 H 9.524569 10.875771 11.432071 10.739867 9.370667 34 H 8.925859 10.206814 10.590834 9.772323 8.428681 35 H 11.131251 12.154768 12.072724 10.946676 9.804966 36 H 6.253653 7.325373 7.313210 6.220971 4.921852 37 H 2.885790 4.219179 5.267761 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313270 9.463170 9.570185 8.548661 7.261364 43 H 7.728361 8.978149 9.333064 8.520561 7.195140 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850762 4.163917 0.000000 34 H 11.976937 5.218768 3.846253 0.000000 35 H 13.277861 6.134412 7.332249 4.261878 0.000000 36 H 8.630443 6.780959 5.428343 4.509914 5.819172 37 H 6.599379 10.693913 7.232799 6.964305 10.051221 38 H 4.576850 12.497811 9.255636 8.835324 11.406524 39 H 2.671842 14.632235 11.594165 11.015832 13.117195 40 H 2.674211 13.300917 11.368306 10.294090 11.072106 41 H 4.594478 10.880475 8.940855 7.885361 8.953271 42 H 10.893361 4.585137 3.830339 4.538539 6.140805 43 H 10.707479 5.131678 2.760713 4.516374 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609813 2.212512 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544377 6.333047 4.960388 4.305216 0.000000 41 H 4.111601 4.802831 4.302178 4.958979 2.478975 42 H 2.670454 7.078040 8.488096 10.397834 8.884574 43 H 3.317050 6.056972 7.692605 9.801957 9.050140 41 42 43 41 H 0.000000 42 H 6.518558 0.000000 43 H 6.678992 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963661844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000048 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3007 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2980 2942. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 0.000000119 0.000000255 2 9 -0.000001445 -0.000001361 0.000000698 3 9 -0.000001261 -0.000000146 -0.000000633 4 8 -0.000000056 -0.000000155 0.000000045 5 1 -0.000000087 -0.000000333 0.000000383 6 7 -0.000001090 0.000000004 -0.000000629 7 7 -0.000001395 0.000000049 -0.000000898 8 7 -0.000000814 0.000000118 -0.000000633 9 7 0.000000469 0.000000198 0.000000027 10 7 0.000002104 0.000000680 0.000000413 11 6 -0.000001432 0.000000050 -0.000000808 12 6 -0.000000721 0.000000130 -0.000000491 13 6 -0.000000589 0.000000248 -0.000000555 14 6 -0.000000471 0.000000008 -0.000000196 15 6 -0.000000826 -0.000000438 0.000000038 16 6 -0.000000992 -0.000000719 0.000000252 17 6 -0.000001397 -0.000001009 0.000000406 18 6 -0.000001675 -0.000001051 0.000000234 19 6 -0.000001660 -0.000000884 -0.000000074 20 6 -0.000001249 -0.000000281 -0.000000221 21 6 -0.000000165 0.000000012 -0.000000222 22 6 0.000000355 0.000000144 0.000000089 23 6 0.000001220 0.000000242 0.000000414 24 6 0.000000882 0.000000239 0.000000346 25 6 0.000001220 0.000000370 0.000000272 26 6 0.000001737 0.000000461 0.000000421 27 6 0.000001958 0.000000583 0.000000512 28 6 0.000001685 0.000000508 0.000000307 29 6 0.000001136 0.000000419 0.000000210 30 6 0.000000936 0.000000283 0.000000123 31 6 0.000001891 0.000000613 0.000000391 32 1 -0.000001840 -0.000000111 -0.000000930 33 1 -0.000000331 0.000000181 -0.000000372 34 1 -0.000000712 -0.000000768 0.000000455 35 1 -0.000002051 -0.000001331 0.000000354 36 1 -0.000000422 0.000000080 -0.000000292 37 1 0.000001565 0.000000261 0.000000581 38 1 0.000001970 0.000000438 0.000000560 39 1 0.000002353 0.000000603 0.000000645 40 1 0.000000931 0.000000414 0.000000058 41 1 0.000000526 0.000000279 -0.000000018 42 1 -0.000000758 0.000000363 -0.000000827 43 1 -0.000000215 0.000000491 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000026 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 110 DE= 2.41D-11 DEPred=-4.87D-12 R=-4.95D+00 Trust test=-4.95D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00256 0.00383 0.00450 0.00648 Eigenvalues --- 0.01150 0.01506 0.01538 0.01712 0.01795 Eigenvalues --- 0.01802 0.01840 0.01953 0.02074 0.02075 Eigenvalues --- 0.02086 0.02121 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02279 Eigenvalues --- 0.02397 0.02459 0.02466 0.02514 0.02548 Eigenvalues --- 0.02657 0.04285 0.04550 0.04950 0.05510 Eigenvalues --- 0.05685 0.06358 0.06731 0.07044 0.07518 Eigenvalues --- 0.07619 0.08516 0.09372 0.11649 0.12686 Eigenvalues --- 0.15063 0.15664 0.15794 0.15939 0.15984 Eigenvalues --- 0.16001 0.16009 0.16015 0.16062 0.16132 Eigenvalues --- 0.16186 0.16470 0.18862 0.21052 0.22050 Eigenvalues --- 0.22701 0.23007 0.23218 0.23644 0.23786 Eigenvalues --- 0.23831 0.24256 0.24664 0.24840 0.24980 Eigenvalues --- 0.25097 0.25382 0.25868 0.26008 0.26376 Eigenvalues --- 0.27712 0.28877 0.32127 0.33792 0.34346 Eigenvalues --- 0.34408 0.34816 0.35017 0.35241 0.35345 Eigenvalues --- 0.35369 0.35404 0.35450 0.35586 0.35849 Eigenvalues --- 0.35884 0.36110 0.36358 0.36852 0.40144 Eigenvalues --- 0.40646 0.41138 0.41387 0.42122 0.42501 Eigenvalues --- 0.43286 0.44503 0.44924 0.45767 0.46166 Eigenvalues --- 0.46660 0.46668 0.46931 0.47546 0.48870 Eigenvalues --- 0.49613 0.50953 0.51734 0.52423 0.52588 Eigenvalues --- 0.54231 0.54277 0.54774 0.55810 0.57236 Eigenvalues --- 0.60265 0.66892 1.26936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.18337203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36603 0.63397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 -0.00000 0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 0.00000 -0.00000 2.61293 R29 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 0.00000 -0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 -0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 0.00000 -0.00000 2.64712 R41 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 -0.00000 0.00000 -0.00000 2.64842 R43 2.70170 0.00000 -0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 0.00000 -0.00000 1.95486 A23 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0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 -0.00000 -0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 0.00000 -0.00000 -0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 -0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 -0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D76 3.13585 -0.00000 -0.00000 0.00000 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-0.00380 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.876437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353518 7.414119 1.484372 3 9 0 2.963312 10.151450 4.811898 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733461 4.986840 6 7 0 5.151504 6.093402 1.618926 7 7 0 4.904630 8.153375 2.518821 8 7 0 4.749089 7.200253 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155267 15.937389 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894514 5.982183 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432056 8.102556 2.332733 18 6 0 0.409444 9.498746 2.320009 19 6 0 1.253622 10.187270 3.171574 20 6 0 2.052430 9.486099 4.033085 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062513 6.428582 12.129254 27 6 0 0.707194 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757188 9.172977 12.538526 30 6 0 1.111742 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908255 0.477490 33 1 0 4.806016 5.068099 3.477526 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315144 9.996482 1.675665 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182106 5.359792 11.989199 39 1 0 0.550281 6.202917 14.202504 40 1 0 0.637017 10.238033 12.704104 41 1 0 1.271599 9.382211 10.465758 42 1 0 4.678252 8.595884 4.964100 43 1 0 5.011941 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439287 4.573248 0.966435 0.000000 6 N 6.820478 5.662831 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559496 11.585990 11.711602 11.630333 11 C 7.249721 5.498137 4.849332 4.596632 5.171542 12 C 5.552903 5.623225 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021127 2.345679 3.632859 2.790348 2.478001 17 C 6.303512 1.345655 4.092857 4.176811 3.809729 18 C 7.041099 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693299 22 C 1.769733 6.634408 4.184112 2.862422 2.982865 23 C 1.684113 8.359564 6.602207 4.424637 4.361878 24 C 2.559647 8.498670 6.067835 4.892953 4.870499 25 C 3.989777 9.719745 7.073191 6.352115 6.306129 26 C 4.675928 10.783781 8.427128 7.294737 7.213428 27 C 6.054418 11.958006 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362710 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476171 32 H 8.294704 5.790263 5.422767 5.614061 6.127054 33 H 4.989776 6.008099 5.569252 2.732525 3.433368 34 H 4.729954 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125401 7.670041 5.196106 5.087973 38 H 4.385973 10.813408 8.811716 7.136280 7.039040 39 H 6.739939 12.807604 10.468864 9.416920 9.311161 40 H 7.149152 11.611978 8.228370 9.035948 9.010430 41 H 4.961147 9.337006 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063021 43 H 3.913071 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881726 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880053 4.696408 5.041972 6.829443 13.631742 19 C 5.862077 4.229973 4.607097 6.128157 12.880211 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738197 5.838305 4.849365 1.340891 8.896657 23 C 8.455228 7.966731 6.810127 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436105 5.384586 26 C 11.282694 10.492721 9.449565 3.714921 4.829028 27 C 12.602142 11.715367 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717253 5.599464 6.054675 7.747339 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724542 37 H 9.171800 8.863930 7.655340 3.341183 7.707534 38 H 11.128202 10.552220 9.423942 4.074446 5.627806 39 H 13.398869 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238252 10.561227 4.852355 3.491369 41 H 10.204723 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971174 3.595251 2.565387 1.398191 17 C 4.842669 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861284 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602979 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021811 26 C 11.491308 9.995210 8.120741 7.290045 8.227431 27 C 12.757799 11.318308 9.356522 8.550089 9.423754 28 C 13.023184 11.758540 9.614962 8.834608 9.578703 29 C 12.064043 10.956020 8.696537 7.932781 8.571661 30 C 10.720473 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490501 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164815 7.335739 8.364062 39 H 13.625103 12.102630 10.237491 9.437018 10.354068 40 H 12.455587 11.497422 9.149013 8.428143 8.946261 41 H 10.016371 9.044144 6.719615 5.949649 6.509196 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969101 4.261261 2.989595 22 C 4.476015 5.642012 6.061659 5.468435 4.279990 23 C 6.408856 7.594040 8.192720 7.764847 6.644481 24 C 6.519518 7.596146 7.962535 7.366986 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958488 10.299209 9.716187 8.710700 27 C 10.163328 11.120265 11.369755 10.743383 9.795631 28 C 10.406217 11.262426 11.340553 10.619164 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765624 12.573244 12.590052 11.849691 11.036638 32 H 4.998294 5.238408 5.487045 5.389345 5.084798 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265069 8.455535 9.133467 8.777422 7.672719 38 H 8.977489 10.066413 10.546146 10.052868 9.004644 39 H 11.041152 12.021400 12.331910 11.749517 10.791330 40 H 9.894613 10.590921 10.412866 9.552586 8.817900 41 H 7.491145 8.275774 8.192077 7.338498 6.480723 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621982 7.226282 8.671583 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206455 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227465 5.401932 6.716463 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495582 13.745710 13.962549 12.959630 11.630338 33 H 9.524554 10.875757 11.432064 10.739867 9.370669 34 H 8.925878 10.206832 10.590845 9.772325 8.428682 35 H 11.131279 12.154797 12.072742 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219177 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463156 9.570179 8.548667 7.261370 43 H 7.728338 8.978128 9.333055 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218762 3.846254 0.000000 35 H 13.277881 6.134410 7.332253 4.261878 0.000000 36 H 8.630444 6.780960 5.428345 4.509914 5.819173 37 H 6.599376 10.693908 7.232792 6.964315 10.051232 38 H 4.576851 12.497796 9.255614 8.835351 11.406561 39 H 2.671842 14.632224 11.594147 11.015857 13.117232 40 H 2.674210 13.300926 11.368312 10.294087 11.072101 41 H 4.594478 10.880485 8.940864 7.885353 8.953257 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670456 7.078034 8.488071 10.397814 8.884587 43 H 3.317051 6.056962 7.692570 9.801928 9.050151 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962200766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000031 0.000018 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2364 1509. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2147 431. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000779 0.000000111 0.000000268 2 9 -0.000001442 -0.000001352 0.000000726 3 9 -0.000001204 -0.000000092 -0.000000574 4 8 -0.000000094 -0.000000114 0.000000070 5 1 -0.000000084 -0.000000356 0.000000356 6 7 -0.000001089 0.000000022 -0.000000622 7 7 -0.000001345 0.000000061 -0.000000826 8 7 -0.000000856 0.000000179 -0.000000645 9 7 0.000000471 0.000000224 0.000000051 10 7 0.000002097 0.000000679 0.000000409 11 6 -0.000001468 -0.000000033 -0.000000799 12 6 -0.000000702 0.000000125 -0.000000541 13 6 -0.000000566 0.000000270 -0.000000632 14 6 -0.000000405 -0.000000048 -0.000000193 15 6 -0.000000915 -0.000000399 -0.000000051 16 6 -0.000000959 -0.000000739 0.000000299 17 6 -0.000001375 -0.000001036 0.000000405 18 6 -0.000001697 -0.000000998 0.000000256 19 6 -0.000001684 -0.000000890 -0.000000125 20 6 -0.000001280 -0.000000372 -0.000000248 21 6 -0.000000170 0.000000047 -0.000000183 22 6 0.000000298 0.000000090 0.000000071 23 6 0.000001183 0.000000222 0.000000419 24 6 0.000000955 0.000000236 0.000000261 25 6 0.000001205 0.000000362 0.000000290 26 6 0.000001710 0.000000441 0.000000478 27 6 0.000001943 0.000000542 0.000000500 28 6 0.000001669 0.000000518 0.000000356 29 6 0.000001162 0.000000422 0.000000179 30 6 0.000000937 0.000000349 0.000000140 31 6 0.000001910 0.000000602 0.000000367 32 1 -0.000001847 -0.000000106 -0.000000910 33 1 -0.000000326 0.000000171 -0.000000376 34 1 -0.000000702 -0.000000748 0.000000448 35 1 -0.000002024 -0.000001336 0.000000360 36 1 -0.000000412 0.000000078 -0.000000296 37 1 0.000001560 0.000000268 0.000000568 38 1 0.000001944 0.000000451 0.000000574 39 1 0.000002345 0.000000607 0.000000631 40 1 0.000000944 0.000000420 0.000000058 41 1 0.000000539 0.000000270 -0.000000005 42 1 -0.000000783 0.000000352 -0.000000826 43 1 -0.000000221 0.000000501 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000013 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 111 DE= -4.59D-11 DEPred=-8.88D-12 R= 5.17D+00 Trust test= 5.17D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00261 0.00374 0.00449 0.00643 Eigenvalues --- 0.01157 0.01509 0.01543 0.01711 0.01800 Eigenvalues --- 0.01818 0.01841 0.01937 0.02073 0.02075 Eigenvalues --- 0.02084 0.02125 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02199 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02465 0.02468 0.02515 0.02540 Eigenvalues --- 0.02647 0.04290 0.04547 0.04955 0.05516 Eigenvalues --- 0.05686 0.06373 0.06736 0.07124 0.07505 Eigenvalues --- 0.07621 0.08517 0.09367 0.11619 0.12693 Eigenvalues --- 0.15051 0.15661 0.15798 0.15941 0.15984 Eigenvalues --- 0.16001 0.16009 0.16016 0.16062 0.16131 Eigenvalues --- 0.16190 0.16461 0.18871 0.21132 0.22051 Eigenvalues --- 0.22703 0.23008 0.23207 0.23654 0.23767 Eigenvalues --- 0.23840 0.24251 0.24693 0.24831 0.24983 Eigenvalues --- 0.25081 0.25400 0.25871 0.26000 0.26400 Eigenvalues --- 0.27724 0.28868 0.32161 0.33803 0.34324 Eigenvalues --- 0.34402 0.34828 0.35020 0.35238 0.35346 Eigenvalues --- 0.35369 0.35409 0.35450 0.35587 0.35851 Eigenvalues --- 0.35881 0.36114 0.36287 0.36854 0.40190 Eigenvalues --- 0.40619 0.41147 0.41457 0.42127 0.42502 Eigenvalues --- 0.43305 0.44498 0.44917 0.45772 0.46139 Eigenvalues --- 0.46664 0.46691 0.46929 0.47592 0.48833 Eigenvalues --- 0.49629 0.50938 0.51721 0.52427 0.52582 Eigenvalues --- 0.54222 0.54273 0.54796 0.55815 0.57232 Eigenvalues --- 0.60251 0.66920 1.26947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.42753129D-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= 7.41433125D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 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-0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.404990D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199679 5.353760 7.722905 2 9 0 -0.353524 7.414109 1.484382 3 9 0 2.963310 10.151450 4.811896 4 8 0 2.740277 5.924218 5.048016 5 1 0 1.794833 5.733457 4.986842 6 7 0 5.151503 6.093409 1.618921 7 7 0 4.904628 8.153381 2.518818 8 7 0 4.749090 7.200258 3.462765 9 7 0 1.888316 7.724064 8.746886 10 7 0 -0.113420 9.155271 15.937385 11 6 0 5.144337 7.439328 1.434988 12 6 0 4.894516 5.982189 2.908582 13 6 0 4.423723 7.547766 4.821984 14 6 0 2.926511 7.315733 5.137599 15 6 0 2.019884 8.094269 4.129286 16 6 0 1.196833 7.390917 3.244514 17 6 0 0.432051 8.102549 2.332740 18 6 0 0.409436 9.498738 2.320015 19 6 0 1.253615 10.187264 3.171577 20 6 0 2.052427 9.486096 4.033087 21 6 0 2.575591 7.839578 6.472955 22 6 0 2.212809 7.118831 7.595198 23 6 0 1.762088 5.501671 9.342433 24 6 0 1.641634 6.846400 9.726003 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062489 6.428581 12.129248 27 6 0 0.707168 6.896656 13.383989 28 6 0 0.552435 8.273067 13.593223 29 6 0 0.757208 9.172980 12.538529 30 6 0 1.111764 8.694499 11.288484 31 6 0 0.185240 8.759838 14.886356 32 1 0 5.327071 7.908262 0.477485 33 1 0 4.806021 5.068104 3.477521 34 1 0 1.175386 6.308202 3.204908 35 1 0 -0.315156 9.996472 1.675673 36 1 0 2.591972 8.917315 6.599777 37 1 0 1.604534 4.619034 9.947619 38 1 0 1.182063 5.359789 11.989190 39 1 0 0.550237 6.202917 14.202493 40 1 0 0.637054 10.238037 12.704111 41 1 0 1.271639 9.382213 10.465766 42 1 0 4.678253 8.595889 4.964097 43 1 0 5.011948 6.930227 5.505235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820481 5.662832 5.608117 4.195394 4.768616 7 N 6.499011 5.409689 3.608214 4.006298 4.649516 8 N 5.296965 5.476897 3.703876 2.859480 3.633449 9 N 2.600736 7.606963 4.746784 4.200824 4.255489 10 N 9.342355 14.559484 11.585989 11.711603 11.630332 11 C 7.249724 5.498140 4.849329 4.596633 5.171542 12 C 5.552907 5.623225 4.973419 3.036657 3.740197 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521801 16 C 5.021124 2.345679 3.632860 2.790348 2.478000 17 C 6.303509 1.345655 4.092857 4.176812 3.809728 18 C 7.041096 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634404 4.184113 2.862422 2.982865 23 C 1.684113 8.359557 6.602208 4.424638 4.361877 24 C 2.559647 8.498663 6.067836 4.892954 4.870499 25 C 3.989777 9.719736 7.073191 6.352115 6.306128 26 C 4.675928 10.783762 8.427130 7.294738 7.213424 27 C 6.054419 11.957987 9.442703 8.635254 8.546819 28 C 6.759911 12.173027 9.297975 9.128214 9.058860 29 C 6.313272 11.248178 8.094760 8.402071 8.362712 30 C 5.005742 9.995343 6.891816 7.019256 6.996073 31 C 8.183787 13.480139 10.542722 10.552814 10.476170 32 H 8.294707 5.790267 5.422765 5.614062 6.127054 33 H 4.989779 6.008098 5.569250 2.732523 3.433366 34 H 4.729950 2.553587 4.533170 2.448137 1.972140 35 H 8.027962 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125393 7.670042 5.196107 5.087972 38 H 4.385974 10.813382 8.811719 7.136281 7.039033 39 H 6.739940 12.807580 10.468866 9.416920 9.311156 40 H 7.149152 11.611982 8.228366 9.035948 9.010434 41 H 4.961147 9.337014 5.951447 6.592923 6.603465 42 H 4.926027 6.230874 2.320337 3.301608 4.063021 43 H 3.913076 6.722327 3.879937 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361147 13.530788 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521211 12 C 1.319711 2.205922 1.346091 6.793906 14.314244 13 C 3.592274 2.429529 1.440174 4.675920 12.112880 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484687 3.304368 2.948232 4.634285 12.046075 16 C 4.468277 3.854313 3.564059 5.555649 12.881718 17 C 5.178746 4.476734 4.552791 6.588265 13.656212 18 C 5.880052 4.696409 5.041972 6.829439 13.631732 19 C 5.862075 4.229972 4.607096 6.128154 12.880203 20 C 5.190646 3.493450 3.580826 5.035037 12.104241 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455231 7.966734 6.810130 2.304266 7.769151 24 C 8.866282 8.018656 7.000689 1.337840 6.855097 25 C 10.289013 9.327624 8.364667 2.436104 5.384586 26 C 11.282702 10.492728 9.449574 3.714921 4.829027 27 C 12.602148 11.715373 10.717275 4.856175 3.506357 28 C 13.011005 11.899510 11.017668 5.056971 2.591668 29 C 12.166817 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415216 13.251280 12.399977 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582806 14.005500 34 H 4.286140 4.216947 3.692372 5.764240 13.110408 35 H 6.717253 5.599465 6.054675 7.747334 14.287923 36 H 6.271728 4.752494 4.176396 2.555202 9.724541 37 H 9.171804 8.863933 7.655343 3.341183 7.707536 38 H 11.128213 10.552231 9.423955 4.074447 5.627806 39 H 13.398878 12.620352 11.574403 5.819621 3.488078 40 H 12.666477 11.238246 10.561222 4.852354 3.491369 41 H 10.204717 8.823980 8.117611 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986913 43 H 3.977836 3.228980 2.076943 4.571166 11.834271 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342755 3.971174 3.595252 2.565387 1.398191 17 C 4.842670 4.974044 4.736831 3.835185 2.397678 18 C 5.238676 5.729614 5.116702 4.363480 2.799917 19 C 5.069971 5.568481 4.443014 3.861284 2.425902 20 C 4.527614 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572513 2.566697 3.605724 23 C 8.815998 7.171990 5.630743 4.725180 5.827944 24 C 9.020057 7.602982 5.681667 4.787967 5.746607 25 C 10.384106 9.028337 7.001462 6.157608 7.021808 26 C 11.491314 9.995218 8.120750 7.290046 8.227425 27 C 12.757805 11.318316 9.356530 8.550090 9.423748 28 C 13.023185 11.758543 9.614965 8.834607 9.578699 29 C 12.064041 10.956019 8.696535 7.932780 8.571659 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397072 13.166613 10.987513 10.229284 10.932678 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846482 3.367529 4.164737 34 H 4.490504 3.745132 3.834468 2.795864 2.181212 35 H 6.033487 6.691428 6.192932 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641014 7.888613 6.541975 5.670635 6.789902 38 H 11.463650 9.829910 8.164829 7.335742 8.364055 39 H 13.625111 12.102641 10.237503 9.437019 10.354061 40 H 12.455581 11.497417 9.149007 8.428141 8.946261 41 H 10.016364 9.044138 6.719606 5.949647 6.509197 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476012 5.642009 6.061656 5.468433 4.279989 23 C 6.408851 7.594034 8.192714 7.764843 6.644479 24 C 6.519513 7.596140 7.962529 7.366982 6.288564 25 C 7.823650 8.809538 9.055685 8.400701 7.402341 26 C 8.937709 9.958473 10.299194 9.716177 8.710695 27 C 10.163317 11.120250 11.369740 10.743373 9.795626 28 C 10.406210 11.262417 11.340544 10.619157 9.752826 29 C 9.473527 10.266921 10.229618 9.434775 8.609191 30 C 8.149356 9.000987 9.031805 8.254250 7.358822 31 C 11.765617 12.573234 12.590042 11.849684 11.036634 32 H 4.998297 5.238410 5.487046 5.389344 5.084797 33 H 4.298371 5.445180 6.348252 6.238508 5.235417 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893138 2.683751 37 H 7.265064 8.455529 9.133461 8.777418 7.672717 38 H 8.977474 10.066393 10.546127 10.052856 9.004638 39 H 11.041138 12.021381 12.331891 11.749505 10.791323 40 H 9.894615 10.590924 10.412868 9.552587 8.817899 41 H 7.491150 8.275781 8.192083 7.338503 6.480724 42 H 4.065613 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728349 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853329 10.012247 11.356743 33 H 4.650646 5.280672 6.621986 7.226286 8.671587 34 H 3.871152 4.583450 6.218033 6.559858 7.927877 35 H 6.001876 7.050688 9.126740 8.863396 9.893398 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206458 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896512 6.103116 5.912488 7.107367 43 H 2.774750 3.498386 5.227471 5.401937 6.716469 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495587 13.745715 13.962550 12.959627 11.630335 33 H 9.524563 10.875766 11.432069 10.739867 9.370668 34 H 8.925866 10.206821 10.590838 9.772324 8.428681 35 H 11.131261 12.154779 12.072731 10.946677 9.804966 36 H 6.253653 7.325372 7.313211 6.220972 4.921853 37 H 2.885790 4.219179 5.267760 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313264 9.463164 9.570182 8.548663 7.261366 43 H 7.728352 8.978141 9.333061 8.520562 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850760 4.163917 0.000000 34 H 11.976942 5.218766 3.846254 0.000000 35 H 13.277868 6.134411 7.332252 4.261878 0.000000 36 H 8.630443 6.780959 5.428344 4.509914 5.819172 37 H 6.599378 10.693911 7.232796 6.964310 10.051225 38 H 4.576851 12.497806 9.255628 8.835335 11.406538 39 H 2.671842 14.632231 11.594159 11.015842 13.117209 40 H 2.674210 13.300920 11.368309 10.294089 11.072104 41 H 4.594478 10.880479 8.940859 7.885358 8.953265 42 H 10.893358 4.585137 3.830339 4.538538 6.140806 43 H 10.707475 5.131678 2.760712 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544379 6.333046 4.960388 4.305216 0.000000 41 H 4.111603 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078037 8.488086 10.397826 8.884579 43 H 3.317051 6.056968 7.692591 9.801946 9.050145 41 42 43 41 H 0.000000 42 H 6.518565 0.000000 43 H 6.678998 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962883007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000019 -0.000011 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2887 548. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2148 392. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000748 0.000000128 0.000000293 2 9 -0.000001453 -0.000001370 0.000000705 3 9 -0.000001216 -0.000000107 -0.000000583 4 8 -0.000000105 -0.000000131 0.000000066 5 1 -0.000000060 -0.000000346 0.000000368 6 7 -0.000001093 -0.000000012 -0.000000612 7 7 -0.000001368 0.000000079 -0.000000856 8 7 -0.000000836 0.000000135 -0.000000668 9 7 0.000000472 0.000000165 0.000000049 10 7 0.000002098 0.000000683 0.000000423 11 6 -0.000001449 0.000000017 -0.000000794 12 6 -0.000000709 0.000000116 -0.000000513 13 6 -0.000000568 0.000000265 -0.000000578 14 6 -0.000000448 -0.000000041 -0.000000175 15 6 -0.000000849 -0.000000427 0.000000011 16 6 -0.000000971 -0.000000736 0.000000270 17 6 -0.000001394 -0.000001059 0.000000404 18 6 -0.000001730 -0.000001079 0.000000205 19 6 -0.000001639 -0.000000709 -0.000000072 20 6 -0.000001261 -0.000000400 -0.000000230 21 6 -0.000000184 0.000000021 -0.000000137 22 6 0.000000330 0.000000136 0.000000042 23 6 0.000001194 0.000000246 0.000000392 24 6 0.000000932 0.000000265 0.000000266 25 6 0.000001215 0.000000348 0.000000280 26 6 0.000001732 0.000000448 0.000000441 27 6 0.000001956 0.000000549 0.000000503 28 6 0.000001674 0.000000522 0.000000338 29 6 0.000001145 0.000000426 0.000000185 30 6 0.000000928 0.000000325 0.000000134 31 6 0.000001904 0.000000604 0.000000366 32 1 -0.000001845 -0.000000106 -0.000000922 33 1 -0.000000325 0.000000189 -0.000000383 34 1 -0.000000708 -0.000000758 0.000000451 35 1 -0.000002045 -0.000001324 0.000000343 36 1 -0.000000415 0.000000057 -0.000000302 37 1 0.000001568 0.000000281 0.000000564 38 1 0.000001956 0.000000455 0.000000571 39 1 0.000002351 0.000000602 0.000000637 40 1 0.000000939 0.000000414 0.000000054 41 1 0.000000532 0.000000271 -0.000000005 42 1 -0.000000774 0.000000351 -0.000000832 43 1 -0.000000226 0.000000508 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 112 Trust test= 0.00D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00073 0.00260 0.00382 0.00450 0.00651 Eigenvalues --- 0.01152 0.01507 0.01540 0.01713 0.01799 Eigenvalues --- 0.01807 0.01840 0.01949 0.02074 0.02075 Eigenvalues --- 0.02086 0.02123 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02277 Eigenvalues --- 0.02400 0.02460 0.02466 0.02514 0.02547 Eigenvalues --- 0.02655 0.04288 0.04560 0.04955 0.05513 Eigenvalues --- 0.05689 0.06361 0.06732 0.07088 0.07507 Eigenvalues --- 0.07624 0.08517 0.09373 0.11654 0.12693 Eigenvalues --- 0.15076 0.15665 0.15801 0.15941 0.15984 Eigenvalues --- 0.16001 0.16008 0.16014 0.16062 0.16131 Eigenvalues --- 0.16188 0.16471 0.18887 0.21107 0.22051 Eigenvalues --- 0.22702 0.23007 0.23213 0.23650 0.23785 Eigenvalues --- 0.23837 0.24260 0.24677 0.24843 0.24981 Eigenvalues --- 0.25095 0.25398 0.25870 0.26006 0.26396 Eigenvalues --- 0.27728 0.28867 0.32140 0.33794 0.34344 Eigenvalues --- 0.34412 0.34827 0.35018 0.35241 0.35346 Eigenvalues --- 0.35369 0.35404 0.35450 0.35587 0.35851 Eigenvalues --- 0.35885 0.36119 0.36332 0.36861 0.40179 Eigenvalues --- 0.40638 0.41115 0.41402 0.42119 0.42502 Eigenvalues --- 0.43298 0.44502 0.44927 0.45770 0.46164 Eigenvalues --- 0.46664 0.46679 0.46935 0.47560 0.48870 Eigenvalues --- 0.49614 0.50897 0.51735 0.52422 0.52565 Eigenvalues --- 0.54229 0.54302 0.54777 0.55816 0.57232 Eigenvalues --- 0.60259 0.66914 1.26933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.34831700D-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= 7.26718566D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 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2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 -0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 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0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00001 -0.00001 -2.17861 D44 1.02085 -0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22987 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90141 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11566 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08999 0.00000 0.00000 0.00006 0.00006 -3.08994 D80 0.05220 0.00000 0.00000 0.00005 0.00005 0.05225 D81 0.06222 0.00000 0.00000 0.00006 0.00006 0.06228 D82 -3.07878 0.00000 0.00000 0.00006 0.00006 -3.07872 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-5.359318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199654 5.353762 7.722900 2 9 0 -0.353503 7.414136 1.484350 3 9 0 2.963314 10.151451 4.811900 4 8 0 2.740251 5.924221 5.048013 5 1 0 1.794805 5.733467 4.986838 6 7 0 5.151503 6.093392 1.618934 7 7 0 4.904636 8.153366 2.518829 8 7 0 4.749085 7.200245 3.462776 9 7 0 1.888305 7.724067 8.746886 10 7 0 -0.113397 9.155261 15.937397 11 6 0 5.144347 7.439312 1.435001 12 6 0 4.894506 5.982174 2.908593 13 6 0 4.423712 7.547755 4.821993 14 6 0 2.926495 7.315734 5.137598 15 6 0 2.019883 8.094277 4.129278 16 6 0 1.196836 7.390932 3.244497 17 6 0 0.432068 8.102569 2.332716 18 6 0 0.409462 9.498759 2.319992 19 6 0 1.253637 10.187278 3.171564 20 6 0 2.052435 9.486104 4.033081 21 6 0 2.575574 7.839580 6.472953 22 6 0 2.212790 7.118833 7.595196 23 6 0 1.762071 5.501673 9.342431 24 6 0 1.641626 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067518 26 6 0 1.062557 6.428583 12.129266 27 6 0 0.707242 6.896656 13.384009 28 6 0 0.552447 8.273062 13.593230 29 6 0 0.757151 9.172973 12.538521 30 6 0 1.111702 8.694494 11.288474 31 6 0 0.185257 8.759831 14.886366 32 1 0 5.327092 7.908245 0.477500 33 1 0 4.806000 5.068090 3.477532 34 1 0 1.175384 6.308217 3.204889 35 1 0 -0.315119 9.996498 1.675643 36 1 0 2.591958 8.917317 6.599775 37 1 0 1.604512 4.619036 9.947616 38 1 0 1.182185 5.359796 11.989218 39 1 0 0.550364 6.202919 14.202525 40 1 0 0.636949 10.238026 12.704093 41 1 0 1.271525 9.382206 10.465744 42 1 0 4.678249 8.595875 4.964108 43 1 0 5.011927 6.930211 5.505247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048635 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439290 4.573248 0.966435 0.000000 6 N 6.820473 5.662823 5.608123 4.195395 4.768621 7 N 6.499004 5.409680 3.608220 4.006298 4.649519 8 N 5.296957 5.476890 3.703881 2.859481 3.633452 9 N 2.600736 7.606983 4.746783 4.200823 4.255489 10 N 9.342354 14.559524 11.585993 11.711602 11.630334 11 C 7.249718 5.498130 4.849336 4.596633 5.171546 12 C 5.552898 5.623218 4.973424 3.036658 3.740201 13 C 4.263250 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522926 3.618176 2.363896 2.464173 2.521804 16 C 5.021135 2.345679 3.632860 2.790348 2.478005 17 C 6.303522 1.345655 4.092857 4.176811 3.809732 18 C 7.041108 2.371933 3.627365 5.064781 4.817537 19 C 6.706152 3.622142 2.369595 4.889248 4.839888 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800574 2.873010 2.392943 2.693297 22 C 1.769734 6.634418 4.184112 2.862421 2.982865 23 C 1.684113 8.359582 6.602206 4.424636 4.361879 24 C 2.559647 8.498689 6.067835 4.892952 4.870500 25 C 3.989777 9.719767 7.073191 6.352114 6.306130 26 C 4.675927 10.783820 8.427127 7.294736 7.213435 27 C 6.054418 11.958046 9.442701 8.635252 8.546829 28 C 6.759910 12.173064 9.297977 9.128213 9.058862 29 C 6.313271 11.248190 8.094767 8.402070 8.362705 30 C 5.005741 9.995349 6.891821 7.019255 6.996065 31 C 8.183785 13.480178 10.542726 10.552813 10.476172 32 H 8.294701 5.790255 5.422771 5.614062 6.127058 33 H 4.989769 6.008093 5.569254 2.732525 3.433370 34 H 4.729962 2.553587 4.533170 2.448136 1.972147 35 H 8.027976 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091213 2.203971 3.374697 3.657037 37 H 2.417308 9.125419 7.670041 5.196106 5.087975 38 H 4.385972 10.813459 8.811712 7.136278 7.039052 39 H 6.739938 12.807654 10.468862 9.416919 9.311171 40 H 7.149151 11.611976 8.228376 9.035948 9.010422 41 H 4.961147 9.336994 5.951457 6.592922 6.603448 42 H 4.926019 6.230871 2.320341 3.301608 4.063022 43 H 3.913062 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559968 14.361143 13.530780 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675913 12.112871 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304366 2.948231 4.634293 12.046089 16 C 4.468272 3.854307 3.564054 5.555663 12.881742 17 C 5.178740 4.476727 4.552786 6.588282 13.656245 18 C 5.880048 4.696404 5.041969 6.829456 13.631768 19 C 5.862075 4.229971 4.607096 6.128167 12.880230 20 C 5.190647 3.493451 3.580827 5.035044 12.104257 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838303 4.849362 1.340891 8.896657 23 C 8.455222 7.966726 6.810120 2.304266 7.769149 24 C 8.866275 8.018650 7.000680 1.337840 6.855097 25 C 10.289005 9.327618 8.364658 2.436105 5.384585 26 C 11.282682 10.492709 9.449550 3.714920 4.829027 27 C 12.602130 11.715356 10.717254 4.856174 3.506357 28 C 13.010997 11.899506 11.017659 5.056972 2.591668 29 C 12.166820 10.891990 10.109221 4.213708 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415208 13.251275 12.399970 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005487 34 H 4.286131 4.216939 3.692365 5.764254 13.110431 35 H 6.717247 5.599459 6.054671 7.747354 14.287967 36 H 6.271730 4.752496 4.176398 2.555202 9.724544 37 H 9.171794 8.863925 7.655333 3.341183 7.707531 38 H 11.128182 10.552200 9.423918 4.074444 5.627807 39 H 13.398852 12.620328 11.574374 5.819620 3.488078 40 H 12.666488 11.238263 10.561237 4.852357 3.491369 41 H 10.204733 8.824001 8.117632 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780507 11.986904 43 H 3.977836 3.228980 2.076943 4.571154 11.834253 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342748 3.971170 3.595249 2.565387 1.398191 17 C 4.842663 4.974039 4.736828 3.835185 2.397678 18 C 5.238671 5.729611 5.116701 4.363480 2.799918 19 C 5.069970 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517956 3.572507 2.566697 3.605731 23 C 8.815990 7.171980 5.630732 4.725179 5.827952 24 C 9.020051 7.602973 5.681656 4.787966 5.746617 25 C 10.384100 9.028327 7.001451 6.157608 7.021820 26 C 11.491296 9.995195 8.120724 7.290043 8.227443 27 C 12.757789 11.318295 9.356506 8.550088 9.423767 28 C 13.023180 11.758533 9.614956 8.834608 9.578712 29 C 12.064047 10.956021 8.696540 7.932783 8.571666 30 C 10.720478 9.585859 7.355257 6.559552 7.241488 31 C 14.397068 13.166603 10.987504 10.229285 10.932692 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490495 3.745125 3.834464 2.795862 2.181211 35 H 6.033480 6.691424 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666088 37 H 9.641006 7.888602 6.541964 5.670634 6.789911 38 H 11.463621 9.829874 8.164789 7.335735 8.364077 39 H 13.625088 12.102611 10.237470 9.437016 10.354083 40 H 12.455596 11.497429 9.149024 8.428147 8.946263 41 H 10.016382 9.044155 6.719630 5.949653 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539086 4.669619 4.969105 4.261264 2.989597 22 C 4.476023 5.642021 6.061668 5.468441 4.279994 23 C 6.408868 7.594055 8.192734 7.764856 6.644486 24 C 6.519530 7.596162 7.962551 7.366998 6.288573 25 C 7.823670 8.809564 9.055712 8.400720 7.402352 26 C 8.937744 9.958521 10.299241 9.716209 8.710712 27 C 10.163352 11.120298 11.369788 10.743406 9.795644 28 C 10.406232 11.262448 11.340576 10.619181 9.752840 29 C 9.473536 10.266932 10.229631 9.434787 8.609200 30 C 8.149361 9.000993 9.031813 8.254258 7.358828 31 C 11.765640 12.573267 12.590077 11.849710 11.036649 32 H 4.998290 5.238402 5.487040 5.389342 5.084799 33 H 4.298368 5.445177 6.348250 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851467 4.839205 3.893139 2.683752 37 H 7.265081 8.455550 9.133481 8.777432 7.672725 38 H 8.977520 10.066454 10.546186 10.052895 9.004658 39 H 11.041181 12.021441 12.331951 11.749545 10.791345 40 H 9.894614 10.590921 10.412868 9.552591 8.817904 41 H 7.491139 8.275766 8.192070 7.338496 6.480723 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414802 6.329724 5.216616 4.263463 2.792919 29 C 6.471145 5.547507 4.970241 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809202 9.853322 10.012242 11.356738 33 H 4.650646 5.280667 6.621974 7.226275 8.671575 34 H 3.871156 4.583460 6.218049 6.559875 7.927896 35 H 6.001882 7.050701 9.126763 8.863422 9.893431 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206451 4.843943 2.713278 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916055 4.624014 3.405215 41 H 4.474664 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896507 6.103105 5.912477 7.107356 43 H 2.774748 3.498376 5.227453 5.401920 6.716450 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495572 13.745701 13.962547 12.959635 11.630342 33 H 9.524537 10.875742 11.432056 10.739868 9.370670 34 H 8.925902 10.206856 10.590859 9.772330 8.428685 35 H 11.131318 12.154838 12.072771 10.946693 9.804976 36 H 6.253650 7.325371 7.313213 6.220979 4.921860 37 H 2.885788 4.219176 5.267756 5.307461 4.318578 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313235 9.463138 9.570173 8.548672 7.261377 43 H 7.728310 8.978103 9.333043 8.520566 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850747 4.163917 0.000000 34 H 11.976964 5.218756 3.846248 0.000000 35 H 13.277911 6.134403 7.332249 4.261879 0.000000 36 H 8.630446 6.780961 5.428345 4.509916 5.819176 37 H 6.599372 10.693904 7.232784 6.964327 10.051250 38 H 4.576851 12.497780 9.255589 8.835382 11.406610 39 H 2.671842 14.632211 11.594126 11.015886 13.117282 40 H 2.674210 13.300936 11.368318 10.294085 11.072104 41 H 4.594478 10.880497 8.940873 7.885345 8.953249 42 H 10.893349 4.585137 3.830339 4.538534 6.140804 43 H 10.707457 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212515 0.000000 39 H 8.326937 4.660919 2.451282 0.000000 40 H 6.544389 6.333039 4.960388 4.305216 0.000000 41 H 4.111615 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078026 8.488041 10.397790 8.884601 43 H 3.317052 6.056950 7.692529 9.801895 9.050163 41 42 43 41 H 0.000000 42 H 6.518595 0.000000 43 H 6.679028 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167034 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960463325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000054 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 365 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000821 0.000000131 0.000000330 2 9 -0.000001453 -0.000001369 0.000000701 3 9 -0.000001238 -0.000000130 -0.000000597 4 8 -0.000000076 -0.000000081 0.000000024 5 1 -0.000000108 -0.000000355 0.000000335 6 7 -0.000001050 0.000000031 -0.000000646 7 7 -0.000001314 0.000000077 -0.000000834 8 7 -0.000000843 0.000000149 -0.000000670 9 7 0.000000487 0.000000196 0.000000043 10 7 0.000002098 0.000000674 0.000000393 11 6 -0.000001518 -0.000000050 -0.000000795 12 6 -0.000000722 0.000000145 -0.000000519 13 6 -0.000000616 0.000000278 -0.000000606 14 6 -0.000000403 -0.000000076 -0.000000159 15 6 -0.000000881 -0.000000435 0.000000009 16 6 -0.000000944 -0.000000748 0.000000303 17 6 -0.000001370 -0.000001017 0.000000410 18 6 -0.000001710 -0.000001047 0.000000245 19 6 -0.000001702 -0.000000786 -0.000000126 20 6 -0.000001203 -0.000000366 -0.000000213 21 6 -0.000000182 0.000000080 -0.000000212 22 6 0.000000249 0.000000066 0.000000099 23 6 0.000001171 0.000000234 0.000000355 24 6 0.000000975 0.000000250 0.000000311 25 6 0.000001209 0.000000373 0.000000258 26 6 0.000001716 0.000000458 0.000000439 27 6 0.000001938 0.000000524 0.000000494 28 6 0.000001677 0.000000504 0.000000328 29 6 0.000001168 0.000000434 0.000000173 30 6 0.000000947 0.000000304 0.000000116 31 6 0.000001894 0.000000632 0.000000450 32 1 -0.000001846 -0.000000110 -0.000000912 33 1 -0.000000329 0.000000166 -0.000000371 34 1 -0.000000714 -0.000000759 0.000000448 35 1 -0.000002036 -0.000001329 0.000000360 36 1 -0.000000409 0.000000072 -0.000000287 37 1 0.000001557 0.000000265 0.000000552 38 1 0.000001922 0.000000456 0.000000589 39 1 0.000002340 0.000000603 0.000000638 40 1 0.000000946 0.000000426 0.000000062 41 1 0.000000543 0.000000273 0.000000004 42 1 -0.000000772 0.000000361 -0.000000833 43 1 -0.000000217 0.000000497 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000020 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 113 DE= -1.36D-11 DEPred=-5.36D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00269 0.00368 0.00449 0.00643 Eigenvalues --- 0.01155 0.01505 0.01543 0.01711 0.01799 Eigenvalues --- 0.01815 0.01839 0.01937 0.02073 0.02075 Eigenvalues --- 0.02083 0.02124 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02199 0.02211 0.02217 0.02275 Eigenvalues --- 0.02409 0.02466 0.02468 0.02515 0.02544 Eigenvalues --- 0.02646 0.04297 0.04529 0.04960 0.05514 Eigenvalues --- 0.05683 0.06346 0.06723 0.07110 0.07512 Eigenvalues --- 0.07614 0.08517 0.09365 0.11636 0.12693 Eigenvalues --- 0.15059 0.15651 0.15805 0.15941 0.15983 Eigenvalues --- 0.16001 0.16008 0.16017 0.16059 0.16128 Eigenvalues --- 0.16185 0.16455 0.18874 0.21079 0.22051 Eigenvalues --- 0.22704 0.23008 0.23208 0.23659 0.23747 Eigenvalues --- 0.23839 0.24253 0.24706 0.24833 0.24981 Eigenvalues --- 0.25082 0.25401 0.25872 0.25993 0.26405 Eigenvalues --- 0.27737 0.28872 0.32154 0.33803 0.34321 Eigenvalues --- 0.34402 0.34826 0.35019 0.35241 0.35346 Eigenvalues --- 0.35368 0.35406 0.35450 0.35587 0.35851 Eigenvalues --- 0.35882 0.36123 0.36268 0.36848 0.40193 Eigenvalues --- 0.40596 0.41145 0.41451 0.42126 0.42503 Eigenvalues --- 0.43310 0.44457 0.44916 0.45770 0.46118 Eigenvalues --- 0.46665 0.46685 0.46922 0.47589 0.48820 Eigenvalues --- 0.49622 0.50932 0.51720 0.52423 0.52593 Eigenvalues --- 0.54226 0.54270 0.54772 0.55821 0.57226 Eigenvalues --- 0.60244 0.66854 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.78296905D-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= 7.84840243D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41229 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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-3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00001 0.00001 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00006 -0.00006 -3.09000 D80 0.05225 -0.00000 0.00000 -0.00006 -0.00006 0.05219 D81 0.06228 -0.00000 0.00000 -0.00007 -0.00007 0.06221 D82 -3.07872 -0.00000 0.00000 -0.00006 -0.00006 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.840758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199685 5.353760 7.722906 2 9 0 -0.353526 7.414106 1.484386 3 9 0 2.963308 10.151450 4.811896 4 8 0 2.740280 5.924218 5.048017 5 1 0 1.794836 5.733456 4.986843 6 7 0 5.151501 6.093410 1.618919 7 7 0 4.904627 8.153382 2.518816 8 7 0 4.749090 7.200260 3.462763 9 7 0 1.888318 7.724064 8.746887 10 7 0 -0.113424 9.155272 15.937383 11 6 0 5.144335 7.439330 1.434986 12 6 0 4.894515 5.982191 2.908580 13 6 0 4.423724 7.547768 4.821983 14 6 0 2.926513 7.315733 5.137600 15 6 0 2.019884 8.094268 4.129287 16 6 0 1.196832 7.390915 3.244517 17 6 0 0.432049 8.102546 2.332743 18 6 0 0.409434 9.498736 2.320016 19 6 0 1.253614 10.187262 3.171578 20 6 0 2.052426 9.486095 4.033087 21 6 0 2.575593 7.839578 6.472956 22 6 0 2.212811 7.118831 7.595199 23 6 0 1.762092 5.501671 9.342434 24 6 0 1.641637 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062481 6.428580 12.129246 27 6 0 0.707158 6.896655 13.383986 28 6 0 0.552434 8.273067 13.593222 29 6 0 0.757215 9.172981 12.538530 30 6 0 1.111772 8.694499 11.288486 31 6 0 0.185237 8.759839 14.886354 32 1 0 5.327070 7.908264 0.477484 33 1 0 4.806020 5.068106 3.477519 34 1 0 1.175387 6.308200 3.204910 35 1 0 -0.315158 9.996468 1.675675 36 1 0 2.591973 8.917315 6.599777 37 1 0 1.604539 4.619033 9.947620 38 1 0 1.182048 5.359788 11.989187 39 1 0 0.550219 6.202916 14.202489 40 1 0 0.637068 10.238038 12.704113 41 1 0 1.271654 9.382213 10.465769 42 1 0 4.678252 8.595891 4.964095 43 1 0 5.011951 6.930230 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048620 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791794 4.439284 4.573249 0.966435 0.000000 6 N 6.820481 5.662832 5.608117 4.195393 4.768614 7 N 6.499012 5.409691 3.608214 4.006299 4.649516 8 N 5.296965 5.476896 3.703876 2.859480 3.633448 9 N 2.600736 7.606961 4.746784 4.200824 4.255489 10 N 9.342355 14.559479 11.585988 11.711603 11.630331 11 C 7.249724 5.498141 4.849330 4.596633 5.171541 12 C 5.552906 5.623223 4.973419 3.036656 3.740195 13 C 4.263259 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854598 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021124 2.345679 3.632860 2.790348 2.477999 17 C 6.303509 1.345655 4.092857 4.176812 3.809727 18 C 7.041096 2.371933 3.627365 5.064781 4.817534 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800568 2.873012 2.392943 2.693300 22 C 1.769733 6.634404 4.184113 2.862422 2.982865 23 C 1.684113 8.359555 6.602208 4.424638 4.361877 24 C 2.559647 8.498660 6.067836 4.892954 4.870499 25 C 3.989778 9.719733 7.073191 6.352115 6.306128 26 C 4.675929 10.783756 8.427130 7.294738 7.213423 27 C 6.054419 11.957980 9.442703 8.635254 8.546818 28 C 6.759912 12.173023 9.297974 9.128214 9.058860 29 C 6.313272 11.248177 8.094759 8.402071 8.362713 30 C 5.005742 9.995343 6.891815 7.019256 6.996074 31 C 8.183787 13.480134 10.542722 10.552814 10.476170 32 H 8.294708 5.790269 5.422765 5.614062 6.127054 33 H 4.989778 6.008095 5.569249 2.732521 3.433362 34 H 4.729950 2.553587 4.533171 2.448137 1.972139 35 H 8.027963 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091209 2.203973 3.374698 3.657040 37 H 2.417307 9.125392 7.670042 5.196107 5.087972 38 H 4.385975 10.813373 8.811720 7.136281 7.039031 39 H 6.739940 12.807571 10.468866 9.416921 9.311154 40 H 7.149152 11.611983 8.228365 9.035948 9.010435 41 H 4.961147 9.337018 5.951445 6.592923 6.603467 42 H 4.926028 6.230873 2.320336 3.301608 4.063021 43 H 3.913077 6.722328 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933347 6.031612 0.000000 10 N 15.559976 14.361148 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793907 14.314245 13 C 3.592274 2.429529 1.440174 4.675921 12.112882 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484686 3.304369 2.948231 4.634284 12.046073 16 C 4.468276 3.854315 3.564059 5.555647 12.881715 17 C 5.178745 4.476736 4.552791 6.588263 13.656208 18 C 5.880050 4.696410 5.041971 6.829438 13.631728 19 C 5.862073 4.229972 4.607095 6.128154 12.880201 20 C 5.190644 3.493450 3.580825 5.035036 12.104239 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849367 1.340891 8.896657 23 C 8.455232 7.966735 6.810131 2.304266 7.769152 24 C 8.866283 8.018657 7.000690 1.337840 6.855098 25 C 10.289014 9.327625 8.364668 2.436104 5.384586 26 C 11.282704 10.492731 9.449577 3.714922 4.829027 27 C 12.602151 11.715376 10.717278 4.856175 3.506357 28 C 13.011005 11.899512 11.017669 5.056971 2.591668 29 C 12.166816 10.891982 10.109215 4.213705 3.508636 30 C 10.797481 9.570040 8.758125 2.829222 4.829665 31 C 14.415217 13.251281 12.399979 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436621 33 H 2.150582 3.232300 2.132965 6.582805 14.005501 34 H 4.286140 4.216949 3.692372 5.764238 13.110405 35 H 6.717250 5.599465 6.054674 7.747333 14.287919 36 H 6.271728 4.752495 4.176396 2.555202 9.724540 37 H 9.171804 8.863934 7.655344 3.341183 7.707537 38 H 11.128217 10.552236 9.423960 4.074448 5.627806 39 H 13.398881 12.620356 11.574407 5.819621 3.488078 40 H 12.666475 11.238244 10.561220 4.852354 3.491369 41 H 10.204715 8.823978 8.117608 2.466636 5.648761 42 H 4.204352 2.495285 2.051049 4.780515 11.986915 43 H 3.977836 3.228979 2.076943 4.571167 11.834274 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177368 3.770212 2.560652 1.563582 0.000000 16 C 4.342756 3.971173 3.595252 2.565387 1.398191 17 C 4.842671 4.974042 4.736830 3.835185 2.397678 18 C 5.238676 5.729611 5.116702 4.363480 2.799917 19 C 5.069970 5.568479 4.443013 3.861284 2.425902 20 C 4.527614 4.649659 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829698 5.517960 3.572513 2.566697 3.605724 23 C 8.815999 7.171991 5.630744 4.725180 5.827943 24 C 9.020058 7.602982 5.681668 4.787967 5.746607 25 C 10.384107 9.028337 7.001463 6.157608 7.021807 26 C 11.491317 9.995221 8.120754 7.290046 8.227423 27 C 12.757807 11.318319 9.356533 8.550091 9.423746 28 C 13.023186 11.758544 9.614967 8.834607 9.578698 29 C 12.064040 10.956018 8.696534 7.932779 8.571658 30 C 10.720470 9.585853 7.355248 6.559548 7.241483 31 C 14.397073 13.166614 10.987514 10.229284 10.932677 32 H 1.081713 3.131628 4.452040 5.275458 4.930288 33 H 3.147873 1.080312 2.846482 3.367528 4.164734 34 H 4.490506 3.745131 3.834469 2.795864 2.181212 35 H 6.033486 6.691425 6.192931 5.447907 3.884713 36 H 5.947610 5.248008 2.896813 2.194298 2.666086 37 H 9.641015 7.888613 6.541976 5.670634 6.789902 38 H 11.463654 9.829914 8.164835 7.335743 8.364053 39 H 13.625115 12.102644 10.237507 9.437020 10.354058 40 H 12.455579 11.497415 9.149005 8.428140 8.946260 41 H 10.016362 9.044135 6.719603 5.949646 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969100 4.261261 2.989595 22 C 4.476012 5.642008 6.061656 5.468433 4.279989 23 C 6.408850 7.594033 8.192714 7.764843 6.644479 24 C 6.519511 7.596138 7.962528 7.366982 6.288564 25 C 7.823647 8.809535 9.055684 8.400700 7.402340 26 C 8.937704 9.958468 10.299190 9.716175 8.710694 27 C 10.163312 11.120245 11.369736 10.743370 9.795624 28 C 10.406207 11.262414 11.340541 10.619155 9.752825 29 C 9.473527 10.266921 10.229618 9.434775 8.609191 30 C 8.149356 9.000987 9.031806 8.254251 7.358822 31 C 11.765614 12.573230 12.590039 11.849682 11.036632 32 H 4.998298 5.238411 5.487046 5.389343 5.084797 33 H 4.298368 5.445177 6.348249 6.238505 5.235415 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839203 3.893138 2.683751 37 H 7.265063 8.455528 9.133461 8.777418 7.672717 38 H 8.977469 10.066386 10.546121 10.052853 9.004637 39 H 11.041132 12.021374 12.331885 11.749501 10.791321 40 H 9.894615 10.590925 10.412869 9.552588 8.817899 41 H 7.491152 8.275785 8.192087 7.338505 6.480725 42 H 4.065612 5.019725 5.101871 4.180159 2.924757 43 H 4.458497 5.693375 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471140 5.547505 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809205 9.853330 10.012247 11.356744 33 H 4.650645 5.280671 6.621986 7.226286 8.671587 34 H 3.871152 4.583449 6.218031 6.559856 7.927875 35 H 6.001877 7.050688 9.126739 8.863395 9.893397 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206459 4.843948 2.713279 2.746495 2.167053 39 H 8.156377 6.874546 5.057718 4.652331 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103118 5.912489 7.107369 43 H 2.774750 3.498386 5.227473 5.401939 6.716471 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495590 13.745717 13.962551 12.959627 11.630334 33 H 9.524566 10.875769 11.432069 10.739866 9.370667 34 H 8.925862 10.206817 10.590835 9.772323 8.428681 35 H 11.131257 12.154774 12.072728 10.946677 9.804968 36 H 6.253653 7.325373 7.313210 6.220972 4.921852 37 H 2.885790 4.219179 5.267761 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313269 9.463169 9.570184 8.548662 7.261365 43 H 7.728358 8.978147 9.333063 8.520561 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850761 4.163917 0.000000 34 H 11.976939 5.218768 3.846251 0.000000 35 H 13.277865 6.134411 7.332248 4.261878 0.000000 36 H 8.630443 6.780960 5.428343 4.509914 5.819173 37 H 6.599379 10.693912 7.232796 6.964308 10.051225 38 H 4.576850 12.497810 9.255633 8.835329 11.406531 39 H 2.671842 14.632234 11.594162 11.015836 13.117202 40 H 2.674210 13.300919 11.368307 10.294089 11.072106 41 H 4.594478 10.880477 8.940856 7.885360 8.953270 42 H 10.893360 4.585137 3.830339 4.538538 6.140804 43 H 10.707477 5.131678 2.760713 4.516374 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609813 2.212513 0.000000 39 H 8.326941 4.660921 2.451281 0.000000 40 H 6.544378 6.333046 4.960388 4.305216 0.000000 41 H 4.111601 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078039 8.488093 10.397832 8.884576 43 H 3.317050 6.056970 7.692600 9.801953 9.050142 41 42 43 41 H 0.000000 42 H 6.518561 0.000000 43 H 6.678994 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963149484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000062 -0.000036 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1734 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3064 2933. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 0.000000126 0.000000312 2 9 -0.000001443 -0.000001367 0.000000696 3 9 -0.000001202 -0.000000106 -0.000000587 4 8 -0.000000067 -0.000000164 0.000000073 5 1 -0.000000081 -0.000000343 0.000000386 6 7 -0.000001095 -0.000000010 -0.000000661 7 7 -0.000001406 0.000000021 -0.000000876 8 7 -0.000000812 0.000000122 -0.000000653 9 7 0.000000478 0.000000159 0.000000008 10 7 0.000002116 0.000000674 0.000000406 11 6 -0.000001418 0.000000066 -0.000000810 12 6 -0.000000720 0.000000163 -0.000000456 13 6 -0.000000583 0.000000224 -0.000000550 14 6 -0.000000485 0.000000095 -0.000000240 15 6 -0.000000794 -0.000000580 0.000000075 16 6 -0.000000981 -0.000000672 0.000000240 17 6 -0.000001394 -0.000001026 0.000000421 18 6 -0.000001718 -0.000001150 0.000000185 19 6 -0.000001670 -0.000000654 -0.000000089 20 6 -0.000001276 -0.000000383 -0.000000219 21 6 -0.000000177 -0.000000020 -0.000000177 22 6 0.000000357 0.000000169 0.000000104 23 6 0.000001226 0.000000243 0.000000357 24 6 0.000000880 0.000000254 0.000000310 25 6 0.000001224 0.000000367 0.000000269 26 6 0.000001746 0.000000446 0.000000423 27 6 0.000001958 0.000000587 0.000000521 28 6 0.000001691 0.000000490 0.000000304 29 6 0.000001133 0.000000428 0.000000208 30 6 0.000000932 0.000000297 0.000000112 31 6 0.000001870 0.000000625 0.000000410 32 1 -0.000001840 -0.000000111 -0.000000936 33 1 -0.000000329 0.000000181 -0.000000371 34 1 -0.000000718 -0.000000756 0.000000458 35 1 -0.000002054 -0.000001327 0.000000353 36 1 -0.000000424 0.000000068 -0.000000298 37 1 0.000001575 0.000000280 0.000000576 38 1 0.000001970 0.000000440 0.000000556 39 1 0.000002353 0.000000603 0.000000638 40 1 0.000000933 0.000000414 0.000000055 41 1 0.000000528 0.000000275 -0.000000012 42 1 -0.000000755 0.000000353 -0.000000828 43 1 -0.000000219 0.000000501 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000027 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 114 DE= 5.00D-12 DEPred=-7.84D-12 R=-6.38D-01 Trust test=-6.38D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00263 0.00386 0.00450 0.00643 Eigenvalues --- 0.01152 0.01503 0.01538 0.01713 0.01794 Eigenvalues --- 0.01801 0.01840 0.01956 0.02074 0.02075 Eigenvalues --- 0.02089 0.02123 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02396 0.02461 0.02467 0.02513 0.02551 Eigenvalues --- 0.02652 0.04292 0.04563 0.04956 0.05515 Eigenvalues --- 0.05691 0.06378 0.06734 0.07084 0.07508 Eigenvalues --- 0.07630 0.08517 0.09377 0.11647 0.12691 Eigenvalues --- 0.15069 0.15668 0.15802 0.15941 0.15985 Eigenvalues --- 0.16001 0.16008 0.16016 0.16063 0.16130 Eigenvalues --- 0.16193 0.16479 0.18875 0.21152 0.22051 Eigenvalues --- 0.22705 0.23005 0.23206 0.23653 0.23792 Eigenvalues --- 0.23835 0.24263 0.24672 0.24848 0.24980 Eigenvalues --- 0.25100 0.25399 0.25870 0.26007 0.26393 Eigenvalues --- 0.27724 0.28879 0.32134 0.33809 0.34355 Eigenvalues --- 0.34425 0.34831 0.35019 0.35242 0.35346 Eigenvalues --- 0.35369 0.35406 0.35450 0.35588 0.35851 Eigenvalues --- 0.35885 0.36127 0.36373 0.36854 0.40187 Eigenvalues --- 0.40639 0.41157 0.41422 0.42126 0.42501 Eigenvalues --- 0.43313 0.44495 0.44921 0.45770 0.46166 Eigenvalues --- 0.46663 0.46676 0.46935 0.47559 0.48874 Eigenvalues --- 0.49617 0.50890 0.51725 0.52424 0.52619 Eigenvalues --- 0.54230 0.54287 0.54764 0.55826 0.57221 Eigenvalues --- 0.60263 0.66930 1.26940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.31265120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42185 0.57815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34431 -0.00000 0.00000 -0.00000 0.00000 3.34431 R2 3.18251 -0.00000 -0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 -0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 -0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 0.00000 2.53392 R14 2.52815 0.00000 -0.00000 0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 0.00000 2.79062 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 0.00000 2.62028 R26 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 -0.00000 0.00000 -0.00000 2.61201 R32 2.05091 0.00000 -0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 -0.00000 0.00000 -0.00000 2.65231 R34 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 -0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 -0.00000 0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 -0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 -0.00000 0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 -0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 -0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 0.00000 1.88443 A20 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 -0.00000 0.00000 0.00000 0.09157 D65 0.08996 -0.00000 -0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 -0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 0.00000 -0.00000 0.00000 -0.00000 0.08441 D72 -3.11566 -0.00000 -0.00001 0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 -0.00000 0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 -0.00000 0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D76 3.13585 -0.00000 -0.00000 -0.00000 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D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 -0.00000 0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.023979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199668 5.353761 7.722902 2 9 0 -0.353514 7.414124 1.484367 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740264 5.924220 5.048014 5 1 0 1.794819 5.733463 4.986840 6 7 0 5.151503 6.093399 1.618928 7 7 0 4.904631 8.153372 2.518822 8 7 0 4.749088 7.200251 3.462770 9 7 0 1.888311 7.724065 8.746886 10 7 0 -0.113410 9.155266 15.937390 11 6 0 5.144341 7.439318 1.434994 12 6 0 4.894511 5.982181 2.908588 13 6 0 4.423718 7.547761 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129282 16 6 0 1.196834 7.390925 3.244506 17 6 0 0.432059 8.102560 2.332729 18 6 0 0.409448 9.498750 2.320005 19 6 0 1.253626 10.187272 3.171572 20 6 0 2.052431 9.486101 4.033085 21 6 0 2.575583 7.839579 6.472954 22 6 0 2.212800 7.118832 7.595197 23 6 0 1.762080 5.501672 9.342432 24 6 0 1.641630 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062524 6.428582 12.129257 27 6 0 0.707206 6.896656 13.383999 28 6 0 0.552440 8.273064 13.593226 29 6 0 0.757178 9.172976 12.538524 30 6 0 1.111731 8.694496 11.288478 31 6 0 0.185247 8.759835 14.886360 32 1 0 5.327080 7.908251 0.477492 33 1 0 4.806012 5.068097 3.477528 34 1 0 1.175385 6.308211 3.204899 35 1 0 -0.315138 9.996487 1.675661 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604524 4.619035 9.947617 38 1 0 1.182127 5.359793 11.989204 39 1 0 0.550303 6.202918 14.202509 40 1 0 0.636998 10.238031 12.704101 41 1 0 1.271579 9.382209 10.465754 42 1 0 4.678252 8.595882 4.964102 43 1 0 5.011938 6.930219 5.505241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048628 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768618 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606972 4.746784 4.200824 4.255489 10 N 9.342354 14.559502 11.585991 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171543 12 C 5.552902 5.623223 4.973422 3.036657 3.740199 13 C 4.263254 5.829196 2.985312 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021130 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041102 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634411 4.184112 2.862422 2.982865 23 C 1.684113 8.359569 6.602207 4.424637 4.361878 24 C 2.559647 8.498675 6.067835 4.892953 4.870500 25 C 3.989777 9.719750 7.073191 6.352115 6.306129 26 C 4.675928 10.783791 8.427128 7.294737 7.213430 27 C 6.054418 11.958016 9.442702 8.635253 8.546824 28 C 6.759911 12.173044 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402070 8.362708 30 C 5.005742 9.995343 6.891818 7.019255 6.996069 31 C 8.183786 13.480156 10.542724 10.552814 10.476171 32 H 8.294703 5.790261 5.422769 5.614061 6.127055 33 H 4.989774 6.008098 5.569252 2.732524 3.433369 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417307 9.125406 7.670042 5.196106 5.087973 38 H 4.385973 10.813421 8.811715 7.136280 7.039043 39 H 6.739939 12.807617 10.468864 9.416920 9.311164 40 H 7.149151 11.611976 8.228371 9.035948 9.010427 41 H 4.961147 9.337001 5.951452 6.592923 6.603456 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112876 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634289 12.046081 16 C 4.468276 3.854309 3.564057 5.555655 12.881729 17 C 5.178745 4.476730 4.552789 6.588273 13.656227 18 C 5.880052 4.696407 5.041972 6.829446 13.631747 19 C 5.862077 4.229972 4.607097 6.128159 12.880215 20 C 5.190648 3.493451 3.580827 5.035040 12.104248 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455226 7.966730 6.810125 2.304266 7.769150 24 C 8.866278 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364662 2.436105 5.384585 26 C 11.282691 10.492718 9.449562 3.714921 4.829028 27 C 12.602139 11.715365 10.717265 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056972 2.591668 29 C 12.166819 10.891987 10.109219 4.213707 3.508636 30 C 10.797485 9.570045 8.758130 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005494 34 H 4.286136 4.216942 3.692369 5.764246 13.110418 35 H 6.717252 5.599463 6.054674 7.747342 14.287942 36 H 6.271730 4.752496 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128197 10.552216 9.423936 4.074446 5.627806 39 H 13.398864 12.620340 11.574388 5.819620 3.488078 40 H 12.666483 11.238255 10.561230 4.852356 3.491369 41 H 10.204725 8.823992 8.117622 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977835 3.228980 2.076943 4.571160 11.834263 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971173 3.595250 2.565387 1.398191 17 C 4.842667 4.974043 4.736830 3.835185 2.397678 18 C 5.238675 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422080 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815993 7.171985 5.630738 4.725180 5.827948 24 C 9.020054 7.602977 5.681662 4.787967 5.746612 25 C 10.384103 9.028332 7.001457 6.157608 7.021813 26 C 11.491305 9.995206 8.120737 7.290044 8.227434 27 C 12.757797 11.318305 9.356518 8.550089 9.423757 28 C 13.023183 11.758538 9.614961 8.834608 9.578705 29 C 12.064044 10.956020 8.696538 7.932781 8.571661 30 C 10.720475 9.585857 7.355254 6.559551 7.241485 31 C 14.397071 13.166608 10.987509 10.229285 10.932685 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834466 2.795863 2.181212 35 H 6.033486 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888607 6.541969 5.670634 6.789906 38 H 11.463635 9.829891 8.164809 7.335738 8.364066 39 H 13.625099 12.102625 10.237487 9.437017 10.354072 40 H 12.455589 11.497424 9.149016 8.428144 8.946261 41 H 10.016374 9.044147 6.719619 5.949650 6.509194 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969102 4.261262 2.989596 22 C 4.476017 5.642014 6.061661 5.468436 4.279991 23 C 6.408859 7.594044 8.192723 7.764849 6.644482 24 C 6.519521 7.596150 7.962539 7.366989 6.288568 25 C 7.823659 8.809549 9.055697 8.400709 7.402346 26 C 8.937726 9.958496 10.299216 9.716192 8.710703 27 C 10.163334 11.120273 11.369763 10.743388 9.795634 28 C 10.406220 11.262431 11.340558 10.619167 9.752832 29 C 9.473530 10.266925 10.229622 9.434778 8.609194 30 C 8.149357 9.000988 9.031807 8.254252 7.358824 31 C 11.765627 12.573248 12.590057 11.849695 11.036640 32 H 4.998293 5.238406 5.487044 5.389344 5.084799 33 H 4.298371 5.445181 6.348253 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265073 8.455539 9.133470 8.777424 7.672721 38 H 8.977497 10.066424 10.546156 10.052875 9.004648 39 H 11.041159 12.021410 12.331920 11.749524 10.791333 40 H 9.894612 10.590920 10.412865 9.552586 8.817900 41 H 7.491143 8.275771 8.192074 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547506 4.970242 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222594 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621979 7.226280 8.671581 34 H 3.871154 4.583455 6.218041 6.559866 7.927886 35 H 6.001878 7.050693 9.126750 8.863408 9.893412 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774768 4.069522 2.667301 2.148976 42 H 2.696265 3.896510 6.103111 5.912483 7.107362 43 H 2.774749 3.498381 5.227462 5.401929 6.716460 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495579 13.745708 13.962549 12.959631 11.630339 33 H 9.524550 10.875753 11.432062 10.739867 9.370669 34 H 8.925884 10.206838 10.590848 9.772325 8.428682 35 H 11.131288 12.154807 12.072748 10.946681 9.804968 36 H 6.253651 7.325372 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313250 9.463152 9.570178 8.548668 7.261373 43 H 7.728331 8.978122 9.333052 8.520565 7.195146 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976952 5.218760 3.846253 0.000000 35 H 13.277887 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509915 5.819173 37 H 6.599375 10.693907 7.232789 6.964318 10.051236 38 H 4.576851 12.497792 9.255608 8.835359 11.406573 39 H 2.671842 14.632221 11.594141 11.015864 13.117244 40 H 2.674210 13.300929 11.368313 10.294085 11.072100 41 H 4.594478 10.880488 8.940866 7.885350 8.953254 42 H 10.893355 4.585137 3.830339 4.538536 6.140805 43 H 10.707467 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544384 6.333042 4.960388 4.305216 0.000000 41 H 4.111609 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078032 8.488064 10.397808 8.884591 43 H 3.317051 6.056959 7.692560 9.801920 9.050155 41 42 43 41 H 0.000000 42 H 6.518581 0.000000 43 H 6.679015 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961705288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000037 0.000021 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1784 1291. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2992 860. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000771 0.000000123 0.000000303 2 9 -0.000001450 -0.000001362 0.000000716 3 9 -0.000001191 -0.000000080 -0.000000560 4 8 -0.000000096 -0.000000108 0.000000074 5 1 -0.000000082 -0.000000359 0.000000355 6 7 -0.000001087 0.000000018 -0.000000635 7 7 -0.000001348 0.000000047 -0.000000812 8 7 -0.000000851 0.000000184 -0.000000665 9 7 0.000000472 0.000000200 0.000000054 10 7 0.000002098 0.000000677 0.000000405 11 6 -0.000001467 -0.000000026 -0.000000799 12 6 -0.000000709 0.000000136 -0.000000515 13 6 -0.000000558 0.000000265 -0.000000635 14 6 -0.000000415 -0.000000044 -0.000000192 15 6 -0.000000896 -0.000000435 -0.000000035 16 6 -0.000000953 -0.000000738 0.000000300 17 6 -0.000001377 -0.000001042 0.000000413 18 6 -0.000001728 -0.000001053 0.000000224 19 6 -0.000001682 -0.000000749 -0.000000125 20 6 -0.000001269 -0.000000431 -0.000000233 21 6 -0.000000179 0.000000046 -0.000000155 22 6 0.000000298 0.000000087 0.000000068 23 6 0.000001184 0.000000225 0.000000389 24 6 0.000000959 0.000000250 0.000000235 25 6 0.000001208 0.000000358 0.000000284 26 6 0.000001712 0.000000438 0.000000480 27 6 0.000001941 0.000000550 0.000000500 28 6 0.000001667 0.000000514 0.000000362 29 6 0.000001162 0.000000417 0.000000183 30 6 0.000000938 0.000000355 0.000000137 31 6 0.000001912 0.000000603 0.000000367 32 1 -0.000001847 -0.000000106 -0.000000913 33 1 -0.000000324 0.000000169 -0.000000378 34 1 -0.000000705 -0.000000745 0.000000447 35 1 -0.000002026 -0.000001330 0.000000357 36 1 -0.000000411 0.000000068 -0.000000298 37 1 0.000001565 0.000000279 0.000000563 38 1 0.000001941 0.000000451 0.000000571 39 1 0.000002343 0.000000606 0.000000626 40 1 0.000000946 0.000000421 0.000000055 41 1 0.000000542 0.000000268 -0.000000000 42 1 -0.000000785 0.000000348 -0.000000827 43 1 -0.000000223 0.000000505 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 115 DE= -9.09D-12 DEPred=-1.02D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00274 0.00370 0.00449 0.00642 Eigenvalues --- 0.01153 0.01507 0.01543 0.01711 0.01799 Eigenvalues --- 0.01814 0.01840 0.01934 0.02073 0.02075 Eigenvalues --- 0.02083 0.02124 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02544 Eigenvalues --- 0.02644 0.04294 0.04543 0.04955 0.05514 Eigenvalues --- 0.05686 0.06339 0.06725 0.07116 0.07510 Eigenvalues --- 0.07612 0.08517 0.09364 0.11628 0.12695 Eigenvalues --- 0.15059 0.15650 0.15801 0.15939 0.15985 Eigenvalues --- 0.16001 0.16009 0.16016 0.16061 0.16129 Eigenvalues --- 0.16185 0.16457 0.18871 0.21042 0.22051 Eigenvalues --- 0.22703 0.23008 0.23212 0.23656 0.23767 Eigenvalues --- 0.23835 0.24257 0.24696 0.24838 0.24982 Eigenvalues --- 0.25083 0.25404 0.25872 0.26000 0.26411 Eigenvalues --- 0.27729 0.28889 0.32158 0.33818 0.34322 Eigenvalues --- 0.34396 0.34826 0.35019 0.35239 0.35346 Eigenvalues --- 0.35368 0.35406 0.35450 0.35586 0.35851 Eigenvalues --- 0.35881 0.36131 0.36287 0.36855 0.40189 Eigenvalues --- 0.40584 0.41150 0.41466 0.42128 0.42502 Eigenvalues --- 0.43303 0.44504 0.44921 0.45771 0.46143 Eigenvalues --- 0.46665 0.46693 0.46931 0.47589 0.48841 Eigenvalues --- 0.49624 0.50937 0.51718 0.52430 0.52592 Eigenvalues --- 0.54227 0.54282 0.54785 0.55829 0.57215 Eigenvalues --- 0.60231 0.66844 1.26947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.30567897D-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= 8.33202632D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.86532 -0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08078 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 0.00000 0.00000 0.00000 0.00000 1.02085 D45 0.09629 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19649 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10824 -0.00000 0.00000 0.00000 0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08996 -0.00000 0.00000 -0.00003 -0.00003 -3.08999 D80 0.05223 -0.00000 0.00000 -0.00003 -0.00003 0.05220 D81 0.06225 -0.00000 0.00000 -0.00003 -0.00003 0.06222 D82 -3.07875 -0.00000 0.00000 -0.00003 -0.00003 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.813700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199680 5.353760 7.722905 2 9 0 -0.353523 7.414109 1.484381 3 9 0 2.963308 10.151450 4.811896 4 8 0 2.740276 5.924219 5.048016 5 1 0 1.794832 5.733457 4.986842 6 7 0 5.151503 6.093409 1.618921 7 7 0 4.904628 8.153381 2.518818 8 7 0 4.749089 7.200258 3.462765 9 7 0 1.888316 7.724064 8.746886 10 7 0 -0.113420 9.155271 15.937385 11 6 0 5.144337 7.439328 1.434988 12 6 0 4.894515 5.982189 2.908582 13 6 0 4.423723 7.547767 4.821984 14 6 0 2.926510 7.315733 5.137599 15 6 0 2.019883 8.094269 4.129285 16 6 0 1.196833 7.390917 3.244514 17 6 0 0.432052 8.102548 2.332739 18 6 0 0.409436 9.498738 2.320013 19 6 0 1.253615 10.187264 3.171576 20 6 0 2.052426 9.486096 4.033087 21 6 0 2.575590 7.839578 6.472955 22 6 0 2.212808 7.118831 7.595198 23 6 0 1.762088 5.501671 9.342433 24 6 0 1.641635 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062489 6.428580 12.129248 27 6 0 0.707168 6.896655 13.383989 28 6 0 0.552436 8.273067 13.593223 29 6 0 0.757209 9.172980 12.538529 30 6 0 1.111765 8.694499 11.288485 31 6 0 0.185240 8.759838 14.886356 32 1 0 5.327072 7.908262 0.477486 33 1 0 4.806020 5.068104 3.477522 34 1 0 1.175387 6.308202 3.204907 35 1 0 -0.315154 9.996471 1.675671 36 1 0 2.591971 8.917315 6.599777 37 1 0 1.604535 4.619033 9.947619 38 1 0 1.182062 5.359789 11.989190 39 1 0 0.550236 6.202916 14.202493 40 1 0 0.637056 10.238037 12.704111 41 1 0 1.271640 9.382213 10.465767 42 1 0 4.678252 8.595889 4.964097 43 1 0 5.011947 6.930228 5.505235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048621 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791793 4.439285 4.573249 0.966435 0.000000 6 N 6.820481 5.662831 5.608118 4.195394 4.768616 7 N 6.499011 5.409688 3.608214 4.006298 4.649516 8 N 5.296964 5.476896 3.703877 2.859480 3.633449 9 N 2.600736 7.606964 4.746784 4.200824 4.255489 10 N 9.342355 14.559486 11.585988 11.711603 11.630332 11 C 7.249724 5.498139 4.849330 4.596633 5.171542 12 C 5.552906 5.623224 4.973420 3.036657 3.740196 13 C 4.263258 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363896 2.464174 2.521802 16 C 5.021125 2.345679 3.632860 2.790348 2.478000 17 C 6.303510 1.345655 4.092857 4.176811 3.809728 18 C 7.041097 2.371933 3.627365 5.064781 4.817534 19 C 6.706146 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634405 4.184113 2.862422 2.982865 23 C 1.684113 8.359559 6.602207 4.424638 4.361877 24 C 2.559647 8.498664 6.067835 4.892954 4.870499 25 C 3.989777 9.719738 7.073191 6.352115 6.306128 26 C 4.675928 10.783764 8.427130 7.294738 7.213424 27 C 6.054419 11.957989 9.442702 8.635254 8.546819 28 C 6.759911 12.173029 9.297974 9.128214 9.058860 29 C 6.313272 11.248180 8.094760 8.402071 8.362712 30 C 5.005742 9.995345 6.891815 7.019256 6.996073 31 C 8.183787 13.480141 10.542722 10.552814 10.476170 32 H 8.294707 5.790266 5.422765 5.614062 6.127054 33 H 4.989778 6.008097 5.569250 2.732523 3.433365 34 H 4.729952 2.553587 4.533170 2.448137 1.972140 35 H 8.027963 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657040 37 H 2.417307 9.125395 7.670042 5.196107 5.087972 38 H 4.385974 10.813383 8.811719 7.136281 7.039033 39 H 6.739940 12.807581 10.468865 9.416920 9.311156 40 H 7.149152 11.611984 8.228366 9.035948 9.010434 41 H 4.961147 9.337017 5.951447 6.592923 6.603465 42 H 4.926027 6.230874 2.320338 3.301608 4.063021 43 H 3.913075 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361146 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521211 12 C 1.319711 2.205922 1.346091 6.793906 14.314243 13 C 3.592274 2.429529 1.440174 4.675920 12.112880 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484686 3.304368 2.948232 4.634285 12.046075 16 C 4.468276 3.854313 3.564058 5.555650 12.881719 17 C 5.178745 4.476734 4.552791 6.588266 13.656213 18 C 5.880050 4.696409 5.041972 6.829440 13.631734 19 C 5.862074 4.229972 4.607096 6.128155 12.880204 20 C 5.190645 3.493450 3.580826 5.035037 12.104241 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738198 5.838307 4.849366 1.340891 8.896657 23 C 8.455231 7.966734 6.810130 2.304266 7.769151 24 C 8.866282 8.018656 7.000689 1.337840 6.855097 25 C 10.289013 9.327624 8.364666 2.436104 5.384586 26 C 11.282701 10.492728 9.449573 3.714921 4.829027 27 C 12.602148 11.715373 10.717275 4.856175 3.506357 28 C 13.011004 11.899510 11.017667 5.056971 2.591668 29 C 12.166816 10.891982 10.109215 4.213706 3.508636 30 C 10.797482 9.570040 8.758126 2.829222 4.829665 31 C 14.415216 13.251280 12.399977 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582805 14.005499 34 H 4.286139 4.216947 3.692371 5.764241 13.110409 35 H 6.717251 5.599465 6.054674 7.747335 14.287925 36 H 6.271728 4.752495 4.176396 2.555202 9.724540 37 H 9.171803 8.863933 7.655343 3.341183 7.707536 38 H 11.128213 10.552231 9.423955 4.074447 5.627806 39 H 13.398878 12.620352 11.574403 5.819621 3.488078 40 H 12.666476 11.238246 10.561221 4.852354 3.491369 41 H 10.204717 8.823980 8.117611 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977836 3.228980 2.076943 4.571165 11.834270 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342754 3.971173 3.595251 2.565387 1.398191 17 C 4.842670 4.974042 4.736830 3.835185 2.397678 18 C 5.238676 5.729613 5.116702 4.363480 2.799917 19 C 5.069971 5.568480 4.443014 3.861284 2.425902 20 C 4.527614 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829698 5.517960 3.572512 2.566697 3.605725 23 C 8.815998 7.171990 5.630743 4.725180 5.827944 24 C 9.020057 7.602981 5.681666 4.787967 5.746608 25 C 10.384106 9.028336 7.001461 6.157608 7.021809 26 C 11.491314 9.995218 8.120750 7.290046 8.227425 27 C 12.757805 11.318316 9.356530 8.550090 9.423748 28 C 13.023185 11.758543 9.614965 8.834607 9.578700 29 C 12.064040 10.956018 8.696534 7.932780 8.571660 30 C 10.720471 9.585854 7.355249 6.559549 7.241484 31 C 14.397072 13.166612 10.987512 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367529 4.164736 34 H 4.490504 3.745131 3.834468 2.795864 2.181212 35 H 6.033486 6.691426 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641014 7.888612 6.541974 5.670635 6.789903 38 H 11.463650 9.829910 8.164829 7.335742 8.364055 39 H 13.625111 12.102640 10.237503 9.437019 10.354061 40 H 12.455581 11.497417 9.149007 8.428141 8.946261 41 H 10.016364 9.044137 6.719605 5.949647 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669615 4.969100 4.261261 2.989595 22 C 4.476013 5.642010 6.061657 5.468433 4.279989 23 C 6.408852 7.594036 8.192716 7.764844 6.644479 24 C 6.519514 7.596141 7.962531 7.366983 6.288565 25 C 7.823651 8.809539 9.055687 8.400702 7.402341 26 C 8.937709 9.958475 10.299196 9.716178 8.710695 27 C 10.163317 11.120252 11.369742 10.743374 9.795626 28 C 10.406211 11.262419 11.340546 10.619158 9.752826 29 C 9.473529 10.266923 10.229620 9.434776 8.609192 30 C 8.149358 9.000989 9.031807 8.254252 7.358823 31 C 11.765618 12.573236 12.590044 11.849685 11.036634 32 H 4.998296 5.238409 5.487045 5.389343 5.084797 33 H 4.298370 5.445179 6.348251 6.238507 5.235416 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941331 4.851465 4.839203 3.893138 2.683751 37 H 7.265066 8.455530 9.133463 8.777419 7.672718 38 H 8.977475 10.066394 10.546128 10.052857 9.004639 39 H 11.041138 12.021382 12.331893 11.749506 10.791324 40 H 9.894616 10.590926 10.412870 9.552588 8.817900 41 H 7.491152 8.275783 8.192086 7.338504 6.480725 42 H 4.065612 5.019726 5.101872 4.180160 2.924758 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728349 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809204 9.853329 10.012247 11.356743 33 H 4.650646 5.280671 6.621985 7.226285 8.671586 34 H 3.871153 4.583451 6.218034 6.559859 7.927878 35 H 6.001877 7.050689 9.126742 8.863398 9.893400 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942567 38 H 6.206458 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474656 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896512 6.103116 5.912487 7.107366 43 H 2.774750 3.498385 5.227471 5.401937 6.716468 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495587 13.745715 13.962550 12.959627 11.630335 33 H 9.524563 10.875766 11.432068 10.739867 9.370667 34 H 8.925867 10.206822 10.590839 9.772325 8.428682 35 H 11.131263 12.154781 12.072733 10.946680 9.804969 36 H 6.253653 7.325372 7.313211 6.220972 4.921853 37 H 2.885789 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313264 9.463164 9.570182 8.548663 7.261366 43 H 7.728352 8.978141 9.333060 8.520561 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850759 4.163917 0.000000 34 H 11.976943 5.218765 3.846252 0.000000 35 H 13.277871 6.134410 7.332250 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819173 37 H 6.599378 10.693911 7.232795 6.964311 10.051227 38 H 4.576850 12.497806 9.255628 8.835336 11.406540 39 H 2.671842 14.632231 11.594158 11.015843 13.117211 40 H 2.674210 13.300920 11.368308 10.294090 11.072107 41 H 4.594478 10.880478 8.940858 7.885359 8.953268 42 H 10.893358 4.585137 3.830339 4.538538 6.140805 43 H 10.707474 5.131678 2.760712 4.516373 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544379 6.333046 4.960388 4.305216 0.000000 41 H 4.111603 4.802830 4.302178 4.958979 2.478975 42 H 2.670455 7.078037 8.488086 10.397826 8.884578 43 H 3.317051 6.056967 7.692592 9.801946 9.050144 41 42 43 41 H 0.000000 42 H 6.518564 0.000000 43 H 6.678997 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962763650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000029 -0.000017 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2146 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2589 1222. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000732 0.000000118 0.000000300 2 9 -0.000001442 -0.000001366 0.000000708 3 9 -0.000001208 -0.000000104 -0.000000580 4 8 -0.000000110 -0.000000163 0.000000070 5 1 -0.000000054 -0.000000344 0.000000369 6 7 -0.000001096 -0.000000018 -0.000000619 7 7 -0.000001375 0.000000063 -0.000000868 8 7 -0.000000837 0.000000125 -0.000000658 9 7 0.000000478 0.000000159 0.000000022 10 7 0.000002102 0.000000683 0.000000425 11 6 -0.000001440 0.000000044 -0.000000802 12 6 -0.000000708 0.000000123 -0.000000504 13 6 -0.000000581 0.000000246 -0.000000569 14 6 -0.000000440 0.000000035 -0.000000192 15 6 -0.000000838 -0.000000490 0.000000037 16 6 -0.000000974 -0.000000704 0.000000258 17 6 -0.000001402 -0.000001069 0.000000398 18 6 -0.000001728 -0.000001092 0.000000207 19 6 -0.000001639 -0.000000685 -0.000000068 20 6 -0.000001272 -0.000000394 -0.000000249 21 6 -0.000000187 -0.000000001 -0.000000159 22 6 0.000000333 0.000000162 0.000000069 23 6 0.000001209 0.000000251 0.000000377 24 6 0.000000921 0.000000254 0.000000292 25 6 0.000001212 0.000000355 0.000000279 26 6 0.000001736 0.000000441 0.000000430 27 6 0.000001957 0.000000546 0.000000513 28 6 0.000001680 0.000000514 0.000000327 29 6 0.000001145 0.000000438 0.000000180 30 6 0.000000929 0.000000314 0.000000128 31 6 0.000001892 0.000000610 0.000000383 32 1 -0.000001844 -0.000000109 -0.000000924 33 1 -0.000000326 0.000000192 -0.000000378 34 1 -0.000000710 -0.000000757 0.000000458 35 1 -0.000002048 -0.000001327 0.000000347 36 1 -0.000000417 0.000000062 -0.000000303 37 1 0.000001567 0.000000281 0.000000563 38 1 0.000001957 0.000000458 0.000000572 39 1 0.000002351 0.000000602 0.000000638 40 1 0.000000938 0.000000414 0.000000054 41 1 0.000000531 0.000000272 -0.000000006 42 1 -0.000000766 0.000000351 -0.000000831 43 1 -0.000000226 0.000000510 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000016 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 116 DE= -2.14D-11 DEPred=-1.81D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00266 0.00382 0.00449 0.00637 Eigenvalues --- 0.01154 0.01504 0.01540 0.01713 0.01799 Eigenvalues --- 0.01810 0.01840 0.01954 0.02074 0.02075 Eigenvalues --- 0.02087 0.02125 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02401 0.02463 0.02467 0.02514 0.02551 Eigenvalues --- 0.02650 0.04292 0.04552 0.04954 0.05513 Eigenvalues --- 0.05690 0.06370 0.06732 0.07065 0.07509 Eigenvalues --- 0.07624 0.08517 0.09377 0.11654 0.12689 Eigenvalues --- 0.15041 0.15669 0.15805 0.15943 0.15986 Eigenvalues --- 0.16001 0.16008 0.16015 0.16063 0.16130 Eigenvalues --- 0.16195 0.16478 0.18874 0.21159 0.22051 Eigenvalues --- 0.22705 0.23007 0.23210 0.23653 0.23788 Eigenvalues --- 0.23836 0.24262 0.24682 0.24852 0.24981 Eigenvalues --- 0.25099 0.25404 0.25871 0.26003 0.26399 Eigenvalues --- 0.27736 0.28880 0.32153 0.33835 0.34355 Eigenvalues --- 0.34426 0.34833 0.35019 0.35243 0.35346 Eigenvalues --- 0.35369 0.35406 0.35450 0.35587 0.35851 Eigenvalues --- 0.35885 0.36135 0.36357 0.36856 0.40182 Eigenvalues --- 0.40632 0.41137 0.41444 0.42122 0.42501 Eigenvalues --- 0.43314 0.44487 0.44929 0.45769 0.46168 Eigenvalues --- 0.46662 0.46678 0.46937 0.47559 0.48863 Eigenvalues --- 0.49624 0.50893 0.51732 0.52428 0.52585 Eigenvalues --- 0.54228 0.54293 0.54769 0.55833 0.57223 Eigenvalues --- 0.60267 0.66924 1.26938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.72611371D-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= 8.41932344D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 -0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 -0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 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D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02085 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 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0.06227 D82 -3.07878 0.00000 0.00000 0.00005 0.00005 -3.07872 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.747703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199655 5.353762 7.722900 2 9 0 -0.353505 7.414134 1.484353 3 9 0 2.963314 10.151451 4.811900 4 8 0 2.740253 5.924220 5.048014 5 1 0 1.794807 5.733466 4.986838 6 7 0 5.151502 6.093394 1.618932 7 7 0 4.904636 8.153367 2.518829 8 7 0 4.749085 7.200246 3.462775 9 7 0 1.888306 7.724067 8.746886 10 7 0 -0.113399 9.155262 15.937396 11 6 0 5.144346 7.439313 1.435000 12 6 0 4.894505 5.982176 2.908592 13 6 0 4.423713 7.547756 4.821992 14 6 0 2.926497 7.315734 5.137599 15 6 0 2.019883 8.094276 4.129279 16 6 0 1.196836 7.390930 3.244499 17 6 0 0.432066 8.102568 2.332718 18 6 0 0.409460 9.498757 2.319994 19 6 0 1.253636 10.187277 3.171565 20 6 0 2.052435 9.486103 4.033082 21 6 0 2.575576 7.839580 6.472954 22 6 0 2.212792 7.118833 7.595196 23 6 0 1.762072 5.501673 9.342431 24 6 0 1.641626 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067518 26 6 0 1.062552 6.428583 12.129265 27 6 0 0.707236 6.896656 13.384008 28 6 0 0.552445 8.273062 13.593230 29 6 0 0.757155 9.172973 12.538522 30 6 0 1.111706 8.694494 11.288475 31 6 0 0.185256 8.759832 14.886365 32 1 0 5.327091 7.908247 0.477499 33 1 0 4.806000 5.068091 3.477530 34 1 0 1.175384 6.308216 3.204891 35 1 0 -0.315121 9.996496 1.675645 36 1 0 2.591961 8.917317 6.599776 37 1 0 1.604513 4.619036 9.947616 38 1 0 1.182176 5.359796 11.989216 39 1 0 0.550355 6.202919 14.202523 40 1 0 0.636956 10.238027 12.704094 41 1 0 1.271533 9.382207 10.465746 42 1 0 4.678249 8.595876 4.964107 43 1 0 5.011930 6.930212 5.505246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820475 5.662822 5.608122 4.195395 4.768619 7 N 6.499005 5.409681 3.608219 4.006299 4.649519 8 N 5.296958 5.476890 3.703880 2.859481 3.633451 9 N 2.600736 7.606982 4.746783 4.200823 4.255490 10 N 9.342354 14.559521 11.585992 11.711602 11.630334 11 C 7.249719 5.498130 4.849335 4.596634 5.171545 12 C 5.552899 5.623217 4.973423 3.036658 3.740199 13 C 4.263251 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464174 2.521803 16 C 5.021133 2.345679 3.632860 2.790348 2.478004 17 C 6.303520 1.345655 4.092857 4.176811 3.809731 18 C 7.041106 2.371933 3.627365 5.064781 4.817536 19 C 6.706152 3.622142 2.369595 4.889248 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800574 2.873010 2.392943 2.693298 22 C 1.769733 6.634417 4.184112 2.862421 2.982865 23 C 1.684113 8.359579 6.602206 4.424636 4.361879 24 C 2.559647 8.498686 6.067834 4.892952 4.870501 25 C 3.989777 9.719764 7.073191 6.352114 6.306131 26 C 4.675927 10.783816 8.427127 7.294736 7.213435 27 C 6.054418 11.958041 9.442701 8.635252 8.546829 28 C 6.759910 12.173061 9.297977 9.128213 9.058863 29 C 6.313271 11.248188 8.094766 8.402070 8.362706 30 C 5.005741 9.995348 6.891821 7.019255 6.996066 31 C 8.183786 13.480174 10.542725 10.552813 10.476172 32 H 8.294702 5.790256 5.422770 5.614063 6.127058 33 H 4.989770 6.008091 5.569253 2.732524 3.433368 34 H 4.729960 2.553587 4.533170 2.448136 1.972145 35 H 8.027974 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091213 2.203971 3.374697 3.657038 37 H 2.417308 9.125416 7.670041 5.196105 5.087975 38 H 4.385972 10.813453 8.811712 7.136278 7.039052 39 H 6.739939 12.807649 10.468862 9.416919 9.311171 40 H 7.149151 11.611976 8.228375 9.035948 9.010423 41 H 4.961147 9.336995 5.951456 6.592922 6.603450 42 H 4.926020 6.230871 2.320341 3.301608 4.063022 43 H 3.913064 6.722324 3.879940 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933343 6.031607 0.000000 10 N 15.559969 14.361143 13.530781 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793902 14.314236 13 C 3.592274 2.429529 1.440174 4.675914 12.112873 14 C 4.338868 3.387126 2.477943 3.777768 11.369277 15 C 4.484685 3.304367 2.948230 4.634293 12.046088 16 C 4.468271 3.854308 3.564054 5.555662 12.881740 17 C 5.178739 4.476728 4.552786 6.588281 13.656243 18 C 5.880046 4.696404 5.041969 6.829455 13.631765 19 C 5.862073 4.229971 4.607095 6.128166 12.880228 20 C 5.190646 3.493451 3.580827 5.035044 12.104255 21 C 5.765941 4.599792 3.767502 2.378330 9.926595 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455223 7.966727 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000681 1.337840 6.855097 25 C 10.289006 9.327618 8.364659 2.436105 5.384585 26 C 11.282684 10.492711 9.449553 3.714920 4.829027 27 C 12.602132 11.715358 10.717256 4.856174 3.506357 28 C 13.010998 11.899506 11.017660 5.056972 2.591668 29 C 12.166820 10.891990 10.109221 4.213708 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415209 13.251276 12.399971 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582800 14.005489 34 H 4.286131 4.216940 3.692365 5.764253 13.110429 35 H 6.717245 5.599459 6.054670 7.747353 14.287964 36 H 6.271730 4.752496 4.176397 2.555202 9.724544 37 H 9.171795 8.863927 7.655335 3.341183 7.707531 38 H 11.128185 10.552203 9.423922 4.074444 5.627807 39 H 13.398854 12.620330 11.574377 5.819620 3.488078 40 H 12.666488 11.238262 10.561236 4.852357 3.491369 41 H 10.204732 8.824000 8.117630 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780508 11.986905 43 H 3.977836 3.228980 2.076943 4.571155 11.834256 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770212 2.560651 1.563581 0.000000 16 C 4.342749 3.971169 3.595249 2.565387 1.398191 17 C 4.842663 4.974038 4.736828 3.835185 2.397678 18 C 5.238671 5.729609 5.116701 4.363480 2.799918 19 C 5.069970 5.568479 4.443013 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517956 3.572507 2.566697 3.605730 23 C 8.815991 7.171981 5.630733 4.725179 5.827951 24 C 9.020052 7.602974 5.681657 4.787966 5.746616 25 C 10.384101 9.028328 7.001452 6.157608 7.021819 26 C 11.491298 9.995197 8.120726 7.290043 8.227442 27 C 12.757790 11.318297 9.356508 8.550088 9.423765 28 C 13.023181 11.758535 9.614957 8.834608 9.578711 29 C 12.064047 10.956022 8.696540 7.932783 8.571665 30 C 10.720478 9.585859 7.355257 6.559552 7.241487 31 C 14.397069 13.166604 10.987505 10.229285 10.932691 32 H 1.081713 3.131628 4.452041 5.275458 4.930286 33 H 3.147873 1.080312 2.846482 3.367530 4.164735 34 H 4.490496 3.745124 3.834464 2.795863 2.181212 35 H 6.033480 6.691422 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666088 37 H 9.641007 7.888604 6.541966 5.670634 6.789910 38 H 11.463624 9.829877 8.164792 7.335735 8.364075 39 H 13.625090 12.102614 10.237473 9.437016 10.354081 40 H 12.455595 11.497429 9.149023 8.428146 8.946263 41 H 10.016381 9.044154 6.719628 5.949653 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539086 4.669619 4.969104 4.261264 2.989597 22 C 4.476022 5.642020 6.061667 5.468440 4.279993 23 C 6.408866 7.594053 8.192732 7.764855 6.644485 24 C 6.519528 7.596160 7.962549 7.366996 6.288572 25 C 7.823668 8.809562 9.055710 8.400718 7.402351 26 C 8.937741 9.958517 10.299237 9.716207 8.710711 27 C 10.163349 11.120294 11.369784 10.743403 9.795643 28 C 10.406230 11.262445 11.340574 10.619179 9.752839 29 C 9.473535 10.266931 10.229630 9.434785 8.609199 30 C 8.149361 9.000992 9.031812 8.254257 7.358827 31 C 11.765638 12.573264 12.590074 11.849708 11.036648 32 H 4.998291 5.238403 5.487039 5.389342 5.084798 33 H 4.298366 5.445175 6.348248 6.238507 5.235417 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851468 4.839206 3.893140 2.683752 37 H 7.265079 8.455548 9.133479 8.777430 7.672724 38 H 8.977516 10.066450 10.546181 10.052892 9.004656 39 H 11.041178 12.021436 12.331946 11.749542 10.791343 40 H 9.894613 10.590921 10.412867 9.552590 8.817904 41 H 7.491139 8.275766 8.192071 7.338496 6.480723 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414802 6.329724 5.216616 4.263463 2.792919 29 C 6.471144 5.547507 4.970241 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809203 9.853323 10.012242 11.356739 33 H 4.650645 5.280667 6.621975 7.226276 8.671577 34 H 3.871156 4.583459 6.218048 6.559873 7.927895 35 H 6.001882 7.050700 9.126761 8.863420 9.893428 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206452 4.843944 2.713278 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896507 6.103106 5.912478 7.107357 43 H 2.774748 3.498377 5.227455 5.401922 6.716453 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495573 13.745703 13.962547 12.959634 11.630342 33 H 9.524540 10.875744 11.432058 10.739868 9.370670 34 H 8.925899 10.206853 10.590858 9.772329 8.428684 35 H 11.131314 12.154834 12.072768 10.946691 9.804975 36 H 6.253650 7.325371 7.313213 6.220979 4.921860 37 H 2.885788 4.219176 5.267756 5.307462 4.318578 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313237 9.463140 9.570174 8.548671 7.261376 43 H 7.728314 8.978107 9.333045 8.520566 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850749 4.163917 0.000000 34 H 11.976962 5.218758 3.846246 0.000000 35 H 13.277908 6.134402 7.332247 4.261879 0.000000 36 H 8.630446 6.780961 5.428345 4.509916 5.819177 37 H 6.599373 10.693906 7.232785 6.964325 10.051247 38 H 4.576851 12.497782 9.255592 8.835379 11.406605 39 H 2.671842 14.632212 11.594129 11.015883 13.117277 40 H 2.674210 13.300935 11.368318 10.294085 11.072104 41 H 4.594478 10.880495 8.940873 7.885346 8.953250 42 H 10.893350 4.585137 3.830339 4.538534 6.140803 43 H 10.707459 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212515 0.000000 39 H 8.326937 4.660919 2.451282 0.000000 40 H 6.544388 6.333040 4.960388 4.305216 0.000000 41 H 4.111614 4.802825 4.302178 4.958979 2.478976 42 H 2.670456 7.078028 8.488045 10.397793 8.884600 43 H 3.317051 6.056953 7.692535 9.801900 9.050163 41 42 43 41 H 0.000000 42 H 6.518593 0.000000 43 H 6.679027 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167034 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960848349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000051 0.000029 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3465 1167. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2147 431. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000819 0.000000118 0.000000340 2 9 -0.000001447 -0.000001366 0.000000703 3 9 -0.000001222 -0.000000123 -0.000000585 4 8 -0.000000075 -0.000000112 0.000000008 5 1 -0.000000106 -0.000000353 0.000000346 6 7 -0.000001050 0.000000016 -0.000000654 7 7 -0.000001321 0.000000057 -0.000000832 8 7 -0.000000844 0.000000150 -0.000000674 9 7 0.000000492 0.000000197 0.000000018 10 7 0.000002098 0.000000674 0.000000395 11 6 -0.000001515 -0.000000023 -0.000000792 12 6 -0.000000718 0.000000158 -0.000000506 13 6 -0.000000623 0.000000261 -0.000000604 14 6 -0.000000391 -0.000000002 -0.000000189 15 6 -0.000000866 -0.000000490 0.000000043 16 6 -0.000000953 -0.000000725 0.000000288 17 6 -0.000001371 -0.000001020 0.000000406 18 6 -0.000001704 -0.000001049 0.000000248 19 6 -0.000001701 -0.000000788 -0.000000123 20 6 -0.000001231 -0.000000359 -0.000000237 21 6 -0.000000191 0.000000066 -0.000000226 22 6 0.000000243 0.000000092 0.000000134 23 6 0.000001169 0.000000242 0.000000343 24 6 0.000000966 0.000000231 0.000000325 25 6 0.000001212 0.000000378 0.000000257 26 6 0.000001718 0.000000452 0.000000435 27 6 0.000001934 0.000000543 0.000000506 28 6 0.000001677 0.000000498 0.000000328 29 6 0.000001164 0.000000433 0.000000185 30 6 0.000000951 0.000000301 0.000000112 31 6 0.000001897 0.000000628 0.000000438 32 1 -0.000001845 -0.000000112 -0.000000916 33 1 -0.000000330 0.000000166 -0.000000368 34 1 -0.000000713 -0.000000756 0.000000458 35 1 -0.000002039 -0.000001334 0.000000364 36 1 -0.000000412 0.000000079 -0.000000288 37 1 0.000001559 0.000000265 0.000000556 38 1 0.000001925 0.000000453 0.000000583 39 1 0.000002340 0.000000604 0.000000634 40 1 0.000000947 0.000000424 0.000000061 41 1 0.000000543 0.000000274 0.000000001 42 1 -0.000000765 0.000000358 -0.000000832 43 1 -0.000000221 0.000000496 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000021 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 117 DE= 1.14D-11 DEPred=-5.75D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00090 0.00284 0.00369 0.00449 0.00642 Eigenvalues --- 0.01155 0.01504 0.01543 0.01711 0.01799 Eigenvalues --- 0.01811 0.01839 0.01938 0.02073 0.02075 Eigenvalues --- 0.02083 0.02124 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02275 Eigenvalues --- 0.02407 0.02467 0.02470 0.02515 0.02548 Eigenvalues --- 0.02644 0.04290 0.04531 0.04956 0.05515 Eigenvalues --- 0.05688 0.06356 0.06724 0.07112 0.07510 Eigenvalues --- 0.07615 0.08517 0.09363 0.11623 0.12695 Eigenvalues --- 0.15062 0.15657 0.15800 0.15941 0.15986 Eigenvalues --- 0.16002 0.16008 0.16017 0.16061 0.16128 Eigenvalues --- 0.16187 0.16460 0.18870 0.21068 0.22051 Eigenvalues --- 0.22705 0.23007 0.23208 0.23662 0.23757 Eigenvalues --- 0.23834 0.24258 0.24706 0.24842 0.24982 Eigenvalues --- 0.25086 0.25409 0.25873 0.25996 0.26410 Eigenvalues --- 0.27735 0.28887 0.32157 0.33835 0.34316 Eigenvalues --- 0.34396 0.34834 0.35020 0.35240 0.35346 Eigenvalues --- 0.35368 0.35407 0.35450 0.35587 0.35851 Eigenvalues --- 0.35882 0.36140 0.36282 0.36856 0.40217 Eigenvalues --- 0.40584 0.41163 0.41470 0.42129 0.42502 Eigenvalues --- 0.43313 0.44496 0.44917 0.45769 0.46136 Eigenvalues --- 0.46665 0.46689 0.46931 0.47590 0.48832 Eigenvalues --- 0.49624 0.50936 0.51721 0.52429 0.52611 Eigenvalues --- 0.54228 0.54291 0.54771 0.55835 0.57214 Eigenvalues --- 0.60232 0.66840 1.26945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.98839264D-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= 8.97143868D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33329 -0.00000 0.00000 0.00000 0.00000 -0.33329 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02085 D45 0.09630 -0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02806 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00001 0.00001 -3.11566 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00001 -0.00001 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00005 -0.00005 -3.08999 D80 0.05225 -0.00000 0.00000 -0.00005 -0.00005 0.05220 D81 0.06227 -0.00000 0.00000 -0.00006 -0.00006 0.06222 D82 -3.07872 -0.00000 0.00000 -0.00005 -0.00005 -3.07878 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.518245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199681 5.353760 7.722905 2 9 0 -0.353522 7.414109 1.484379 3 9 0 2.963307 10.151451 4.811897 4 8 0 2.740276 5.924219 5.048016 5 1 0 1.794831 5.733458 4.986843 6 7 0 5.151503 6.093408 1.618922 7 7 0 4.904628 8.153380 2.518818 8 7 0 4.749089 7.200258 3.462766 9 7 0 1.888316 7.724064 8.746887 10 7 0 -0.113420 9.155270 15.937385 11 6 0 5.144337 7.439327 1.434989 12 6 0 4.894515 5.982189 2.908583 13 6 0 4.423722 7.547767 4.821985 14 6 0 2.926509 7.315734 5.137599 15 6 0 2.019883 8.094270 4.129285 16 6 0 1.196833 7.390917 3.244513 17 6 0 0.432052 8.102549 2.332738 18 6 0 0.409437 9.498738 2.320012 19 6 0 1.253616 10.187264 3.171575 20 6 0 2.052426 9.486097 4.033086 21 6 0 2.575589 7.839579 6.472955 22 6 0 2.212808 7.118831 7.595198 23 6 0 1.762090 5.501671 9.342434 24 6 0 1.641635 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067516 26 6 0 1.062489 6.428580 12.129249 27 6 0 0.707168 6.896655 13.383989 28 6 0 0.552436 8.273066 13.593223 29 6 0 0.757209 9.172979 12.538530 30 6 0 1.111765 8.694498 11.288485 31 6 0 0.185240 8.759838 14.886356 32 1 0 5.327073 7.908261 0.477486 33 1 0 4.806019 5.068104 3.477523 34 1 0 1.175387 6.308202 3.204906 35 1 0 -0.315153 9.996472 1.675669 36 1 0 2.591969 8.917316 6.599777 37 1 0 1.604537 4.619033 9.947619 38 1 0 1.182063 5.359789 11.989190 39 1 0 0.550236 6.202916 14.202493 40 1 0 0.637056 10.238037 12.704111 41 1 0 1.271640 9.382213 10.465767 42 1 0 4.678251 8.595890 4.964097 43 1 0 5.011947 6.930228 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048623 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948824 4.239692 0.000000 5 H 2.791794 4.439286 4.573249 0.966435 0.000000 6 N 6.820479 5.662830 5.608119 4.195393 4.768616 7 N 6.499010 5.409688 3.608216 4.006298 4.649517 8 N 5.296963 5.476895 3.703877 2.859480 3.633449 9 N 2.600736 7.606965 4.746784 4.200824 4.255489 10 N 9.342355 14.559488 11.585988 11.711603 11.630331 11 C 7.249723 5.498138 4.849331 4.596633 5.171542 12 C 5.552904 5.623223 4.973420 3.036656 3.740196 13 C 4.263257 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854598 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464174 2.521802 16 C 5.021126 2.345679 3.632860 2.790348 2.478000 17 C 6.303511 1.345655 4.092857 4.176811 3.809729 18 C 7.041099 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800570 2.873011 2.392943 2.693299 22 C 1.769733 6.634407 4.184113 2.862422 2.982865 23 C 1.684113 8.359561 6.602207 4.424638 4.361877 24 C 2.559647 8.498666 6.067835 4.892954 4.870499 25 C 3.989777 9.719740 7.073191 6.352115 6.306128 26 C 4.675928 10.783766 8.427130 7.294738 7.213424 27 C 6.054419 11.957991 9.442702 8.635254 8.546819 28 C 6.759911 12.173031 9.297974 9.128214 9.058860 29 C 6.313272 11.248182 8.094760 8.402071 8.362712 30 C 5.005742 9.995347 6.891815 7.019256 6.996073 31 C 8.183787 13.480143 10.542722 10.552814 10.476170 32 H 8.294706 5.790265 5.422767 5.614061 6.127054 33 H 4.989776 6.008096 5.569251 2.732522 3.433365 34 H 4.729953 2.553587 4.533170 2.448137 1.972141 35 H 8.027965 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657039 37 H 2.417307 9.125398 7.670042 5.196107 5.087972 38 H 4.385974 10.813385 8.811719 7.136281 7.039033 39 H 6.739940 12.807583 10.468865 9.416921 9.311156 40 H 7.149152 11.611985 8.228366 9.035948 9.010434 41 H 4.961147 9.337018 5.951446 6.592923 6.603465 42 H 4.926026 6.230873 2.320338 3.301608 4.063021 43 H 3.913074 6.722327 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933346 6.031611 0.000000 10 N 15.559974 14.361147 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521211 12 C 1.319711 2.205922 1.346091 6.793905 14.314243 13 C 3.592274 2.429529 1.440174 4.675919 12.112880 14 C 4.338867 3.387126 2.477942 3.777768 11.369276 15 C 4.484686 3.304368 2.948232 4.634286 12.046076 16 C 4.468276 3.854312 3.564058 5.555651 12.881720 17 C 5.178744 4.476733 4.552790 6.588267 13.656215 18 C 5.880050 4.696408 5.041971 6.829441 13.631735 19 C 5.862075 4.229972 4.607096 6.128156 12.880206 20 C 5.190646 3.493451 3.580826 5.035038 12.104242 21 C 5.765941 4.599793 3.767502 2.378330 9.926593 22 C 6.738197 5.838307 4.849366 1.340891 8.896657 23 C 8.455229 7.966733 6.810129 2.304266 7.769151 24 C 8.866281 8.018656 7.000688 1.337840 6.855097 25 C 10.289012 9.327624 8.364666 2.436104 5.384586 26 C 11.282701 10.492728 9.449573 3.714921 4.829028 27 C 12.602147 11.715373 10.717274 4.856175 3.506357 28 C 13.011004 11.899510 11.017667 5.056971 2.591668 29 C 12.166816 10.891983 10.109215 4.213706 3.508636 30 C 10.797481 9.570040 8.758125 2.829222 4.829665 31 C 14.415215 13.251280 12.399977 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957788 16.436620 33 H 2.150582 3.232300 2.132965 6.582804 14.005498 34 H 4.286138 4.216946 3.692370 5.764242 13.110410 35 H 6.717251 5.599464 6.054674 7.747337 14.287927 36 H 6.271729 4.752495 4.176397 2.555202 9.724540 37 H 9.171801 8.863932 7.655342 3.341183 7.707536 38 H 11.128212 10.552231 9.423954 4.074447 5.627806 39 H 13.398877 12.620352 11.574403 5.819621 3.488078 40 H 12.666476 11.238246 10.561221 4.852354 3.491369 41 H 10.204716 8.823980 8.117610 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977836 3.228979 2.076943 4.571164 11.834270 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563582 0.000000 16 C 4.342754 3.971173 3.595251 2.565387 1.398191 17 C 4.842669 4.974042 4.736830 3.835185 2.397678 18 C 5.238675 5.729612 5.116702 4.363480 2.799917 19 C 5.069971 5.568480 4.443013 3.861284 2.425902 20 C 4.527615 4.649661 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572512 2.566697 3.605726 23 C 8.815997 7.171989 5.630742 4.725180 5.827945 24 C 9.020056 7.602980 5.681666 4.787967 5.746609 25 C 10.384106 9.028335 7.001461 6.157608 7.021809 26 C 11.491314 9.995217 8.120749 7.290046 8.227426 27 C 12.757804 11.318315 9.356529 8.550090 9.423749 28 C 13.023185 11.758542 9.614964 8.834607 9.578700 29 C 12.064040 10.956017 8.696534 7.932780 8.571660 30 C 10.720470 9.585853 7.355248 6.559549 7.241484 31 C 14.397072 13.166611 10.987512 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275457 4.930288 33 H 3.147873 1.080312 2.846482 3.367529 4.164736 34 H 4.490503 3.745130 3.834468 2.795863 2.181212 35 H 6.033486 6.691426 6.192931 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666087 37 H 9.641013 7.888611 6.541973 5.670634 6.789904 38 H 11.463650 9.829909 8.164829 7.335742 8.364056 39 H 13.625111 12.102639 10.237502 9.437019 10.354062 40 H 12.455581 11.497416 9.149006 8.428141 8.946262 41 H 10.016364 9.044137 6.719605 5.949647 6.509199 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766799 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969101 4.261262 2.989596 22 C 4.476014 5.642011 6.061658 5.468434 4.279990 23 C 6.408854 7.594038 8.192718 7.764845 6.644480 24 C 6.519515 7.596143 7.962533 7.366985 6.288566 25 C 7.823652 8.809541 9.055689 8.400703 7.402342 26 C 8.937711 9.958476 10.299197 9.716179 8.710696 27 C 10.163319 11.120253 11.369744 10.743375 9.795627 28 C 10.406212 11.262420 11.340547 10.619160 9.752827 29 C 9.473530 10.266925 10.229622 9.434777 8.609193 30 C 8.149359 9.000990 9.031809 8.254253 7.358823 31 C 11.765619 12.573237 12.590046 11.849686 11.036635 32 H 4.998296 5.238409 5.487045 5.389344 5.084798 33 H 4.298369 5.445179 6.348250 6.238507 5.235416 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265067 8.455532 9.133465 8.777421 7.672719 38 H 8.977476 10.066396 10.546130 10.052858 9.004640 39 H 11.041140 12.021384 12.331894 11.749507 10.791324 40 H 9.894617 10.590927 10.412871 9.552590 8.817900 41 H 7.491152 8.275785 8.192087 7.338505 6.480725 42 H 4.065612 5.019725 5.101871 4.180160 2.924758 43 H 4.458497 5.693374 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022794 4.728350 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403750 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471140 5.547506 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477414 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597047 7.809204 9.853328 10.012246 11.356743 33 H 4.650645 5.280670 6.621984 7.226284 8.671585 34 H 3.871153 4.583452 6.218035 6.559860 7.927879 35 H 6.001878 7.050690 9.126744 8.863400 9.893403 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942567 38 H 6.206458 4.843947 2.713279 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652331 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474656 3.774766 4.069524 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774750 3.498384 5.227469 5.401936 6.716467 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495587 13.745715 13.962550 12.959627 11.630335 33 H 9.524561 10.875765 11.432067 10.739865 9.370666 34 H 8.925868 10.206823 10.590840 9.772326 8.428683 35 H 11.131266 12.154784 12.072735 10.946682 9.804971 36 H 6.253653 7.325372 7.313210 6.220972 4.921853 37 H 2.885790 4.219179 5.267761 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313264 9.463164 9.570182 8.548662 7.261365 43 H 7.728351 8.978140 9.333059 8.520560 7.195140 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850758 4.163917 0.000000 34 H 11.976944 5.218764 3.846252 0.000000 35 H 13.277873 6.134409 7.332250 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819173 37 H 6.599378 10.693910 7.232794 6.964312 10.051230 38 H 4.576850 12.497806 9.255626 8.835337 11.406542 39 H 2.671842 14.632231 11.594157 11.015844 13.117213 40 H 2.674210 13.300920 11.368307 10.294091 11.072109 41 H 4.594478 10.880479 8.940857 7.885360 8.953270 42 H 10.893358 4.585137 3.830339 4.538537 6.140804 43 H 10.707473 5.131678 2.760713 4.516373 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544379 6.333046 4.960388 4.305216 0.000000 41 H 4.111603 4.802830 4.302178 4.958979 2.478975 42 H 2.670456 7.078036 8.488086 10.397826 8.884578 43 H 3.317051 6.056966 7.692591 9.801945 9.050142 41 42 43 41 H 0.000000 42 H 6.518563 0.000000 43 H 6.678996 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962528124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000051 -0.000029 0.000017 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3344 2674. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000712 0.000000118 0.000000306 2 9 -0.000001441 -0.000001367 0.000000704 3 9 -0.000001206 -0.000000105 -0.000000580 4 8 -0.000000109 -0.000000173 0.000000081 5 1 -0.000000051 -0.000000342 0.000000374 6 7 -0.000001101 -0.000000011 -0.000000634 7 7 -0.000001385 0.000000047 -0.000000878 8 7 -0.000000833 0.000000124 -0.000000648 9 7 0.000000482 0.000000156 0.000000007 10 7 0.000002106 0.000000682 0.000000424 11 6 -0.000001426 0.000000053 -0.000000807 12 6 -0.000000708 0.000000134 -0.000000495 13 6 -0.000000581 0.000000238 -0.000000561 14 6 -0.000000449 0.000000058 -0.000000207 15 6 -0.000000828 -0.000000517 0.000000047 16 6 -0.000000974 -0.000000689 0.000000254 17 6 -0.000001405 -0.000001071 0.000000402 18 6 -0.000001727 -0.000001110 0.000000197 19 6 -0.000001640 -0.000000656 -0.000000066 20 6 -0.000001276 -0.000000397 -0.000000243 21 6 -0.000000186 -0.000000009 -0.000000162 22 6 0.000000341 0.000000176 0.000000077 23 6 0.000001213 0.000000252 0.000000369 24 6 0.000000904 0.000000248 0.000000300 25 6 0.000001216 0.000000357 0.000000280 26 6 0.000001743 0.000000441 0.000000428 27 6 0.000001957 0.000000565 0.000000521 28 6 0.000001682 0.000000508 0.000000325 29 6 0.000001139 0.000000434 0.000000193 30 6 0.000000927 0.000000313 0.000000127 31 6 0.000001890 0.000000606 0.000000370 32 1 -0.000001843 -0.000000110 -0.000000926 33 1 -0.000000328 0.000000189 -0.000000373 34 1 -0.000000714 -0.000000755 0.000000460 35 1 -0.000002051 -0.000001327 0.000000347 36 1 -0.000000416 0.000000061 -0.000000303 37 1 0.000001571 0.000000281 0.000000568 38 1 0.000001962 0.000000452 0.000000567 39 1 0.000002353 0.000000604 0.000000635 40 1 0.000000936 0.000000411 0.000000052 41 1 0.000000528 0.000000272 -0.000000007 42 1 -0.000000762 0.000000349 -0.000000829 43 1 -0.000000223 0.000000509 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 118 DE= -1.09D-11 DEPred=-6.52D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00272 0.00383 0.00449 0.00636 Eigenvalues --- 0.01154 0.01502 0.01540 0.01712 0.01799 Eigenvalues --- 0.01807 0.01840 0.01957 0.02074 0.02076 Eigenvalues --- 0.02088 0.02125 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02197 0.02211 0.02217 0.02272 Eigenvalues --- 0.02397 0.02464 0.02467 0.02514 0.02554 Eigenvalues --- 0.02650 0.04289 0.04557 0.04954 0.05511 Eigenvalues --- 0.05680 0.06371 0.06734 0.07062 0.07506 Eigenvalues --- 0.07623 0.08517 0.09380 0.11646 0.12686 Eigenvalues --- 0.15026 0.15675 0.15807 0.15942 0.15987 Eigenvalues --- 0.16001 0.16008 0.16016 0.16063 0.16130 Eigenvalues --- 0.16196 0.16482 0.18876 0.21148 0.22051 Eigenvalues --- 0.22704 0.23007 0.23210 0.23654 0.23793 Eigenvalues --- 0.23834 0.24262 0.24682 0.24857 0.24981 Eigenvalues --- 0.25103 0.25408 0.25870 0.26008 0.26393 Eigenvalues --- 0.27735 0.28882 0.32151 0.33849 0.34359 Eigenvalues --- 0.34432 0.34838 0.35020 0.35243 0.35346 Eigenvalues --- 0.35369 0.35406 0.35450 0.35587 0.35851 Eigenvalues --- 0.35885 0.36143 0.36380 0.36859 0.40183 Eigenvalues --- 0.40638 0.41149 0.41427 0.42126 0.42500 Eigenvalues --- 0.43320 0.44486 0.44928 0.45769 0.46179 Eigenvalues --- 0.46662 0.46677 0.46939 0.47562 0.48873 Eigenvalues --- 0.49627 0.50891 0.51733 0.52427 0.52608 Eigenvalues --- 0.54227 0.54296 0.54760 0.55838 0.57220 Eigenvalues --- 0.60269 0.66954 1.26938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-8.56275622D-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= 9.11738060D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 -0.00000 -0.00000 1.93348 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 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2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 -0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17861 D44 1.02085 0.00000 0.00000 -0.00000 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-3.10800 0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99366 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05817 D70 -0.04293 -0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00001 -0.00001 0.08440 D72 -3.11566 -0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00001 0.00001 0.00115 D79 -3.08999 0.00000 0.00000 0.00007 0.00007 -3.08993 D80 0.05220 0.00000 0.00000 0.00007 0.00007 0.05226 D81 0.06222 0.00000 0.00000 0.00007 0.00007 0.06229 D82 -3.07878 0.00000 0.00000 0.00007 0.00007 -3.07871 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.688759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199650 5.353762 7.722900 2 9 0 -0.353501 7.414139 1.484346 3 9 0 2.963316 10.151451 4.811901 4 8 0 2.740248 5.924220 5.048014 5 1 0 1.794802 5.733468 4.986837 6 7 0 5.151499 6.093392 1.618934 7 7 0 4.904639 8.153365 2.518832 8 7 0 4.749084 7.200243 3.462777 9 7 0 1.888304 7.724067 8.746887 10 7 0 -0.113395 9.155260 15.937399 11 6 0 5.144349 7.439311 1.435003 12 6 0 4.894501 5.982173 2.908593 13 6 0 4.423711 7.547753 4.821994 14 6 0 2.926494 7.315734 5.137599 15 6 0 2.019883 8.094278 4.129277 16 6 0 1.196837 7.390933 3.244496 17 6 0 0.432070 8.102572 2.332714 18 6 0 0.409467 9.498761 2.319989 19 6 0 1.253642 10.187280 3.171562 20 6 0 2.052437 9.486105 4.033080 21 6 0 2.575573 7.839580 6.472954 22 6 0 2.212788 7.118833 7.595196 23 6 0 1.762068 5.501673 9.342431 24 6 0 1.641625 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067519 26 6 0 1.062567 6.428584 12.129269 27 6 0 0.707253 6.896656 13.384013 28 6 0 0.552448 8.273061 13.593231 29 6 0 0.757142 9.172972 12.538520 30 6 0 1.111692 8.694493 11.288473 31 6 0 0.185259 8.759830 14.886367 32 1 0 5.327096 7.908245 0.477502 33 1 0 4.805992 5.068088 3.477530 34 1 0 1.175383 6.308219 3.204887 35 1 0 -0.315111 9.996501 1.675637 36 1 0 2.591958 8.917317 6.599776 37 1 0 1.604508 4.619037 9.947616 38 1 0 1.182204 5.359798 11.989223 39 1 0 0.550384 6.202920 14.202531 40 1 0 0.636932 10.238024 12.704090 41 1 0 1.271507 9.382205 10.465741 42 1 0 4.678248 8.595873 4.964109 43 1 0 5.011925 6.930209 5.505248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048637 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787953 4.948824 4.239692 0.000000 5 H 2.791795 4.439290 4.573248 0.966435 0.000000 6 N 6.820474 5.662818 5.608122 4.195396 4.768620 7 N 6.499005 5.409681 3.608220 4.006300 4.649521 8 N 5.296957 5.476888 3.703881 2.859481 3.633452 9 N 2.600736 7.606986 4.746783 4.200823 4.255490 10 N 9.342353 14.559529 11.585993 11.711601 11.630335 11 C 7.249718 5.498129 4.849336 4.596635 5.171547 12 C 5.552898 5.623213 4.973423 3.036658 3.740199 13 C 4.263250 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854598 1.406777 1.951159 15 C 4.522927 3.618176 2.363896 2.464174 2.521804 16 C 5.021136 2.345679 3.632860 2.790348 2.478004 17 C 6.303523 1.345655 4.092858 4.176811 3.809732 18 C 7.041110 2.371933 3.627365 5.064781 4.817537 19 C 6.706154 3.622142 2.369595 4.889248 4.839888 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800575 2.873010 2.392942 2.693298 22 C 1.769734 6.634420 4.184112 2.862420 2.982866 23 C 1.684113 8.359584 6.602206 4.424635 4.361880 24 C 2.559647 8.498692 6.067834 4.892952 4.870502 25 C 3.989777 9.719771 7.073191 6.352113 6.306131 26 C 4.675927 10.783828 8.427126 7.294736 7.213438 27 C 6.054417 11.958053 9.442701 8.635252 8.546831 28 C 6.759910 12.173068 9.297978 9.128213 9.058863 29 C 6.313271 11.248190 8.094767 8.402069 8.362705 30 C 5.005741 9.995348 6.891822 7.019254 6.996065 31 C 8.183785 13.480182 10.542726 10.552812 10.476173 32 H 8.294702 5.790255 5.422771 5.614064 6.127060 33 H 4.989768 6.008086 5.569253 2.732523 3.433366 34 H 4.729962 2.553587 4.533170 2.448136 1.972146 35 H 8.027978 2.589722 4.539631 6.106686 5.795622 36 H 3.756892 6.091214 2.203971 3.374697 3.657038 37 H 2.417308 9.125422 7.670041 5.196105 5.087976 38 H 4.385972 10.813470 8.811711 7.136277 7.039056 39 H 6.739938 12.807665 10.468862 9.416919 9.311175 40 H 7.149151 11.611974 8.228378 9.035947 9.010421 41 H 4.961147 9.336989 5.951458 6.592922 6.603446 42 H 4.926018 6.230870 2.320341 3.301608 4.063022 43 H 3.913062 6.722324 3.879940 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559968 14.361142 13.530780 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675913 12.112871 14 C 4.338867 3.387126 2.477943 3.777768 11.369278 15 C 4.484684 3.304367 2.948230 4.634295 12.046091 16 C 4.468268 3.854308 3.564052 5.555665 12.881745 17 C 5.178735 4.476728 4.552784 6.588285 13.656250 18 C 5.880042 4.696403 5.041966 6.829459 13.631773 19 C 5.862070 4.229970 4.607093 6.128169 12.880235 20 C 5.190645 3.493451 3.580826 5.035046 12.104259 21 C 5.765941 4.599793 3.767501 2.378330 9.926595 22 C 6.738194 5.838304 4.849362 1.340891 8.896658 23 C 8.455222 7.966726 6.810120 2.304266 7.769149 24 C 8.866274 8.018650 7.000680 1.337840 6.855097 25 C 10.289005 9.327618 8.364657 2.436105 5.384585 26 C 11.282680 10.492707 9.449548 3.714920 4.829027 27 C 12.602128 11.715354 10.717252 4.856174 3.506357 28 C 13.010997 11.899505 11.017659 5.056972 2.591668 29 C 12.166822 10.891992 10.109222 4.213708 3.508636 30 C 10.797488 9.570051 8.758135 2.829225 4.829665 31 C 14.415208 13.251275 12.399969 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005487 34 H 4.286128 4.216940 3.692363 5.764255 13.110433 35 H 6.717240 5.599457 6.054667 7.747359 14.287975 36 H 6.271729 4.752496 4.176398 2.555203 9.724544 37 H 9.171794 8.863926 7.655333 3.341183 7.707530 38 H 11.128179 10.552197 9.423914 4.074444 5.627807 39 H 13.398850 12.620325 11.574371 5.819620 3.488078 40 H 12.666491 11.238266 10.561240 4.852358 3.491369 41 H 10.204735 8.824005 8.117635 2.466641 5.648761 42 H 4.204352 2.495285 2.051049 4.780506 11.986903 43 H 3.977836 3.228979 2.076943 4.571153 11.834253 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317797 3.258819 1.547611 0.000000 15 C 4.177366 3.770210 2.560651 1.563581 0.000000 16 C 4.342748 3.971165 3.595248 2.565387 1.398191 17 C 4.842662 4.974034 4.736827 3.835185 2.397678 18 C 5.238668 5.729605 5.116700 4.363480 2.799917 19 C 5.069967 5.568476 4.443013 3.861283 2.425902 20 C 4.527614 4.649660 3.162677 2.587363 1.395527 21 C 5.669196 4.640265 2.495285 1.476731 2.422082 22 C 6.829695 5.517955 3.572506 2.566696 3.605731 23 C 8.815990 7.171979 5.630732 4.725179 5.827953 24 C 9.020051 7.602972 5.681656 4.787966 5.746618 25 C 10.384100 9.028327 7.001451 6.157608 7.021821 26 C 11.491295 9.995193 8.120721 7.290042 8.227446 27 C 12.757787 11.318293 9.356503 8.550088 9.423769 28 C 13.023180 11.758533 9.614955 8.834608 9.578714 29 C 12.064048 10.956023 8.696542 7.932784 8.571666 30 C 10.720479 9.585860 7.355259 6.559553 7.241488 31 C 14.397068 13.166603 10.987503 10.229285 10.932694 32 H 1.081713 3.131628 4.452040 5.275458 4.930287 33 H 3.147873 1.080312 2.846482 3.367529 4.164733 34 H 4.490496 3.745121 3.834463 2.795862 2.181211 35 H 6.033476 6.691418 6.192928 5.447908 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666089 37 H 9.641007 7.888602 6.541964 5.670634 6.789912 38 H 11.463618 9.829870 8.164784 7.335734 8.364080 39 H 13.625086 12.102608 10.237467 9.437015 10.354087 40 H 12.455599 11.497432 9.149027 8.428147 8.946263 41 H 10.016385 9.044158 6.719634 5.949654 6.509193 42 H 3.742924 3.332168 1.087907 2.176580 2.831157 43 H 4.104098 2.766800 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539087 4.669620 4.969106 4.261265 2.989598 22 C 4.476024 5.642023 6.061670 5.468443 4.279995 23 C 6.408869 7.594057 8.192737 7.764859 6.644487 24 C 6.519532 7.596165 7.962555 7.367001 6.288575 25 C 7.823672 8.809567 9.055716 8.400724 7.402354 26 C 8.937748 9.958527 10.299248 9.716215 8.710715 27 C 10.163356 11.120304 11.369796 10.743412 9.795647 28 C 10.406235 11.262452 11.340581 10.619186 9.752842 29 C 9.473536 10.266933 10.229633 9.434789 8.609201 30 C 8.149361 9.000993 9.031814 8.254260 7.358829 31 C 11.765643 12.573271 12.590082 11.849714 11.036651 32 H 4.998291 5.238402 5.487037 5.389340 5.084798 33 H 4.298361 5.445170 6.348243 6.238503 5.235415 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941335 4.851469 4.839207 3.893141 2.683753 37 H 7.265083 8.455552 9.133484 8.777434 7.672726 38 H 8.977526 10.066463 10.546195 10.052902 9.004661 39 H 11.041187 12.021449 12.331960 11.749552 10.791348 40 H 9.894612 10.590920 10.412868 9.552592 8.817905 41 H 7.491136 8.275762 8.192068 7.338495 6.480723 42 H 4.065609 5.019723 5.101870 4.180159 2.924758 43 H 4.458494 5.693372 6.158406 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527179 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471145 5.547508 4.970241 3.755727 2.420902 30 C 5.105198 4.163581 3.795282 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809203 9.853323 10.012242 11.356739 33 H 4.650645 5.280666 6.621973 7.226274 8.671575 34 H 3.871157 4.583461 6.218051 6.559876 7.927898 35 H 6.001884 7.050704 9.126767 8.863427 9.893436 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942563 38 H 6.206450 4.843943 2.713279 2.746493 2.167053 39 H 8.156373 6.874544 5.057717 4.652330 3.404218 40 H 6.952548 6.189788 5.916055 4.624014 3.405215 41 H 4.474665 3.774770 4.069521 2.667301 2.148976 42 H 2.696263 3.896506 6.103104 5.912476 7.107355 43 H 2.774748 3.498375 5.227452 5.401919 6.716450 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495570 13.745700 13.962547 12.959636 11.630344 33 H 9.524535 10.875740 11.432056 10.739869 9.370672 34 H 8.925906 10.206860 10.590861 9.772330 8.428684 35 H 11.131328 12.154848 12.072778 10.946696 9.804978 36 H 6.253649 7.325371 7.313214 6.220980 4.921861 37 H 2.885788 4.219175 5.267755 5.307460 4.318577 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313231 9.463135 9.570172 8.548674 7.261379 43 H 7.728306 8.978099 9.333042 8.520568 7.195152 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850747 4.163917 0.000000 34 H 11.976966 5.218758 3.846241 0.000000 35 H 13.277919 6.134399 7.332242 4.261879 0.000000 36 H 8.630447 6.780961 5.428344 4.509916 5.819178 37 H 6.599372 10.693905 7.232783 6.964328 10.051253 38 H 4.576851 12.497777 9.255585 8.835389 11.406622 39 H 2.671842 14.632209 11.594123 11.015892 13.117294 40 H 2.674210 13.300938 11.368320 10.294083 11.072104 41 H 4.594478 10.880499 8.940876 7.885342 8.953247 42 H 10.893349 4.585136 3.830340 4.538533 6.140802 43 H 10.707457 5.131678 2.760714 4.516369 7.241919 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609803 2.212516 0.000000 39 H 8.326936 4.660919 2.451282 0.000000 40 H 6.544391 6.333038 4.960388 4.305216 0.000000 41 H 4.111617 4.802824 4.302178 4.958979 2.478976 42 H 2.670456 7.078026 8.488035 10.397785 8.884605 43 H 3.317052 6.056950 7.692522 9.801889 9.050168 41 42 43 41 H 0.000000 42 H 6.518601 0.000000 43 H 6.679035 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167036 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960378834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000063 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2857 135. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2992 860. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000804 0.000000137 0.000000364 2 9 -0.000001450 -0.000001374 0.000000681 3 9 -0.000001248 -0.000000157 -0.000000613 4 8 -0.000000028 -0.000000108 -0.000000021 5 1 -0.000000145 -0.000000351 0.000000348 6 7 -0.000001027 0.000000021 -0.000000692 7 7 -0.000001342 0.000000041 -0.000000849 8 7 -0.000000803 0.000000126 -0.000000700 9 7 0.000000498 0.000000201 -0.000000009 10 7 0.000002106 0.000000669 0.000000379 11 6 -0.000001520 -0.000000004 -0.000000787 12 6 -0.000000748 0.000000187 -0.000000449 13 6 -0.000000664 0.000000249 -0.000000571 14 6 -0.000000428 0.000000057 -0.000000215 15 6 -0.000000810 -0.000000584 0.000000120 16 6 -0.000000954 -0.000000705 0.000000272 17 6 -0.000001364 -0.000000967 0.000000418 18 6 -0.000001685 -0.000001086 0.000000248 19 6 -0.000001738 -0.000000793 -0.000000135 20 6 -0.000001188 -0.000000298 -0.000000212 21 6 -0.000000182 0.000000058 -0.000000288 22 6 0.000000243 0.000000077 0.000000193 23 6 0.000001195 0.000000238 0.000000296 24 6 0.000000941 0.000000228 0.000000397 25 6 0.000001217 0.000000407 0.000000229 26 6 0.000001721 0.000000458 0.000000407 27 6 0.000001925 0.000000580 0.000000517 28 6 0.000001691 0.000000470 0.000000298 29 6 0.000001161 0.000000430 0.000000217 30 6 0.000000966 0.000000252 0.000000082 31 6 0.000001875 0.000000647 0.000000485 32 1 -0.000001841 -0.000000116 -0.000000928 33 1 -0.000000333 0.000000158 -0.000000360 34 1 -0.000000726 -0.000000765 0.000000461 35 1 -0.000002053 -0.000001334 0.000000372 36 1 -0.000000420 0.000000091 -0.000000275 37 1 0.000001556 0.000000257 0.000000558 38 1 0.000001922 0.000000442 0.000000578 39 1 0.000002337 0.000000602 0.000000638 40 1 0.000000948 0.000000427 0.000000064 41 1 0.000000546 0.000000280 -0.000000002 42 1 -0.000000746 0.000000367 -0.000000835 43 1 -0.000000211 0.000000483 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000830 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 0.000000033 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 119 DE= 7.73D-12 DEPred=-9.69D-12 R=-7.98D-01 Trust test=-7.98D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00290 0.00368 0.00449 0.00645 Eigenvalues --- 0.01156 0.01506 0.01542 0.01710 0.01797 Eigenvalues --- 0.01804 0.01839 0.01937 0.02073 0.02075 Eigenvalues --- 0.02083 0.02123 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02199 0.02211 0.02218 0.02275 Eigenvalues --- 0.02407 0.02467 0.02473 0.02515 0.02549 Eigenvalues --- 0.02642 0.04300 0.04543 0.04957 0.05512 Eigenvalues --- 0.05674 0.06349 0.06724 0.07120 0.07509 Eigenvalues --- 0.07612 0.08517 0.09360 0.11603 0.12695 Eigenvalues --- 0.15064 0.15669 0.15799 0.15942 0.15987 Eigenvalues --- 0.16002 0.16008 0.16018 0.16062 0.16128 Eigenvalues --- 0.16189 0.16469 0.18868 0.21026 0.22051 Eigenvalues --- 0.22704 0.23007 0.23205 0.23666 0.23764 Eigenvalues --- 0.23832 0.24265 0.24705 0.24848 0.24984 Eigenvalues --- 0.25090 0.25412 0.25873 0.25994 0.26421 Eigenvalues --- 0.27734 0.28890 0.32154 0.33839 0.34304 Eigenvalues --- 0.34392 0.34838 0.35021 0.35240 0.35346 Eigenvalues --- 0.35368 0.35407 0.35450 0.35588 0.35851 Eigenvalues --- 0.35881 0.36146 0.36281 0.36859 0.40224 Eigenvalues --- 0.40582 0.41186 0.41495 0.42133 0.42503 Eigenvalues --- 0.43320 0.44526 0.44925 0.45769 0.46147 Eigenvalues --- 0.46666 0.46698 0.46936 0.47597 0.48856 Eigenvalues --- 0.49624 0.50937 0.51719 0.52429 0.52674 Eigenvalues --- 0.54231 0.54296 0.54761 0.55840 0.57208 Eigenvalues --- 0.60222 0.66837 1.26955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.50554047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02605848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93348 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17861 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06229 -0.00000 0.00000 -0.00007 -0.00007 0.06222 D82 -3.07871 -0.00000 0.00000 -0.00006 -0.00006 -3.07877 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.049247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199679 5.353760 7.722905 2 9 0 -0.353519 7.414111 1.484376 3 9 0 2.963307 10.151451 4.811897 4 8 0 2.740273 5.924219 5.048016 5 1 0 1.794829 5.733459 4.986842 6 7 0 5.151503 6.093406 1.618924 7 7 0 4.904628 8.153379 2.518819 8 7 0 4.749089 7.200257 3.462767 9 7 0 1.888315 7.724064 8.746887 10 7 0 -0.113417 9.155270 15.937387 11 6 0 5.144338 7.439325 1.434990 12 6 0 4.894514 5.982188 2.908584 13 6 0 4.423721 7.547766 4.821985 14 6 0 2.926508 7.315734 5.137599 15 6 0 2.019883 8.094270 4.129284 16 6 0 1.196834 7.390918 3.244511 17 6 0 0.432054 8.102551 2.332735 18 6 0 0.409439 9.498740 2.320010 19 6 0 1.253617 10.187265 3.171575 20 6 0 2.052426 9.486098 4.033086 21 6 0 2.575588 7.839579 6.472955 22 6 0 2.212806 7.118831 7.595198 23 6 0 1.762088 5.501671 9.342433 24 6 0 1.641634 6.846400 9.726004 25 6 0 1.267530 7.319210 11.067517 26 6 0 1.062495 6.428580 12.129250 27 6 0 0.707174 6.896655 13.383991 28 6 0 0.552437 8.273066 13.593224 29 6 0 0.757205 9.172979 12.538529 30 6 0 1.111760 8.694498 11.288484 31 6 0 0.185242 8.759837 14.886357 32 1 0 5.327074 7.908259 0.477487 33 1 0 4.806018 5.068103 3.477524 34 1 0 1.175388 6.308204 3.204904 35 1 0 -0.315150 9.996474 1.675667 36 1 0 2.591968 8.917316 6.599777 37 1 0 1.604535 4.619034 9.947619 38 1 0 1.182072 5.359790 11.989192 39 1 0 0.550247 6.202916 14.202496 40 1 0 0.637047 10.238036 12.704110 41 1 0 1.271631 9.382212 10.465765 42 1 0 4.678250 8.595889 4.964098 43 1 0 5.011945 6.930227 5.505237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948824 4.239692 0.000000 5 H 2.791794 4.439286 4.573249 0.966435 0.000000 6 N 6.820478 5.662829 5.608120 4.195393 4.768616 7 N 6.499009 5.409686 3.608217 4.006298 4.649516 8 N 5.296963 5.476894 3.703878 2.859480 3.633449 9 N 2.600736 7.606968 4.746784 4.200824 4.255489 10 N 9.342355 14.559492 11.585988 11.711603 11.630332 11 C 7.249722 5.498136 4.849333 4.596632 5.171542 12 C 5.552904 5.623222 4.973421 3.036656 3.740197 13 C 4.263257 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854598 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464174 2.521802 16 C 5.021127 2.345679 3.632860 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807664 5.800570 2.873011 2.392943 2.693299 22 C 1.769733 6.634408 4.184113 2.862422 2.982865 23 C 1.684113 8.359563 6.602207 4.424638 4.361877 24 C 2.559647 8.498669 6.067835 4.892954 4.870499 25 C 3.989777 9.719743 7.073190 6.352115 6.306128 26 C 4.675928 10.783771 8.427129 7.294738 7.213425 27 C 6.054419 11.957996 9.442702 8.635254 8.546820 28 C 6.759911 12.173034 9.297974 9.128214 9.058860 29 C 6.313272 11.248183 8.094760 8.402071 8.362711 30 C 5.005742 9.995348 6.891815 7.019255 6.996072 31 C 8.183787 13.480147 10.542722 10.552814 10.476170 32 H 8.294705 5.790263 5.422768 5.614061 6.127054 33 H 4.989775 6.008096 5.569252 2.732523 3.433366 34 H 4.729954 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091211 2.203973 3.374698 3.657039 37 H 2.417307 9.125400 7.670042 5.196107 5.087972 38 H 4.385974 10.813392 8.811718 7.136281 7.039035 39 H 6.739940 12.807590 10.468865 9.416921 9.311157 40 H 7.149152 11.611986 8.228366 9.035948 9.010433 41 H 4.961147 9.337017 5.951447 6.592923 6.603464 42 H 4.926025 6.230872 2.320338 3.301608 4.063021 43 H 3.913073 6.722327 3.879938 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933346 6.031610 0.000000 10 N 15.559973 14.361146 13.530786 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314242 13 C 3.592274 2.429529 1.440174 4.675919 12.112879 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484686 3.304368 2.948232 4.634287 12.046077 16 C 4.468275 3.854311 3.564057 5.555652 12.881723 17 C 5.178744 4.476732 4.552790 6.588269 13.656218 18 C 5.880050 4.696408 5.041971 6.829443 13.631738 19 C 5.862075 4.229972 4.607096 6.128157 12.880208 20 C 5.190647 3.493451 3.580827 5.035038 12.104243 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738196 5.838306 4.849366 1.340891 8.896657 23 C 8.455228 7.966733 6.810128 2.304266 7.769151 24 C 8.866280 8.018655 7.000687 1.337840 6.855097 25 C 10.289011 9.327623 8.364665 2.436104 5.384586 26 C 11.282699 10.492726 9.449571 3.714921 4.829028 27 C 12.602145 11.715372 10.717273 4.856175 3.506357 28 C 13.011003 11.899510 11.017666 5.056971 2.591668 29 C 12.166816 10.891983 10.109215 4.213706 3.508636 30 C 10.797481 9.570041 8.758126 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582804 14.005497 34 H 4.286136 4.216944 3.692369 5.764243 13.110413 35 H 6.717251 5.599464 6.054674 7.747339 14.287931 36 H 6.271729 4.752495 4.176397 2.555202 9.724540 37 H 9.171800 8.863931 7.655341 3.341183 7.707536 38 H 11.128209 10.552229 9.423951 4.074447 5.627806 39 H 13.398874 12.620350 11.574400 5.819621 3.488078 40 H 12.666476 11.238247 10.561222 4.852354 3.491369 41 H 10.204717 8.823982 8.117612 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780513 11.986912 43 H 3.977836 3.228979 2.076943 4.571163 11.834268 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258819 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563582 0.000000 16 C 4.342752 3.971172 3.595251 2.565387 1.398191 17 C 4.842668 4.974042 4.736830 3.835185 2.397678 18 C 5.238675 5.729613 5.116702 4.363480 2.799917 19 C 5.069972 5.568481 4.443014 3.861284 2.425902 20 C 4.527615 4.649662 3.162677 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815996 7.171987 5.630741 4.725180 5.827946 24 C 9.020056 7.602979 5.681665 4.787967 5.746609 25 C 10.384105 9.028334 7.001460 6.157608 7.021810 26 C 11.491312 9.995215 8.120747 7.290046 8.227428 27 C 12.757803 11.318313 9.356527 8.550090 9.423751 28 C 13.023185 11.758541 9.614964 8.834607 9.578701 29 C 12.064041 10.956017 8.696534 7.932780 8.571661 30 C 10.720471 9.585853 7.355249 6.559549 7.241485 31 C 14.397072 13.166610 10.987511 10.229284 10.932681 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846482 3.367529 4.164736 34 H 4.490501 3.745129 3.834467 2.795863 2.181212 35 H 6.033485 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248009 2.896813 2.194298 2.666087 37 H 9.641012 7.888610 6.541973 5.670634 6.789905 38 H 11.463647 9.829905 8.164826 7.335741 8.364058 39 H 13.625109 12.102637 10.237500 9.437019 10.354064 40 H 12.455582 11.497417 9.149007 8.428141 8.946262 41 H 10.016365 9.044138 6.719606 5.949647 6.509198 42 H 3.742924 3.332168 1.087907 2.176580 2.831157 43 H 4.104098 2.766799 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261262 2.989596 22 C 4.476015 5.642012 6.061659 5.468435 4.279990 23 C 6.408855 7.594039 8.192719 7.764846 6.644480 24 C 6.519517 7.596145 7.962534 7.366986 6.288566 25 C 7.823654 8.809543 9.055691 8.400704 7.402343 26 C 8.937714 9.958480 10.299201 9.716182 8.710697 27 C 10.163322 11.120257 11.369748 10.743377 9.795628 28 C 10.406214 11.262423 11.340550 10.619161 9.752828 29 C 9.473531 10.266926 10.229623 9.434778 8.609193 30 C 8.149360 9.000991 9.031810 8.254253 7.358824 31 C 11.765621 12.573240 12.590049 11.849688 11.036636 32 H 4.998294 5.238407 5.487044 5.389344 5.084798 33 H 4.298369 5.445179 6.348251 6.238508 5.235417 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839204 3.893138 2.683751 37 H 7.265069 8.455534 9.133466 8.777421 7.672719 38 H 8.977480 10.066401 10.546135 10.052861 9.004641 39 H 11.041144 12.021389 12.331899 11.749510 10.791326 40 H 9.894617 10.590927 10.412872 9.552590 8.817900 41 H 7.491152 8.275784 8.192086 7.338505 6.480725 42 H 4.065611 5.019725 5.101871 4.180160 2.924758 43 H 4.458497 5.693374 6.158408 5.493569 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019096 2.507104 1.400906 27 C 7.220976 5.985517 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809204 9.853327 10.012246 11.356742 33 H 4.650645 5.280670 6.621982 7.226283 8.671584 34 H 3.871154 4.583453 6.218037 6.559862 7.927882 35 H 6.001878 7.050692 9.126746 8.863402 9.893405 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206457 4.843947 2.713279 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103115 5.912486 7.107365 43 H 2.774749 3.498383 5.227468 5.401934 6.716465 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495586 13.745714 13.962550 12.959628 11.630335 33 H 9.524559 10.875762 11.432065 10.739865 9.370666 34 H 8.925872 10.206827 10.590843 9.772327 8.428684 35 H 11.131270 12.154788 12.072739 10.946683 9.804972 36 H 6.253652 7.325372 7.313210 6.220972 4.921853 37 H 2.885790 4.219179 5.267760 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313262 9.463162 9.570181 8.548663 7.261366 43 H 7.728348 8.978137 9.333057 8.520560 7.195140 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850757 4.163917 0.000000 34 H 11.976947 5.218762 3.846251 0.000000 35 H 13.277877 6.134409 7.332251 4.261878 0.000000 36 H 8.630443 6.780961 5.428344 4.509915 5.819174 37 H 6.599378 10.693909 7.232792 6.964314 10.051232 38 H 4.576851 12.497803 9.255623 8.835341 11.406548 39 H 2.671842 14.632229 11.594154 11.015848 13.117219 40 H 2.674210 13.300922 11.368307 10.294091 11.072109 41 H 4.594478 10.880480 8.940858 7.885360 8.953269 42 H 10.893357 4.585137 3.830339 4.538536 6.140804 43 H 10.707472 5.131678 2.760712 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609811 2.212513 0.000000 39 H 8.326940 4.660921 2.451281 0.000000 40 H 6.544379 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078035 8.488083 10.397823 8.884580 43 H 3.317051 6.056964 7.692586 9.801941 9.050144 41 42 43 41 H 0.000000 42 H 6.518566 0.000000 43 H 6.678998 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962339845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000058 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000723 0.000000111 0.000000321 2 9 -0.000001435 -0.000001365 0.000000715 3 9 -0.000001161 -0.000000073 -0.000000539 4 8 -0.000000134 -0.000000195 0.000000082 5 1 -0.000000040 -0.000000351 0.000000370 6 7 -0.000001111 -0.000000009 -0.000000643 7 7 -0.000001372 0.000000021 -0.000000865 8 7 -0.000000860 0.000000142 -0.000000635 9 7 0.000000492 0.000000180 -0.000000033 10 7 0.000002099 0.000000686 0.000000433 11 6 -0.000001425 0.000000054 -0.000000814 12 6 -0.000000686 0.000000144 -0.000000512 13 6 -0.000000590 0.000000227 -0.000000578 14 6 -0.000000406 0.000000132 -0.000000229 15 6 -0.000000841 -0.000000560 0.000000054 16 6 -0.000000964 -0.000000679 0.000000262 17 6 -0.000001404 -0.000001071 0.000000386 18 6 -0.000001718 -0.000001062 0.000000225 19 6 -0.000001649 -0.000000697 -0.000000082 20 6 -0.000001339 -0.000000413 -0.000000310 21 6 -0.000000194 -0.000000022 -0.000000169 22 6 0.000000322 0.000000175 0.000000109 23 6 0.000001213 0.000000240 0.000000346 24 6 0.000000912 0.000000225 0.000000301 25 6 0.000001211 0.000000370 0.000000290 26 6 0.000001731 0.000000417 0.000000456 27 6 0.000001940 0.000000598 0.000000546 28 6 0.000001671 0.000000506 0.000000366 29 6 0.000001142 0.000000425 0.000000214 30 6 0.000000932 0.000000342 0.000000130 31 6 0.000001917 0.000000577 0.000000292 32 1 -0.000001846 -0.000000111 -0.000000921 33 1 -0.000000328 0.000000188 -0.000000366 34 1 -0.000000711 -0.000000747 0.000000471 35 1 -0.000002041 -0.000001342 0.000000355 36 1 -0.000000414 0.000000069 -0.000000307 37 1 0.000001568 0.000000277 0.000000573 38 1 0.000001958 0.000000451 0.000000565 39 1 0.000002351 0.000000607 0.000000617 40 1 0.000000943 0.000000409 0.000000046 41 1 0.000000533 0.000000270 -0.000000006 42 1 -0.000000761 0.000000343 -0.000000826 43 1 -0.000000227 0.000000515 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 120 DE= -9.09D-13 DEPred=-1.05D-11 R= 8.67D-02 Trust test= 8.67D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00284 0.00379 0.00449 0.00642 Eigenvalues --- 0.01156 0.01506 0.01542 0.01712 0.01799 Eigenvalues --- 0.01813 0.01841 0.01953 0.02074 0.02075 Eigenvalues --- 0.02087 0.02125 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02402 0.02467 0.02468 0.02515 0.02555 Eigenvalues --- 0.02648 0.04287 0.04550 0.04952 0.05504 Eigenvalues --- 0.05657 0.06372 0.06735 0.07105 0.07499 Eigenvalues --- 0.07622 0.08517 0.09378 0.11638 0.12689 Eigenvalues --- 0.15048 0.15677 0.15804 0.15943 0.15986 Eigenvalues --- 0.16001 0.16009 0.16015 0.16063 0.16130 Eigenvalues --- 0.16196 0.16476 0.18887 0.21138 0.22051 Eigenvalues --- 0.22702 0.23006 0.23210 0.23656 0.23795 Eigenvalues --- 0.23833 0.24259 0.24692 0.24853 0.24980 Eigenvalues --- 0.25092 0.25412 0.25871 0.26005 0.26395 Eigenvalues --- 0.27736 0.28884 0.32157 0.33841 0.34358 Eigenvalues --- 0.34420 0.34836 0.35018 0.35241 0.35346 Eigenvalues --- 0.35369 0.35406 0.35450 0.35586 0.35851 Eigenvalues --- 0.35884 0.36141 0.36364 0.36857 0.40190 Eigenvalues --- 0.40622 0.41122 0.41440 0.42123 0.42500 Eigenvalues --- 0.43317 0.44488 0.44946 0.45769 0.46164 Eigenvalues --- 0.46664 0.46680 0.46941 0.47584 0.48861 Eigenvalues --- 0.49620 0.50918 0.51729 0.52428 0.52579 Eigenvalues --- 0.54226 0.54292 0.54779 0.55833 0.57216 Eigenvalues --- 0.60260 0.66946 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.21500355D-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= 1.04424581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 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0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 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-3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 -0.00000 -0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08999 0.00000 0.00000 0.00003 0.00003 -3.08996 D80 0.05220 0.00000 0.00000 0.00003 0.00003 0.05223 D81 0.06222 0.00000 0.00000 0.00003 0.00003 0.06225 D82 -3.07877 0.00000 0.00000 0.00003 0.00003 -3.07875 D83 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.014971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199666 5.353761 7.722902 2 9 0 -0.353514 7.414124 1.484368 3 9 0 2.963314 10.151450 4.811898 4 8 0 2.740264 5.924219 5.048015 5 1 0 1.794819 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904632 8.153373 2.518823 8 7 0 4.749088 7.200251 3.462770 9 7 0 1.888311 7.724065 8.746886 10 7 0 -0.113409 9.155266 15.937391 11 6 0 5.144342 7.439319 1.434994 12 6 0 4.894511 5.982181 2.908587 13 6 0 4.423718 7.547760 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129282 16 6 0 1.196834 7.390925 3.244506 17 6 0 0.432059 8.102560 2.332729 18 6 0 0.409449 9.498750 2.320005 19 6 0 1.253627 10.187272 3.171572 20 6 0 2.052432 9.486100 4.033085 21 6 0 2.575583 7.839579 6.472954 22 6 0 2.212800 7.118832 7.595197 23 6 0 1.762079 5.501672 9.342432 24 6 0 1.641630 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062525 6.428582 12.129257 27 6 0 0.707207 6.896656 13.383999 28 6 0 0.552440 8.273064 13.593226 29 6 0 0.757177 9.172976 12.538524 30 6 0 1.111730 8.694496 11.288478 31 6 0 0.185248 8.759835 14.886360 32 1 0 5.327081 7.908253 0.477492 33 1 0 4.806011 5.068097 3.477526 34 1 0 1.175385 6.308210 3.204899 35 1 0 -0.315138 9.996486 1.675660 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604522 4.619035 9.947617 38 1 0 1.182128 5.359793 11.989205 39 1 0 0.550304 6.202918 14.202510 40 1 0 0.636997 10.238031 12.704101 41 1 0 1.271578 9.382209 10.465754 42 1 0 4.678252 8.595881 4.964102 43 1 0 5.011938 6.930218 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791793 4.439287 4.573249 0.966435 0.000000 6 N 6.820478 5.662829 5.608120 4.195395 4.768618 7 N 6.499008 5.409684 3.608216 4.006298 4.649517 8 N 5.296961 5.476894 3.703878 2.859480 3.633450 9 N 2.600736 7.606972 4.746784 4.200824 4.255489 10 N 9.342354 14.559502 11.585991 11.711602 11.630333 11 C 7.249721 5.498136 4.849332 4.596633 5.171543 12 C 5.552903 5.623223 4.973422 3.036658 3.740199 13 C 4.263255 5.829196 2.985312 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632860 2.790348 2.478002 17 C 6.303514 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064781 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862421 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498674 6.067835 4.892953 4.870500 25 C 3.989777 9.719750 7.073191 6.352115 6.306129 26 C 4.675928 10.783791 8.427128 7.294737 7.213430 27 C 6.054418 11.958015 9.442702 8.635253 8.546824 28 C 6.759910 12.173044 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094764 8.402070 8.362708 30 C 5.005742 9.995343 6.891819 7.019255 6.996069 31 C 8.183786 13.480156 10.542724 10.552813 10.476171 32 H 8.294704 5.790261 5.422768 5.614062 6.127055 33 H 4.989775 6.008097 5.569252 2.732525 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091211 2.203972 3.374698 3.657039 37 H 2.417308 9.125405 7.670042 5.196106 5.087973 38 H 4.385973 10.813421 8.811715 7.136279 7.039043 39 H 6.739939 12.807617 10.468864 9.416920 9.311164 40 H 7.149151 11.611975 8.228372 9.035948 9.010427 41 H 4.961147 9.337001 5.951452 6.592923 6.603456 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933344 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112876 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634289 12.046081 16 C 4.468275 3.854310 3.564057 5.555655 12.881729 17 C 5.178744 4.476731 4.552789 6.588272 13.656227 18 C 5.880051 4.696407 5.041971 6.829446 13.631748 19 C 5.862076 4.229972 4.607096 6.128159 12.880215 20 C 5.190647 3.493450 3.580827 5.035040 12.104248 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018653 7.000685 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492718 9.449562 3.714921 4.829027 27 C 12.602139 11.715365 10.717265 4.856175 3.506357 28 C 13.011001 11.899508 11.017664 5.056972 2.591668 29 C 12.166819 10.891987 10.109219 4.213707 3.508636 30 C 10.797485 9.570045 8.758130 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286136 4.216943 3.692369 5.764246 13.110418 35 H 6.717251 5.599463 6.054674 7.747342 14.287942 36 H 6.271729 4.752495 4.176397 2.555202 9.724542 37 H 9.171799 8.863930 7.655339 3.341183 7.707533 38 H 11.128197 10.552215 9.423936 4.074446 5.627806 39 H 13.398865 12.620340 11.574388 5.819620 3.488078 40 H 12.666483 11.238255 10.561230 4.852356 3.491369 41 H 10.204726 8.823992 8.117623 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780511 11.986909 43 H 3.977836 3.228980 2.076943 4.571160 11.834263 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971173 3.595251 2.565387 1.398191 17 C 4.842667 4.974042 4.736830 3.835185 2.397678 18 C 5.238675 5.729613 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422080 22 C 6.829697 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171986 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746612 25 C 10.384104 9.028332 7.001457 6.157608 7.021813 26 C 11.491305 9.995207 8.120737 7.290044 8.227434 27 C 12.757797 11.318306 9.356518 8.550089 9.423757 28 C 13.023183 11.758539 9.614961 8.834608 9.578705 29 C 12.064044 10.956021 8.696538 7.932782 8.571661 30 C 10.720475 9.585857 7.355254 6.559551 7.241485 31 C 14.397070 13.166608 10.987509 10.229285 10.932685 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490500 3.745130 3.834466 2.795863 2.181212 35 H 6.033485 6.691427 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666087 37 H 9.641010 7.888608 6.541970 5.670634 6.789906 38 H 11.463635 9.829892 8.164809 7.335738 8.364066 39 H 13.625099 12.102626 10.237486 9.437017 10.354072 40 H 12.455589 11.497424 9.149017 8.428144 8.946261 41 H 10.016374 9.044147 6.719619 5.949650 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969102 4.261262 2.989596 22 C 4.476017 5.642014 6.061661 5.468436 4.279991 23 C 6.408859 7.594043 8.192723 7.764849 6.644482 24 C 6.519520 7.596150 7.962539 7.366989 6.288568 25 C 7.823659 8.809549 9.055697 8.400709 7.402346 26 C 8.937726 9.958496 10.299217 9.716192 8.710703 27 C 10.163334 11.120273 11.369763 10.743388 9.795635 28 C 10.406220 11.262431 11.340558 10.619168 9.752832 29 C 9.473530 10.266925 10.229622 9.434779 8.609195 30 C 8.149357 9.000988 9.031807 8.254252 7.358824 31 C 11.765627 12.573248 12.590057 11.849695 11.036640 32 H 4.998293 5.238406 5.487043 5.389343 5.084798 33 H 4.298370 5.445180 6.348252 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265072 8.455538 9.133470 8.777424 7.672721 38 H 8.977497 10.066424 10.546156 10.052875 9.004648 39 H 11.041159 12.021410 12.331920 11.749524 10.791334 40 H 9.894612 10.590920 10.412865 9.552586 8.817901 41 H 7.491142 8.275771 8.192074 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871154 4.583455 6.218040 6.559865 7.927886 35 H 6.001879 7.050693 9.126750 8.863407 9.893412 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942565 38 H 6.206454 4.843945 2.713278 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774768 4.069523 2.667301 2.148976 42 H 2.696264 3.896510 6.103111 5.912483 7.107362 43 H 2.774749 3.498381 5.227463 5.401929 6.716460 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495579 13.745708 13.962548 12.959631 11.630339 33 H 9.524551 10.875754 11.432063 10.739869 9.370670 34 H 8.925884 10.206838 10.590848 9.772325 8.428681 35 H 11.131288 12.154807 12.072748 10.946682 9.804968 36 H 6.253651 7.325372 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307464 4.318580 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313249 9.463151 9.570178 8.548668 7.261373 43 H 7.728331 8.978122 9.333053 8.520565 7.195147 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976952 5.218761 3.846252 0.000000 35 H 13.277887 6.134408 7.332251 4.261878 0.000000 36 H 8.630444 6.780960 5.428345 4.509915 5.819174 37 H 6.599375 10.693908 7.232791 6.964317 10.051236 38 H 4.576851 12.497792 9.255608 8.835359 11.406573 39 H 2.671842 14.632221 11.594142 11.015864 13.117244 40 H 2.674210 13.300929 11.368314 10.294085 11.072100 41 H 4.594478 10.880488 8.940867 7.885350 8.953253 42 H 10.893354 4.585137 3.830339 4.538537 6.140805 43 H 10.707467 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544384 6.333042 4.960388 4.305216 0.000000 41 H 4.111610 4.802827 4.302178 4.958979 2.478976 42 H 2.670456 7.078032 8.488063 10.397807 8.884591 43 H 3.317051 6.056960 7.692560 9.801920 9.050156 41 42 43 41 H 0.000000 42 H 6.518582 0.000000 43 H 6.679016 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961777486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000026 0.000014 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3289 3197. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3399 2696. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000786 0.000000126 0.000000310 2 9 -0.000001452 -0.000001368 0.000000705 3 9 -0.000001231 -0.000000115 -0.000000589 4 8 -0.000000098 -0.000000121 0.000000046 5 1 -0.000000075 -0.000000346 0.000000352 6 7 -0.000001068 0.000000003 -0.000000618 7 7 -0.000001343 0.000000079 -0.000000833 8 7 -0.000000837 0.000000150 -0.000000679 9 7 0.000000476 0.000000180 0.000000058 10 7 0.000002095 0.000000683 0.000000419 11 6 -0.000001486 -0.000000010 -0.000000795 12 6 -0.000000725 0.000000122 -0.000000510 13 6 -0.000000575 0.000000275 -0.000000606 14 6 -0.000000437 -0.000000056 -0.000000150 15 6 -0.000000877 -0.000000416 -0.000000016 16 6 -0.000000957 -0.000000734 0.000000287 17 6 -0.000001385 -0.000001061 0.000000413 18 6 -0.000001737 -0.000001083 0.000000211 19 6 -0.000001653 -0.000000710 -0.000000084 20 6 -0.000001220 -0.000000411 -0.000000212 21 6 -0.000000181 0.000000048 -0.000000166 22 6 0.000000296 0.000000106 0.000000050 23 6 0.000001183 0.000000241 0.000000382 24 6 0.000000962 0.000000254 0.000000273 25 6 0.000001209 0.000000354 0.000000269 26 6 0.000001718 0.000000443 0.000000457 27 6 0.000001946 0.000000553 0.000000495 28 6 0.000001670 0.000000527 0.000000350 29 6 0.000001156 0.000000415 0.000000193 30 6 0.000000934 0.000000334 0.000000137 31 6 0.000001912 0.000000600 0.000000363 32 1 -0.000001845 -0.000000106 -0.000000917 33 1 -0.000000326 0.000000178 -0.000000380 34 1 -0.000000708 -0.000000755 0.000000449 35 1 -0.000002041 -0.000001321 0.000000346 36 1 -0.000000413 0.000000059 -0.000000296 37 1 0.000001561 0.000000280 0.000000554 38 1 0.000001938 0.000000460 0.000000578 39 1 0.000002345 0.000000601 0.000000633 40 1 0.000000946 0.000000415 0.000000053 41 1 0.000000540 0.000000271 -0.000000004 42 1 -0.000000777 0.000000352 -0.000000834 43 1 -0.000000224 0.000000504 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 121 DE= -9.09D-13 DEPred=-2.01D-12 R= 4.51D-01 Trust test= 4.51D-01 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00286 0.00376 0.00449 0.00642 Eigenvalues --- 0.01156 0.01505 0.01542 0.01712 0.01800 Eigenvalues --- 0.01818 0.01840 0.01948 0.02074 0.02076 Eigenvalues --- 0.02086 0.02125 0.02138 0.02144 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02406 0.02467 0.02470 0.02515 0.02552 Eigenvalues --- 0.02647 0.04282 0.04540 0.04949 0.05506 Eigenvalues --- 0.05652 0.06362 0.06731 0.07109 0.07495 Eigenvalues --- 0.07618 0.08517 0.09372 0.11644 0.12693 Eigenvalues --- 0.15062 0.15677 0.15806 0.15944 0.15986 Eigenvalues --- 0.16002 0.16009 0.16015 0.16063 0.16130 Eigenvalues --- 0.16195 0.16474 0.18890 0.21125 0.22051 Eigenvalues --- 0.22702 0.23008 0.23213 0.23658 0.23783 Eigenvalues --- 0.23835 0.24264 0.24699 0.24853 0.24981 Eigenvalues --- 0.25094 0.25412 0.25872 0.26005 0.26396 Eigenvalues --- 0.27741 0.28883 0.32163 0.33839 0.34350 Eigenvalues --- 0.34414 0.34836 0.35020 0.35243 0.35347 Eigenvalues --- 0.35369 0.35406 0.35450 0.35586 0.35850 Eigenvalues --- 0.35884 0.36140 0.36334 0.36858 0.40198 Eigenvalues --- 0.40606 0.41107 0.41469 0.42119 0.42501 Eigenvalues --- 0.43313 0.44467 0.44929 0.45768 0.46180 Eigenvalues --- 0.46664 0.46690 0.46937 0.47573 0.48852 Eigenvalues --- 0.49622 0.50920 0.51736 0.52429 0.52622 Eigenvalues --- 0.54228 0.54297 0.54776 0.55832 0.57217 Eigenvalues --- 0.60258 0.66922 1.26935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.84139512D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07547627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08078 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 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-3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08441 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08996 -0.00000 0.00000 -0.00001 -0.00001 -3.08997 D80 0.05223 -0.00000 0.00000 -0.00001 -0.00001 0.05222 D81 0.06225 -0.00000 0.00000 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0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.464237D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353517 7.414118 1.484372 3 9 0 2.963311 10.151451 4.811898 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733461 4.986841 6 7 0 5.151503 6.093402 1.618926 7 7 0 4.904630 8.153375 2.518821 8 7 0 4.749088 7.200254 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113414 9.155268 15.937388 11 6 0 5.144340 7.439322 1.434992 12 6 0 4.894513 5.982184 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019883 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432056 8.102556 2.332733 18 6 0 0.409443 9.498745 2.320009 19 6 0 1.253622 10.187269 3.171574 20 6 0 2.052429 9.486099 4.033085 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062510 6.428581 12.129254 27 6 0 0.707191 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757190 9.172977 12.538526 30 6 0 1.111744 8.694497 11.288481 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908255 0.477489 33 1 0 4.806016 5.068100 3.477526 34 1 0 1.175386 6.308207 3.204902 35 1 0 -0.315145 9.996481 1.675665 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947618 38 1 0 1.182101 5.359792 11.989198 39 1 0 0.550276 6.202917 14.202503 40 1 0 0.637021 10.238033 12.704105 41 1 0 1.271603 9.382211 10.465759 42 1 0 4.678252 8.595885 4.964100 43 1 0 5.011942 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820478 5.662831 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342355 14.559496 11.585990 11.711602 11.630332 11 C 7.249721 5.498137 4.849332 4.596632 5.171542 12 C 5.552903 5.623224 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064781 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184113 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361877 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783780 8.427129 7.294738 7.213427 27 C 6.054419 11.958005 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362710 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476170 32 H 8.294704 5.790262 5.422768 5.614061 6.127054 33 H 4.989775 6.008098 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196106 5.087973 38 H 4.385973 10.813406 8.811717 7.136280 7.039039 39 H 6.739940 12.807603 10.468864 9.416920 9.311161 40 H 7.149152 11.611979 8.228369 9.035948 9.010430 41 H 4.961147 9.337008 5.951450 6.592923 6.603460 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314240 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468276 3.854310 3.564057 5.555653 12.881725 17 C 5.178745 4.476731 4.552790 6.588270 13.656222 18 C 5.880052 4.696408 5.041972 6.829444 13.631742 19 C 5.862077 4.229973 4.607097 6.128157 12.880211 20 C 5.190647 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810127 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436105 5.384585 26 C 11.282695 10.492722 9.449566 3.714921 4.829027 27 C 12.602142 11.715368 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891985 10.109217 4.213706 3.508636 30 C 10.797483 9.570043 8.758128 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286137 4.216943 3.692370 5.764244 13.110415 35 H 6.717253 5.599464 6.054675 7.747340 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128203 10.552222 9.423943 4.074446 5.627806 39 H 13.398869 12.620345 11.574394 5.819621 3.488078 40 H 12.666480 11.238251 10.561226 4.852355 3.491369 41 H 10.204722 8.823987 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974043 4.736830 3.835185 2.397678 18 C 5.238676 5.729614 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815995 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602979 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491308 9.995210 8.120742 7.290045 8.227430 27 C 12.757800 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758540 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696536 7.932781 8.571661 30 C 10.720473 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490501 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691428 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666087 37 H 9.641011 7.888608 6.541971 5.670634 6.789905 38 H 11.463641 9.829898 8.164817 7.335740 8.364062 39 H 13.625104 12.102631 10.237493 9.437018 10.354068 40 H 12.455586 11.497421 9.149012 8.428143 8.946261 41 H 10.016370 9.044143 6.719613 5.949649 6.509196 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261262 2.989596 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192721 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055693 8.400706 7.402344 26 C 8.937719 9.958488 10.299208 9.716186 8.710700 27 C 10.163327 11.120265 11.369755 10.743382 9.795631 28 C 10.406216 11.262426 11.340553 10.619164 9.752830 29 C 9.473530 10.266924 10.229622 9.434778 8.609194 30 C 8.149358 9.000988 9.031807 8.254252 7.358824 31 C 11.765624 12.573243 12.590052 11.849691 11.036638 32 H 4.998294 5.238407 5.487044 5.389345 5.084798 33 H 4.298371 5.445181 6.348253 6.238510 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893138 2.683751 37 H 7.265070 8.455536 9.133468 8.777422 7.672720 38 H 8.977489 10.066412 10.546145 10.052868 9.004644 39 H 11.041151 12.021399 12.331909 11.749517 10.791330 40 H 9.894614 10.590922 10.412867 9.552587 8.817900 41 H 7.491146 8.275776 8.192079 7.338500 6.480723 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809204 9.853326 10.012245 11.356742 33 H 4.650646 5.280670 6.621981 7.226282 8.671583 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001878 7.050692 9.126747 8.863404 9.893408 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103113 5.912485 7.107364 43 H 2.774749 3.498382 5.227465 5.401932 6.716463 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495582 13.745711 13.962549 12.959630 11.630337 33 H 9.524554 10.875758 11.432064 10.739867 9.370668 34 H 8.925878 10.206832 10.590845 9.772325 8.428682 35 H 11.131278 12.154797 12.072742 10.946681 9.804968 36 H 6.253652 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570180 8.548666 7.261370 43 H 7.728339 8.978129 9.333055 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218762 3.846253 0.000000 35 H 13.277880 6.134410 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693908 7.232791 6.964315 10.051233 38 H 4.576851 12.497797 9.255615 8.835350 11.406560 39 H 2.671842 14.632225 11.594148 11.015856 13.117231 40 H 2.674210 13.300925 11.368311 10.294087 11.072103 41 H 4.594478 10.880484 8.940863 7.885354 8.953259 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670456 7.078034 8.488072 10.397815 8.884586 43 H 3.317051 6.056962 7.692572 9.801930 9.050150 41 42 43 41 H 0.000000 42 H 6.518574 0.000000 43 H 6.679007 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962179707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000012 -0.000007 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000738 0.000000145 0.000000377 2 9 -0.000001456 -0.000001376 0.000000698 3 9 -0.000001187 -0.000000058 -0.000000545 4 8 -0.000000131 -0.000000117 0.000000084 5 1 -0.000000050 -0.000000360 0.000000352 6 7 -0.000001097 0.000000001 -0.000000620 7 7 -0.000001344 0.000000051 -0.000000822 8 7 -0.000000862 0.000000160 -0.000000657 9 7 0.000000489 0.000000119 0.000000017 10 7 0.000002095 0.000000684 0.000000427 11 6 -0.000001457 -0.000000010 -0.000000805 12 6 -0.000000697 0.000000137 -0.000000523 13 6 -0.000000557 0.000000275 -0.000000608 14 6 -0.000000465 0.000000002 -0.000000108 15 6 -0.000000863 -0.000000527 -0.000000008 16 6 -0.000000927 -0.000000702 0.000000315 17 6 -0.000001404 -0.000001117 0.000000413 18 6 -0.000001837 -0.000001268 0.000000115 19 6 -0.000001657 -0.000000228 -0.000000111 20 6 -0.000001187 -0.000000666 -0.000000154 21 6 -0.000000207 0.000000000 -0.000000083 22 6 0.000000326 0.000000161 0.000000017 23 6 0.000001205 0.000000223 0.000000315 24 6 0.000000959 0.000000295 0.000000194 25 6 0.000001214 0.000000347 0.000000278 26 6 0.000001719 0.000000429 0.000000498 27 6 0.000001946 0.000000633 0.000000523 28 6 0.000001655 0.000000533 0.000000410 29 6 0.000001134 0.000000367 0.000000243 30 6 0.000000920 0.000000378 0.000000151 31 6 0.000001949 0.000000549 0.000000221 32 1 -0.000001845 -0.000000105 -0.000000917 33 1 -0.000000325 0.000000182 -0.000000385 34 1 -0.000000707 -0.000000738 0.000000446 35 1 -0.000002033 -0.000001299 0.000000336 36 1 -0.000000408 0.000000015 -0.000000309 37 1 0.000001570 0.000000304 0.000000552 38 1 0.000001964 0.000000457 0.000000573 39 1 0.000002369 0.000000608 0.000000613 40 1 0.000000931 0.000000406 0.000000035 41 1 0.000000521 0.000000263 -0.000000009 42 1 -0.000000780 0.000000334 -0.000000834 43 1 -0.000000223 0.000000513 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000043 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 122 Trust test= 0.00D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00095 0.00283 0.00392 0.00449 0.00644 Eigenvalues --- 0.01152 0.01498 0.01540 0.01712 0.01799 Eigenvalues --- 0.01810 0.01839 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02180 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02269 Eigenvalues --- 0.02391 0.02466 0.02473 0.02513 0.02552 Eigenvalues --- 0.02651 0.04280 0.04546 0.04958 0.05506 Eigenvalues --- 0.05655 0.06363 0.06734 0.07110 0.07495 Eigenvalues --- 0.07610 0.08517 0.09390 0.11658 0.12695 Eigenvalues --- 0.15078 0.15682 0.15824 0.15943 0.15984 Eigenvalues --- 0.16002 0.16010 0.16015 0.16064 0.16141 Eigenvalues --- 0.16211 0.16511 0.18874 0.21136 0.22052 Eigenvalues --- 0.22701 0.23008 0.23216 0.23658 0.23813 Eigenvalues --- 0.23836 0.24321 0.24722 0.24857 0.24980 Eigenvalues --- 0.25126 0.25403 0.25870 0.26027 0.26453 Eigenvalues --- 0.27745 0.28888 0.32210 0.33843 0.34373 Eigenvalues --- 0.34487 0.34839 0.35021 0.35245 0.35348 Eigenvalues --- 0.35369 0.35407 0.35451 0.35586 0.35848 Eigenvalues --- 0.35884 0.36141 0.36424 0.36861 0.40180 Eigenvalues --- 0.40596 0.41045 0.41556 0.42111 0.42499 Eigenvalues --- 0.43259 0.44376 0.44902 0.45762 0.46315 Eigenvalues --- 0.46665 0.46696 0.46948 0.47506 0.49008 Eigenvalues --- 0.49700 0.50872 0.51738 0.52434 0.53054 Eigenvalues --- 0.54223 0.54287 0.54806 0.55865 0.57217 Eigenvalues --- 0.60263 0.67002 1.26946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.18578420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.46386207D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56710 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 -0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93348 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84287 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08180 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00001 -0.00001 3.08195 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00520 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10503 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03760 D20 1.78205 0.00000 0.00000 0.00001 0.00001 1.78206 D21 -0.33330 0.00000 0.00000 0.00001 0.00001 -0.33329 D22 -2.41230 0.00000 0.00000 0.00001 0.00001 -2.41229 D23 -1.31222 0.00000 0.00000 0.00001 0.00001 -1.31222 D24 2.85562 -0.00000 0.00000 0.00001 0.00001 2.85563 D25 0.77662 0.00000 0.00000 0.00001 0.00001 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00001 0.00001 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00001 -0.00001 2.00224 D42 -1.08150 -0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 -0.00001 -0.00001 -2.17861 D44 1.02084 -0.00000 0.00000 -0.00000 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0.00009 0.00009 0.06232 D82 -3.07876 0.00000 0.00000 0.00009 0.00009 -3.07867 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00001 0.00001 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00229 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13635 D94 -0.00380 -0.00000 0.00000 -0.00001 -0.00001 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.686616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199637 5.353763 7.722898 2 9 0 -0.353492 7.414155 1.484333 3 9 0 2.963323 10.151449 4.811905 4 8 0 2.740233 5.924220 5.048014 5 1 0 1.794787 5.733472 4.986834 6 7 0 5.151492 6.093386 1.618936 7 7 0 4.904648 8.153358 2.518840 8 7 0 4.749079 7.200235 3.462781 9 7 0 1.888299 7.724068 8.746887 10 7 0 -0.113386 9.155256 15.937404 11 6 0 5.144356 7.439306 1.435009 12 6 0 4.894488 5.982165 2.908594 13 6 0 4.423705 7.547745 4.821998 14 6 0 2.926486 7.315733 5.137599 15 6 0 2.019883 8.094281 4.129274 16 6 0 1.196838 7.390941 3.244489 17 6 0 0.432079 8.102583 2.332703 18 6 0 0.409484 9.498773 2.319977 19 6 0 1.253659 10.187288 3.171554 20 6 0 2.052445 9.486108 4.033077 21 6 0 2.575565 7.839580 6.472953 22 6 0 2.212779 7.118834 7.595195 23 6 0 1.762060 5.501674 9.342430 24 6 0 1.641621 6.846404 9.726004 25 6 0 1.267527 7.319211 11.067521 26 6 0 1.062609 6.428586 12.129281 27 6 0 0.707298 6.896657 13.384025 28 6 0 0.552452 8.273059 13.593235 29 6 0 0.757104 9.172968 12.538514 30 6 0 1.111651 8.694491 11.288465 31 6 0 0.185266 8.759827 14.886372 32 1 0 5.327112 7.908241 0.477511 33 1 0 4.805968 5.068080 3.477528 34 1 0 1.175379 6.308226 3.204881 35 1 0 -0.315086 9.996517 1.675620 36 1 0 2.591955 8.917317 6.599775 37 1 0 1.604495 4.619039 9.947615 38 1 0 1.182281 5.359803 11.989242 39 1 0 0.550463 6.202923 14.202551 40 1 0 0.636862 10.238018 12.704077 41 1 0 1.271434 9.382201 10.465726 42 1 0 4.678248 8.595863 4.964115 43 1 0 5.011915 6.930196 5.505253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048643 0.000000 3 F 5.663470 5.437534 0.000000 4 O 2.787951 4.948825 4.239692 0.000000 5 H 2.791797 4.439291 4.573248 0.966435 0.000000 6 N 6.820472 5.662809 5.608120 4.195398 4.768621 7 N 6.499003 5.409682 3.608221 4.006304 4.649525 8 N 5.296953 5.476883 3.703880 2.859483 3.633452 9 N 2.600737 7.606994 4.746782 4.200822 4.255492 10 N 9.342352 14.559545 11.585995 11.711599 11.630336 11 C 7.249717 5.498127 4.849335 4.596640 5.171551 12 C 5.552894 5.623202 4.973421 3.036658 3.740197 13 C 4.263245 5.829191 2.985314 2.349679 3.198432 14 C 3.325869 4.910631 2.854597 1.406777 1.951159 15 C 4.522929 3.618175 2.363896 2.464174 2.521805 16 C 5.021140 2.345679 3.632860 2.790348 2.478006 17 C 6.303529 1.345655 4.092858 4.176812 3.809734 18 C 7.041116 2.371934 3.627365 5.064781 4.817539 19 C 6.706160 3.622143 2.369596 4.889249 4.839891 20 C 5.541906 4.071562 1.370748 3.766988 3.880505 21 C 2.807663 5.800577 2.873008 2.392942 2.693299 22 C 1.769734 6.634425 4.184110 2.862419 2.982867 23 C 1.684113 8.359595 6.602204 4.424633 4.361882 24 C 2.559647 8.498703 6.067833 4.892950 4.870504 25 C 3.989777 9.719784 7.073191 6.352112 6.306134 26 C 4.675926 10.783858 8.427124 7.294734 7.213447 27 C 6.054417 11.958083 9.442700 8.635250 8.546839 28 C 6.759909 12.173083 9.297979 9.128211 9.058865 29 C 6.313270 11.248189 8.094771 8.402068 8.362702 30 C 5.005741 9.995345 6.891825 7.019253 6.996061 31 C 8.183784 13.480198 10.542728 10.552810 10.476174 32 H 8.294702 5.790256 5.422771 5.614070 6.127065 33 H 4.989763 6.008071 5.569250 2.732519 3.433360 34 H 4.729966 2.553588 4.533170 2.448136 1.972147 35 H 8.027987 2.589722 4.539631 6.106687 5.795624 36 H 3.756892 6.091215 2.203969 3.374697 3.657038 37 H 2.417308 9.125433 7.670039 5.196103 5.087978 38 H 4.385971 10.813513 8.811706 7.136275 7.039070 39 H 6.739938 12.807705 10.468859 9.416917 9.311185 40 H 7.149151 11.611962 8.228384 9.035946 9.010414 41 H 4.961147 9.336970 5.951464 6.592920 6.603436 42 H 4.926014 6.230868 2.320341 3.301608 4.063022 43 H 3.913055 6.722322 3.879940 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007199 6.933341 6.031604 0.000000 10 N 15.559965 14.361140 13.530776 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009154 15.521205 12 C 1.319711 2.205922 1.346091 6.793899 14.314231 13 C 3.592274 2.429529 1.440174 4.675910 12.112868 14 C 4.338867 3.387129 2.477943 3.777768 11.369278 15 C 4.484680 3.304370 2.948227 4.634298 12.046097 16 C 4.468262 3.854310 3.564049 5.555670 12.881754 17 C 5.178726 4.476729 4.552779 6.588293 13.656264 18 C 5.880031 4.696401 5.041960 6.829468 13.631791 19 C 5.862062 4.229968 4.607088 6.128177 12.880250 20 C 5.190639 3.493451 3.580822 5.035050 12.104268 21 C 5.765941 4.599793 3.767501 2.378329 9.926595 22 C 6.738193 5.838303 4.849360 1.340891 8.896657 23 C 8.455219 7.966723 6.810115 2.304266 7.769147 24 C 8.866272 8.018647 7.000676 1.337840 6.855096 25 C 10.289003 9.327615 8.364654 2.436105 5.384584 26 C 11.282671 10.492697 9.449536 3.714920 4.829027 27 C 12.602120 11.715345 10.717241 4.856174 3.506356 28 C 13.010995 11.899503 11.017656 5.056972 2.591668 29 C 12.166826 10.891997 10.109227 4.213710 3.508636 30 C 10.797493 9.570057 8.758140 2.829227 4.829664 31 C 14.415206 13.251273 12.399966 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957785 16.436616 33 H 2.150582 3.232300 2.132965 6.582796 14.005484 34 H 4.286124 4.216944 3.692361 5.764259 13.110440 35 H 6.717226 5.599454 6.054660 7.747370 14.287998 36 H 6.271729 4.752496 4.176397 2.555203 9.724546 37 H 9.171792 8.863923 7.655329 3.341183 7.707526 38 H 11.128164 10.552180 9.423894 4.074442 5.627806 39 H 13.398837 12.620311 11.574355 5.819619 3.488077 40 H 12.666499 11.238277 10.561250 4.852359 3.491368 41 H 10.204746 8.824018 8.117649 2.466644 5.648761 42 H 4.204352 2.495283 2.051048 4.780503 11.986900 43 H 3.977837 3.228978 2.076944 4.571149 11.834247 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317799 3.258818 1.547611 0.000000 15 C 4.177366 3.770205 2.560650 1.563581 0.000000 16 C 4.342748 3.971157 3.595247 2.565386 1.398191 17 C 4.842659 4.974024 4.736825 3.835185 2.397677 18 C 5.238662 5.729595 5.116697 4.363480 2.799917 19 C 5.069962 5.568469 4.443011 3.861284 2.425903 20 C 4.527612 4.649654 3.162677 2.587363 1.395527 21 C 5.669196 4.640264 2.495284 1.476731 2.422084 22 C 6.829695 5.517954 3.572504 2.566696 3.605734 23 C 8.815988 7.171975 5.630725 4.725177 5.827957 24 C 9.020049 7.602969 5.681650 4.787965 5.746622 25 C 10.384098 9.028324 7.001446 6.157608 7.021826 26 C 11.491286 9.995182 8.120706 7.290040 8.227456 27 C 12.757780 11.318283 9.356491 8.550086 9.423779 28 C 13.023179 11.758530 9.614951 8.834608 9.578720 29 C 12.064053 10.956027 8.696548 7.932785 8.571668 30 C 10.720485 9.585865 7.355266 6.559555 7.241489 31 C 14.397066 13.166600 10.987499 10.229285 10.932700 32 H 1.081713 3.131628 4.452040 5.275460 4.930288 33 H 3.147873 1.080312 2.846482 3.367525 4.164725 34 H 4.490498 3.745113 3.834462 2.795862 2.181211 35 H 6.033468 6.691405 6.192925 5.447907 3.884714 36 H 5.947611 5.248009 2.896814 2.194298 2.666089 37 H 9.641005 7.888598 6.541958 5.670633 6.789915 38 H 11.463603 9.829852 8.164761 7.335730 8.364093 39 H 13.625074 12.102594 10.237448 9.437012 10.354098 40 H 12.455608 11.497441 9.149040 8.428150 8.946262 41 H 10.016397 9.044170 6.719651 5.949658 6.509188 42 H 3.742922 3.332168 1.087907 2.176579 2.831156 43 H 4.104097 2.766802 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797876 2.392626 1.382703 0.000000 20 C 2.396594 2.725986 2.373645 1.368187 0.000000 21 C 3.539089 4.669623 4.969109 4.261268 2.989599 22 C 4.476028 5.642028 6.061676 5.468448 4.279997 23 C 6.408876 7.594066 8.192747 7.764867 6.644491 24 C 6.519539 7.596175 7.962566 7.367010 6.288579 25 C 7.823680 8.809579 9.055730 8.400735 7.402360 26 C 8.937767 9.958553 10.299275 9.716235 8.710725 27 C 10.163374 11.120329 11.369823 10.743432 9.795658 28 C 10.406244 11.262465 11.340598 10.619200 9.752850 29 C 9.473536 10.266934 10.229637 9.434795 8.609206 30 C 8.149359 9.000992 9.031816 8.254263 7.358832 31 C 11.765652 12.573285 12.590099 11.849729 11.036659 32 H 4.998293 5.238401 5.487033 5.389335 5.084796 33 H 4.298350 5.445157 6.348231 6.238494 5.235408 34 H 1.083651 2.129062 3.398417 3.879995 3.399130 35 H 3.396512 2.139392 1.089930 2.176046 3.379841 36 H 3.941335 4.851469 4.839208 3.893143 2.683753 37 H 7.265089 8.455562 9.133494 8.777442 7.672730 38 H 8.977552 10.066498 10.546230 10.052927 9.004673 39 H 11.041210 12.021482 12.331994 11.749577 10.791361 40 H 9.894606 10.590912 10.412863 9.552592 8.817907 41 H 7.491124 8.275747 8.192055 7.338489 6.480721 42 H 4.065608 5.019721 5.101867 4.180157 2.924757 43 H 4.458493 5.693370 6.158404 5.493568 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789656 2.423052 0.000000 24 C 3.527179 2.222788 1.403543 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022788 4.728347 3.019095 2.507103 1.400906 27 C 7.220973 5.985515 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216615 4.263463 2.792918 29 C 6.471147 5.547509 4.970240 3.755727 2.420902 30 C 5.105200 4.163583 3.795281 2.477414 1.401609 31 C 8.794657 7.743702 6.620961 5.693115 4.222592 32 H 6.597048 7.809203 9.853321 10.012240 11.356737 33 H 4.650643 5.280663 6.621967 7.226270 8.671571 34 H 3.871158 4.583464 6.218056 6.559882 7.927905 35 H 6.001887 7.050712 9.126781 8.863441 9.893454 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836128 3.486096 1.081721 2.238670 2.942561 38 H 6.206447 4.843941 2.713279 2.746493 2.167053 39 H 8.156370 6.874543 5.057717 4.652330 3.404218 40 H 6.952552 6.189789 5.916054 4.624014 3.405215 41 H 4.474670 3.774772 4.069520 2.667301 2.148976 42 H 2.696262 3.896503 6.103098 5.912470 7.107350 43 H 2.774748 3.498372 5.227443 5.401911 6.716442 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791494 2.428777 1.401483 0.000000 30 C 2.417375 2.790534 2.408790 1.384654 0.000000 31 C 3.715638 2.449686 1.429675 2.451555 3.715830 32 H 12.495563 13.745693 13.962545 12.959641 11.630349 33 H 9.524523 10.875729 11.432052 10.739873 9.370676 34 H 8.925923 10.206876 10.590869 9.772328 8.428680 35 H 11.131361 12.154882 12.072799 10.946702 9.804981 36 H 6.253648 7.325370 7.313215 6.220985 4.921866 37 H 2.885787 4.219174 5.267752 5.307457 4.318574 38 H 1.084541 2.129073 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147523 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313215 9.463120 9.570168 8.548681 7.261387 43 H 7.728284 8.978080 9.333035 8.520575 7.195161 31 32 33 34 35 31 C 0.000000 32 H 15.322501 0.000000 33 H 12.850743 4.163917 0.000000 34 H 11.976973 5.218762 3.846229 0.000000 35 H 13.277941 6.134391 7.332227 4.261879 0.000000 36 H 8.630448 6.780961 5.428343 4.509916 5.819181 37 H 6.599368 10.693904 7.232779 6.964334 10.051267 38 H 4.576851 12.497764 9.255565 8.835414 11.406666 39 H 2.671842 14.632198 11.594107 11.015914 13.117338 40 H 2.674210 13.300947 11.368329 10.294075 11.072100 41 H 4.594477 10.880510 8.940888 7.885328 8.953234 42 H 10.893345 4.585134 3.830340 4.538532 6.140799 43 H 10.707450 5.131677 2.760717 4.516367 7.241917 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609799 2.212519 0.000000 39 H 8.326934 4.660918 2.451282 0.000000 40 H 6.544397 6.333034 4.960388 4.305216 0.000000 41 H 4.111626 4.802820 4.302178 4.958979 2.478976 42 H 2.670456 7.078019 8.488008 10.397764 8.884621 43 H 3.317053 6.056942 7.692487 9.801861 9.050184 41 42 43 41 H 0.000000 42 H 6.518622 0.000000 43 H 6.679058 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167041 0.0585115 0.0554093 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960536575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000077 0.000044 -0.000025 Rot= 1.000000 -0.000001 0.000000 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000838 0.000000201 0.000000309 2 9 -0.000001463 -0.000001371 0.000000649 3 9 -0.000001397 -0.000000303 -0.000000792 4 8 0.000000210 -0.000000013 -0.000000116 5 1 -0.000000339 -0.000000339 0.000000350 6 7 -0.000000912 0.000000070 -0.000000782 7 7 -0.000001381 0.000000016 -0.000000860 8 7 -0.000000658 0.000000097 -0.000000738 9 7 0.000000498 0.000000258 0.000000046 10 7 0.000002142 0.000000641 0.000000303 11 6 -0.000001584 -0.000000026 -0.000000798 12 6 -0.000000874 0.000000261 -0.000000300 13 6 -0.000000725 0.000000244 -0.000000537 14 6 -0.000000534 -0.000000023 -0.000000229 15 6 -0.000000700 -0.000000590 0.000000192 16 6 -0.000001017 -0.000000742 0.000000221 17 6 -0.000001313 -0.000000704 0.000000481 18 6 -0.000001544 -0.000001117 0.000000278 19 6 -0.000001912 -0.000001208 -0.000000236 20 6 -0.000001016 0.000000047 0.000000008 21 6 -0.000000118 0.000000131 -0.000000492 22 6 0.000000220 -0.000000064 0.000000287 23 6 0.000001162 0.000000227 0.000000332 24 6 0.000000872 0.000000230 0.000000583 25 6 0.000001252 0.000000449 0.000000158 26 6 0.000001735 0.000000533 0.000000339 27 6 0.000001941 0.000000582 0.000000448 28 6 0.000001730 0.000000429 0.000000184 29 6 0.000001162 0.000000415 0.000000225 30 6 0.000000991 0.000000121 0.000000011 31 6 0.000001768 0.000000766 0.000000780 32 1 -0.000001827 -0.000000124 -0.000000962 33 1 -0.000000338 0.000000113 -0.000000357 34 1 -0.000000752 -0.000000813 0.000000430 35 1 -0.000002069 -0.000001329 0.000000414 36 1 -0.000000442 0.000000148 -0.000000223 37 1 0.000001552 0.000000209 0.000000597 38 1 0.000001914 0.000000388 0.000000548 39 1 0.000002317 0.000000581 0.000000683 40 1 0.000000949 0.000000456 0.000000089 41 1 0.000000562 0.000000297 -0.000000014 42 1 -0.000000717 0.000000422 -0.000000833 43 1 -0.000000183 0.000000430 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000084 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 123 DE= 4.91D-11 DEPred=-1.69D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.94892157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39717 0.60283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 -0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 0.00000 0.00000 -0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 -0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 -0.00000 -0.00000 -0.00000 2.65842 R7 2.56710 -0.00000 -0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 -0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 0.00000 -0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 -0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 -0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 -0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 -0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 -0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 -0.00000 0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 -0.00000 0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 -0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 -0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04949 R40 2.64712 0.00000 -0.00000 -0.00000 -0.00000 2.64712 R41 2.04915 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 -0.00000 -0.00000 -0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70169 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 -0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 -0.00000 0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 -0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 0.00000 2.01063 A10 2.15133 -0.00000 -0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 -0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 -0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 -0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 -0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 -0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A23 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0.00000 2.09091 A42 2.14232 -0.00000 -0.00000 0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 -0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 -0.00000 0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 -0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 -0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 -0.00000 0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 0.00000 2.23492 A52 1.99622 -0.00000 -0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 -0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 0.00000 2.12250 A56 2.08002 0.00000 -0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 -0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 0.00000 2.10890 A60 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0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 -0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 -0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00520 -0.00000 -0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10503 0.00000 -0.00000 -0.00000 -0.00000 3.10502 D19 -0.03760 -0.00000 -0.00000 -0.00000 -0.00000 -0.03761 D20 1.78206 -0.00000 -0.00001 -0.00000 -0.00001 1.78205 D21 -0.33329 -0.00000 -0.00001 -0.00000 -0.00001 -0.33330 D22 -2.41229 -0.00000 -0.00001 -0.00000 -0.00001 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0.00000 0.00000 0.07395 D59 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 -0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 -0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99366 0.00000 0.00000 0.00000 0.00001 -2.99365 D67 -0.03868 0.00000 -0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 -0.00000 -0.00000 -0.00000 3.04209 D69 3.05817 -0.00000 -0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 -0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 -0.00000 0.00000 0.08440 D72 -3.11568 0.00000 0.00001 0.00000 0.00001 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 -0.00000 0.00000 -0.00000 0.00433 D76 3.13584 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13037 0.00000 -0.00001 -0.00000 -0.00001 -3.13038 D78 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D79 -3.08989 -0.00000 -0.00005 0.00000 -0.00005 -3.08994 D80 0.05230 -0.00000 -0.00005 0.00000 -0.00005 0.05225 D81 0.06232 -0.00000 -0.00005 0.00000 -0.00005 0.06227 D82 -3.07867 -0.00000 -0.00005 0.00000 -0.00005 -3.07872 D83 -3.13871 0.00000 0.00000 -0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 -0.00000 -0.00000 -0.00000 0.00742 D85 0.00229 0.00000 -0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 -0.00001 -0.00000 -0.00001 -3.13477 D87 3.13899 0.00000 -0.00000 0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D93 3.13635 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 -0.00000 0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 -0.00000 0.00000 3.13920 D98 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D103 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.416709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199659 5.353762 7.722901 2 9 0 -0.353507 7.414135 1.484356 3 9 0 2.963315 10.151451 4.811901 4 8 0 2.740255 5.924220 5.048013 5 1 0 1.794809 5.733466 4.986837 6 7 0 5.151502 6.093393 1.618932 7 7 0 4.904635 8.153366 2.518827 8 7 0 4.749086 7.200245 3.462774 9 7 0 1.888307 7.724066 8.746886 10 7 0 -0.113403 9.155263 15.937394 11 6 0 5.144345 7.439312 1.434998 12 6 0 4.894507 5.982175 2.908591 13 6 0 4.423714 7.547756 4.821991 14 6 0 2.926498 7.315734 5.137598 15 6 0 2.019883 8.094277 4.129280 16 6 0 1.196836 7.390931 3.244500 17 6 0 0.432065 8.102569 2.332721 18 6 0 0.409458 9.498758 2.319998 19 6 0 1.253635 10.187278 3.171569 20 6 0 2.052435 9.486104 4.033083 21 6 0 2.575578 7.839580 6.472954 22 6 0 2.212794 7.118833 7.595196 23 6 0 1.762074 5.501673 9.342431 24 6 0 1.641628 6.846402 9.726003 25 6 0 1.267529 7.319211 11.067518 26 6 0 1.062550 6.428583 12.129264 27 6 0 0.707234 6.896656 13.384007 28 6 0 0.552444 8.273063 13.593228 29 6 0 0.757155 9.172973 12.538521 30 6 0 1.111707 8.694494 11.288474 31 6 0 0.185253 8.759832 14.886363 32 1 0 5.327088 7.908245 0.477497 33 1 0 4.806003 5.068091 3.477531 34 1 0 1.175384 6.308216 3.204892 35 1 0 -0.315125 9.996497 1.675651 36 1 0 2.591962 8.917317 6.599776 37 1 0 1.604516 4.619036 9.947616 38 1 0 1.182174 5.359796 11.989215 39 1 0 0.550351 6.202919 14.202522 40 1 0 0.636957 10.238027 12.704093 41 1 0 1.271535 9.382206 10.465745 42 1 0 4.678251 8.595877 4.964105 43 1 0 5.011931 6.930213 5.505245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663471 5.437533 0.000000 4 O 2.787954 4.948824 4.239691 0.000000 5 H 2.791795 4.439289 4.573248 0.966435 0.000000 6 N 6.820474 5.662825 5.608123 4.195394 4.768618 7 N 6.499005 5.409681 3.608220 4.006297 4.649517 8 N 5.296958 5.476891 3.703881 2.859480 3.633450 9 N 2.600736 7.606979 4.746782 4.200823 4.255490 10 N 9.342354 14.559515 11.585991 11.711602 11.630334 11 C 7.249718 5.498131 4.849336 4.596633 5.171543 12 C 5.552898 5.623220 4.973424 3.036657 3.740199 13 C 4.263251 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464173 2.521803 16 C 5.021133 2.345679 3.632859 2.790348 2.478003 17 C 6.303520 1.345655 4.092857 4.176811 3.809731 18 C 7.041106 2.371933 3.627365 5.064780 4.817536 19 C 6.706151 3.622142 2.369596 4.889248 4.839888 20 C 5.541902 4.071562 1.370747 3.766987 3.880503 21 C 2.807663 5.800573 2.873009 2.392943 2.693298 22 C 1.769733 6.634416 4.184111 2.862421 2.982866 23 C 1.684113 8.359578 6.602205 4.424636 4.361880 24 C 2.559647 8.498684 6.067834 4.892953 4.870501 25 C 3.989777 9.719761 7.073190 6.352114 6.306131 26 C 4.675927 10.783812 8.427126 7.294737 7.213435 27 C 6.054418 11.958037 9.442700 8.635253 8.546829 28 C 6.759910 12.173056 9.297976 9.128213 9.058862 29 C 6.313271 11.248184 8.094764 8.402070 8.362706 30 C 5.005741 9.995344 6.891819 7.019255 6.996066 31 C 8.183786 13.480169 10.542724 10.552813 10.476172 32 H 8.294702 5.790256 5.422772 5.614061 6.127056 33 H 4.989770 6.008095 5.569254 2.732524 3.433368 34 H 4.729961 2.553587 4.533170 2.448136 1.972145 35 H 8.027974 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203971 3.374697 3.657038 37 H 2.417308 9.125415 7.670040 5.196106 5.087975 38 H 4.385972 10.813450 8.811712 7.136279 7.039052 39 H 6.739939 12.807644 10.468861 9.416919 9.311171 40 H 7.149151 11.611971 8.228374 9.035947 9.010423 41 H 4.961147 9.336992 5.951454 6.592922 6.603450 42 H 4.926020 6.230871 2.320340 3.301608 4.063022 43 H 3.913064 6.722325 3.879939 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933343 6.031607 0.000000 10 N 15.559969 14.361144 13.530781 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521208 12 C 1.319711 2.205922 1.346091 6.793902 14.314236 13 C 3.592274 2.429530 1.440174 4.675914 12.112873 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634291 12.046085 16 C 4.468273 3.854307 3.564055 5.555660 12.881737 17 C 5.178742 4.476728 4.552787 6.588278 13.656238 18 C 5.880050 4.696406 5.041970 6.829452 13.631759 19 C 5.862077 4.229973 4.607097 6.128163 12.880223 20 C 5.190649 3.493452 3.580828 5.035042 12.104252 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455222 7.966727 6.810121 2.304266 7.769149 24 C 8.866275 8.018651 7.000682 1.337840 6.855097 25 C 10.289006 9.327619 8.364659 2.436105 5.384585 26 C 11.282684 10.492711 9.449553 3.714920 4.829027 27 C 12.602132 11.715359 10.717257 4.856174 3.506357 28 C 13.010998 11.899507 11.017661 5.056972 2.591668 29 C 12.166820 10.891990 10.109221 4.213708 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415209 13.251276 12.399971 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582800 14.005489 34 H 4.286132 4.216939 3.692366 5.764251 13.110426 35 H 6.717250 5.599461 6.054672 7.747349 14.287956 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171794 8.863926 7.655334 3.341183 7.707532 38 H 11.128185 10.552204 9.423923 4.074445 5.627806 39 H 13.398855 12.620331 11.574378 5.819620 3.488078 40 H 12.666488 11.238262 10.561236 4.852357 3.491368 41 H 10.204731 8.824000 8.117630 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986906 43 H 3.977835 3.228980 2.076943 4.571156 11.834257 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560651 1.563581 0.000000 16 C 4.342749 3.971171 3.595249 2.565386 1.398191 17 C 4.842665 4.974041 4.736828 3.835185 2.397678 18 C 5.238674 5.729613 5.116701 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861284 2.425903 20 C 4.527617 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829695 5.517956 3.572508 2.566697 3.605729 23 C 8.815991 7.171980 5.630734 4.725179 5.827950 24 C 9.020052 7.602974 5.681658 4.787966 5.746615 25 C 10.384101 9.028328 7.001453 6.157608 7.021817 26 C 11.491298 9.995197 8.120727 7.290043 8.227440 27 C 12.757791 11.318297 9.356509 8.550088 9.423763 28 C 13.023182 11.758535 9.614958 8.834608 9.578709 29 C 12.064047 10.956022 8.696541 7.932783 8.571663 30 C 10.720478 9.585858 7.355257 6.559552 7.241485 31 C 14.397069 13.166604 10.987505 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490496 3.745126 3.834465 2.795863 2.181212 35 H 6.033483 6.691426 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666087 37 H 9.641007 7.888603 6.541966 5.670634 6.789909 38 H 11.463624 9.829878 8.164794 7.335736 8.364074 39 H 13.625091 12.102614 10.237475 9.437016 10.354079 40 H 12.455595 11.497428 9.149023 8.428146 8.946260 41 H 10.016381 9.044153 6.719628 5.949652 6.509192 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382703 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989596 22 C 4.476021 5.642019 6.061665 5.468439 4.279992 23 C 6.408865 7.594051 8.192730 7.764854 6.644484 24 C 6.519527 7.596158 7.962546 7.366994 6.288571 25 C 7.823665 8.809558 9.055706 8.400715 7.402349 26 C 8.937739 9.958513 10.299233 9.716203 8.710709 27 C 10.163346 11.120290 11.369780 10.743400 9.795640 28 C 10.406227 11.262441 11.340568 10.619175 9.752836 29 C 9.473532 10.266927 10.229625 9.434781 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765635 12.573259 12.590068 11.849703 11.036645 32 H 4.998291 5.238404 5.487042 5.389345 5.084800 33 H 4.298369 5.445179 6.348252 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379841 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265078 8.455546 9.133477 8.777429 7.672723 38 H 8.977514 10.066446 10.546177 10.052889 9.004655 39 H 11.041175 12.021432 12.331941 11.749538 10.791341 40 H 9.894610 10.590916 10.412862 9.552585 8.817901 41 H 7.491137 8.275763 8.192066 7.338492 6.480720 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693115 4.222593 32 H 6.597047 7.809203 9.853323 10.012242 11.356739 33 H 4.650645 5.280667 6.621974 7.226276 8.671577 34 H 3.871156 4.583459 6.218047 6.559872 7.927893 35 H 6.001880 7.050698 9.126759 8.863417 9.893423 36 H 1.085297 2.090257 4.458418 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912479 7.107358 43 H 2.774748 3.498377 5.227456 5.401923 6.716454 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715638 2.449687 1.429675 2.451555 3.715830 32 H 12.495574 13.745703 13.962548 12.959634 11.630342 33 H 9.524540 10.875744 11.432058 10.739868 9.370670 34 H 8.925897 10.206851 10.590855 9.772327 8.428682 35 H 11.131309 12.154827 12.072761 10.946685 9.804970 36 H 6.253650 7.325371 7.313212 6.220978 4.921859 37 H 2.885789 4.219176 5.267756 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313239 9.463142 9.570175 8.548672 7.261377 43 H 7.728316 8.978108 9.333046 8.520567 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850749 4.163917 0.000000 34 H 11.976960 5.218757 3.846250 0.000000 35 H 13.277901 6.134406 7.332251 4.261878 0.000000 36 H 8.630445 6.780962 5.428345 4.509915 5.819175 37 H 6.599373 10.693905 7.232784 6.964324 10.051245 38 H 4.576851 12.497783 9.255593 8.835377 11.406600 39 H 2.671842 14.632213 11.594129 11.015880 13.117270 40 H 2.674210 13.300935 11.368317 10.294083 11.072097 41 H 4.594478 10.880495 8.940872 7.885344 8.953245 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707461 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212516 0.000000 39 H 8.326936 4.660920 2.451282 0.000000 40 H 6.544388 6.333040 4.960388 4.305216 0.000000 41 H 4.111614 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078028 8.488047 10.397795 8.884600 43 H 3.317052 6.056953 7.692537 9.801902 9.050163 41 42 43 41 H 0.000000 42 H 6.518594 0.000000 43 H 6.679027 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961304176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000045 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2904 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 177. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2439 2044. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000795 0.000000095 0.000000246 2 9 -0.000001426 -0.000001338 0.000000743 3 9 -0.000001235 -0.000000122 -0.000000598 4 8 -0.000000069 -0.000000129 0.000000054 5 1 -0.000000098 -0.000000343 0.000000359 6 7 -0.000001082 0.000000015 -0.000000620 7 7 -0.000001333 0.000000087 -0.000000843 8 7 -0.000000851 0.000000160 -0.000000646 9 7 0.000000468 0.000000226 0.000000077 10 7 0.000002101 0.000000677 0.000000410 11 6 -0.000001481 -0.000000026 -0.000000798 12 6 -0.000000711 0.000000114 -0.000000536 13 6 -0.000000568 0.000000257 -0.000000623 14 6 -0.000000404 -0.000000081 -0.000000190 15 6 -0.000000899 -0.000000366 -0.000000053 16 6 -0.000001001 -0.000000748 0.000000252 17 6 -0.000001384 -0.000001004 0.000000404 18 6 -0.000001668 -0.000000980 0.000000280 19 6 -0.000001688 -0.000001038 -0.000000119 20 6 -0.000001264 -0.000000249 -0.000000245 21 6 -0.000000162 0.000000063 -0.000000194 22 6 0.000000289 0.000000087 0.000000076 23 6 0.000001156 0.000000248 0.000000451 24 6 0.000000952 0.000000224 0.000000292 25 6 0.000001212 0.000000349 0.000000279 26 6 0.000001732 0.000000456 0.000000447 27 6 0.000001965 0.000000495 0.000000480 28 6 0.000001675 0.000000522 0.000000325 29 6 0.000001156 0.000000443 0.000000142 30 6 0.000000927 0.000000327 0.000000130 31 6 0.000001885 0.000000633 0.000000448 32 1 -0.000001847 -0.000000106 -0.000000911 33 1 -0.000000327 0.000000174 -0.000000377 34 1 -0.000000701 -0.000000764 0.000000453 35 1 -0.000002022 -0.000001339 0.000000361 36 1 -0.000000416 0.000000099 -0.000000292 37 1 0.000001563 0.000000262 0.000000568 38 1 0.000001941 0.000000452 0.000000576 39 1 0.000002342 0.000000600 0.000000646 40 1 0.000000941 0.000000425 0.000000062 41 1 0.000000539 0.000000272 -0.000000002 42 1 -0.000000782 0.000000371 -0.000000826 43 1 -0.000000226 0.000000503 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000830 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 0.000000024 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -2.59D-11 DEPred=-2.42D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.36729327D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 0.00000 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0.00920 D27 -3.08077 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09630 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95540 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19650 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22989 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 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D82 -3.07872 0.00000 0.00000 0.00001 0.00001 -3.07872 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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 0.000006 0.000004 NO Predicted change in Energy=-5.762933D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199656 5.353762 7.722900 2 9 0 -0.353504 7.414139 1.484352 3 9 0 2.963317 10.151451 4.811901 4 8 0 2.740251 5.924221 5.048013 5 1 0 1.794805 5.733468 4.986838 6 7 0 5.151500 6.093390 1.618933 7 7 0 4.904636 8.153364 2.518828 8 7 0 4.749085 7.200243 3.462775 9 7 0 1.888306 7.724066 8.746886 10 7 0 -0.113401 9.155262 15.937396 11 6 0 5.144346 7.439310 1.435000 12 6 0 4.894504 5.982173 2.908592 13 6 0 4.423713 7.547754 4.821992 14 6 0 2.926496 7.315734 5.137598 15 6 0 2.019884 8.094278 4.129278 16 6 0 1.196836 7.390933 3.244498 17 6 0 0.432068 8.102572 2.332718 18 6 0 0.409462 9.498762 2.319995 19 6 0 1.253639 10.187280 3.171566 20 6 0 2.052437 9.486105 4.033082 21 6 0 2.575575 7.839580 6.472953 22 6 0 2.212792 7.118833 7.595196 23 6 0 1.762073 5.501673 9.342431 24 6 0 1.641627 6.846402 9.726003 25 6 0 1.267528 7.319210 11.067518 26 6 0 1.062561 6.428584 12.129267 27 6 0 0.707245 6.896656 13.384010 28 6 0 0.552445 8.273062 13.593229 29 6 0 0.757145 9.172972 12.538519 30 6 0 1.111696 8.694493 11.288472 31 6 0 0.185255 8.759831 14.886365 32 1 0 5.327091 7.908243 0.477499 33 1 0 4.805997 5.068089 3.477531 34 1 0 1.175383 6.308219 3.204890 35 1 0 -0.315119 9.996501 1.675646 36 1 0 2.591960 8.917317 6.599776 37 1 0 1.604513 4.619036 9.947616 38 1 0 1.182194 5.359797 11.989220 39 1 0 0.550372 6.202920 14.202527 40 1 0 0.636938 10.238025 12.704090 41 1 0 1.271516 9.382205 10.465741 42 1 0 4.678251 8.595874 4.964107 43 1 0 5.011928 6.930209 5.505246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048636 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791795 4.439290 4.573248 0.966435 0.000000 6 N 6.820473 5.662823 5.608123 4.195394 4.768619 7 N 6.499004 5.409680 3.608220 4.006298 4.649518 8 N 5.296956 5.476890 3.703881 2.859480 3.633451 9 N 2.600736 7.606982 4.746783 4.200824 4.255489 10 N 9.342354 14.559521 11.585992 11.711602 11.630333 11 C 7.249717 5.498130 4.849336 4.596633 5.171545 12 C 5.552897 5.623217 4.973424 3.036657 3.740199 13 C 4.263250 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522927 3.618176 2.363896 2.464173 2.521803 16 C 5.021136 2.345679 3.632860 2.790348 2.478004 17 C 6.303522 1.345655 4.092857 4.176811 3.809732 18 C 7.041108 2.371933 3.627365 5.064780 4.817537 19 C 6.706153 3.622142 2.369595 4.889247 4.839887 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800574 2.873010 2.392943 2.693297 22 C 1.769734 6.634418 4.184112 2.862421 2.982865 23 C 1.684113 8.359582 6.602206 4.424636 4.361880 24 C 2.559647 8.498688 6.067835 4.892953 4.870501 25 C 3.989777 9.719765 7.073191 6.352114 6.306130 26 C 4.675927 10.783821 8.427127 7.294737 7.213436 27 C 6.054418 11.958045 9.442701 8.635253 8.546829 28 C 6.759910 12.173061 9.297977 9.128213 9.058862 29 C 6.313271 11.248184 8.094766 8.402070 8.362704 30 C 5.005741 9.995344 6.891821 7.019254 6.996063 31 C 8.183786 13.480174 10.542725 10.552813 10.476171 32 H 8.294701 5.790255 5.422772 5.614061 6.127057 33 H 4.989768 6.008092 5.569254 2.732523 3.433368 34 H 4.729962 2.553587 4.533170 2.448136 1.972146 35 H 8.027976 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203971 3.374698 3.657037 37 H 2.417308 9.125419 7.670041 5.196106 5.087975 38 H 4.385972 10.813462 8.811712 7.136279 7.039054 39 H 6.739939 12.807655 10.468862 9.416920 9.311172 40 H 7.149151 11.611969 8.228376 9.035947 9.010420 41 H 4.961146 9.336987 5.951457 6.592922 6.603446 42 H 4.926019 6.230871 2.320341 3.301608 4.063022 43 H 3.913062 6.722324 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031607 0.000000 10 N 15.559968 14.361144 13.530781 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521208 12 C 1.319711 2.205922 1.346091 6.793901 14.314235 13 C 3.592274 2.429530 1.440174 4.675914 12.112873 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634293 12.046088 16 C 4.468271 3.854307 3.564054 5.555662 12.881740 17 C 5.178739 4.476728 4.552786 6.588281 13.656242 18 C 5.880048 4.696405 5.041969 6.829455 13.631764 19 C 5.862075 4.229972 4.607096 6.128166 12.880227 20 C 5.190647 3.493452 3.580827 5.035044 12.104255 21 C 5.765941 4.599792 3.767502 2.378330 9.926595 22 C 6.738194 5.838304 4.849362 1.340891 8.896657 23 C 8.455221 7.966726 6.810120 2.304266 7.769149 24 C 8.866275 8.018650 7.000681 1.337840 6.855097 25 C 10.289006 9.327618 8.364658 2.436105 5.384585 26 C 11.282681 10.492709 9.449550 3.714920 4.829027 27 C 12.602130 11.715356 10.717254 4.856174 3.506357 28 C 13.010997 11.899507 11.017660 5.056972 2.591668 29 C 12.166821 10.891992 10.109222 4.213708 3.508636 30 C 10.797488 9.570051 8.758134 2.829224 4.829665 31 C 14.415209 13.251276 12.399970 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005488 34 H 4.286131 4.216939 3.692364 5.764253 13.110428 35 H 6.717247 5.599460 6.054671 7.747353 14.287963 36 H 6.271730 4.752497 4.176398 2.555202 9.724543 37 H 9.171794 8.863925 7.655333 3.341183 7.707531 38 H 11.128181 10.552200 9.423918 4.074444 5.627807 39 H 13.398852 12.620328 11.574374 5.819620 3.488078 40 H 12.666490 11.238265 10.561239 4.852357 3.491369 41 H 10.204734 8.824003 8.117634 2.466641 5.648761 42 H 4.204352 2.495286 2.051049 4.780508 11.986906 43 H 3.977836 3.228980 2.076943 4.571155 11.834256 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342748 3.971169 3.595249 2.565387 1.398191 17 C 4.842663 4.974038 4.736828 3.835185 2.397678 18 C 5.238672 5.729611 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517955 3.572507 2.566697 3.605730 23 C 8.815990 7.171979 5.630732 4.725179 5.827952 24 C 9.020051 7.602973 5.681657 4.787967 5.746617 25 C 10.384101 9.028327 7.001452 6.157608 7.021819 26 C 11.491296 9.995194 8.120724 7.290043 8.227443 27 C 12.757789 11.318294 9.356506 8.550088 9.423766 28 C 13.023181 11.758534 9.614957 8.834608 9.578711 29 C 12.064048 10.956022 8.696542 7.932783 8.571664 30 C 10.720479 9.585860 7.355259 6.559552 7.241486 31 C 14.397069 13.166604 10.987505 10.229285 10.932691 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164736 34 H 4.490495 3.745124 3.834464 2.795863 2.181211 35 H 6.033481 6.691424 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896815 2.194298 2.666087 37 H 9.641006 7.888602 6.541964 5.670634 6.789911 38 H 11.463621 9.829873 8.164788 7.335735 8.364078 39 H 13.625088 12.102611 10.237470 9.437016 10.354083 40 H 12.455598 11.497431 9.149026 8.428146 8.946260 41 H 10.016384 9.044156 6.719632 5.949653 6.509191 42 H 3.742924 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539086 4.669619 4.969104 4.261264 2.989597 22 C 4.476023 5.642021 6.061667 5.468440 4.279994 23 C 6.408868 7.594055 8.192734 7.764856 6.644486 24 C 6.519529 7.596161 7.962550 7.366997 6.288573 25 C 7.823668 8.809562 9.055710 8.400718 7.402351 26 C 8.937744 9.958521 10.299241 9.716209 8.710712 27 C 10.163351 11.120297 11.369787 10.743405 9.795644 28 C 10.406230 11.262445 11.340573 10.619179 9.752839 29 C 9.473532 10.266928 10.229627 9.434783 8.609198 30 C 8.149358 9.000989 9.031809 8.254255 7.358826 31 C 11.765638 12.573263 12.590073 11.849707 11.036647 32 H 4.998290 5.238402 5.487040 5.389343 5.084799 33 H 4.298367 5.445176 6.348249 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851467 4.839204 3.893139 2.683751 37 H 7.265081 8.455550 9.133481 8.777431 7.672725 38 H 8.977522 10.066456 10.546187 10.052896 9.004658 39 H 11.041182 12.021441 12.331951 11.749545 10.791344 40 H 9.894609 10.590915 10.412861 9.552586 8.817901 41 H 7.491134 8.275760 8.192064 7.338491 6.480720 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216616 4.263463 2.792919 29 C 6.471144 5.547507 4.970241 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620963 5.693115 4.222593 32 H 6.597047 7.809203 9.853322 10.012242 11.356739 33 H 4.650645 5.280666 6.621973 7.226275 8.671575 34 H 3.871156 4.583460 6.218049 6.559874 7.927895 35 H 6.001881 7.050701 9.126763 8.863421 9.893428 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206451 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916055 4.624014 3.405215 41 H 4.474664 3.774769 4.069521 2.667301 2.148976 42 H 2.696264 3.896507 6.103106 5.912478 7.107357 43 H 2.774748 3.498376 5.227453 5.401921 6.716452 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495572 13.745702 13.962547 12.959636 11.630344 33 H 9.524537 10.875741 11.432057 10.739869 9.370671 34 H 8.925902 10.206856 10.590858 9.772327 8.428681 35 H 11.131318 12.154837 12.072767 10.946687 9.804971 36 H 6.253649 7.325370 7.313213 6.220979 4.921860 37 H 2.885789 4.219176 5.267756 5.307461 4.318578 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313235 9.463139 9.570174 8.548674 7.261380 43 H 7.728311 8.978103 9.333045 8.520569 7.195152 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850748 4.163917 0.000000 34 H 11.976962 5.218756 3.846247 0.000000 35 H 13.277907 6.134404 7.332248 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509915 5.819175 37 H 6.599373 10.693904 7.232783 6.964327 10.051249 38 H 4.576851 12.497779 9.255588 8.835385 11.406611 39 H 2.671842 14.632211 11.594125 11.015887 13.117282 40 H 2.674210 13.300938 11.368319 10.294081 11.072096 41 H 4.594478 10.880498 8.940875 7.885341 8.953242 42 H 10.893351 4.585137 3.830339 4.538534 6.140803 43 H 10.707459 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212517 0.000000 39 H 8.326936 4.660920 2.451282 0.000000 40 H 6.544389 6.333039 4.960388 4.305216 0.000000 41 H 4.111615 4.802824 4.302178 4.958979 2.478976 42 H 2.670458 7.078027 8.488040 10.397789 8.884604 43 H 3.317052 6.056951 7.692528 9.801895 9.050167 41 42 43 41 H 0.000000 42 H 6.518599 0.000000 43 H 6.679033 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167034 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960677177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000008 0.000005 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3210 1060. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2449 2021. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000757 0.000000158 0.000000417 2 9 -0.000001433 -0.000001371 0.000000728 3 9 -0.000001165 -0.000000059 -0.000000525 4 8 -0.000000118 -0.000000117 0.000000052 5 1 -0.000000062 -0.000000344 0.000000343 6 7 -0.000001077 0.000000039 -0.000000612 7 7 -0.000001338 0.000000132 -0.000000869 8 7 -0.000000847 0.000000132 -0.000000634 9 7 0.000000483 0.000000064 0.000000048 10 7 0.000002082 0.000000696 0.000000455 11 6 -0.000001480 -0.000000070 -0.000000802 12 6 -0.000000709 0.000000096 -0.000000560 13 6 -0.000000557 0.000000275 -0.000000582 14 6 -0.000000447 -0.000000114 -0.000000048 15 6 -0.000000727 -0.000000596 0.000000140 16 6 -0.000001047 -0.000000798 0.000000173 17 6 -0.000001437 -0.000001047 0.000000365 18 6 -0.000001824 -0.000001322 0.000000138 19 6 -0.000001704 -0.000000194 -0.000000137 20 6 -0.000001182 -0.000000502 -0.000000189 21 6 -0.000000244 0.000000023 -0.000000018 22 6 0.000000317 0.000000159 0.000000003 23 6 0.000001197 0.000000252 0.000000286 24 6 0.000000977 0.000000330 0.000000168 25 6 0.000001216 0.000000330 0.000000260 26 6 0.000001706 0.000000446 0.000000479 27 6 0.000001919 0.000000658 0.000000518 28 6 0.000001648 0.000000549 0.000000421 29 6 0.000001151 0.000000352 0.000000281 30 6 0.000000935 0.000000363 0.000000173 31 6 0.000001983 0.000000510 0.000000128 32 1 -0.000001851 -0.000000103 -0.000000907 33 1 -0.000000321 0.000000184 -0.000000376 34 1 -0.000000697 -0.000000764 0.000000460 35 1 -0.000002036 -0.000001301 0.000000345 36 1 -0.000000408 0.000000023 -0.000000321 37 1 0.000001575 0.000000318 0.000000533 38 1 0.000001925 0.000000464 0.000000572 39 1 0.000002335 0.000000608 0.000000600 40 1 0.000000966 0.000000395 0.000000040 41 1 0.000000555 0.000000267 0.000000004 42 1 -0.000000781 0.000000365 -0.000000841 43 1 -0.000000234 0.000000518 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000000832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000055 Search for a local minimum. Step number 125 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.09015991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 -0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 -0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 -0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08180 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 -0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 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2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76281 0.00000 0.00000 0.00001 0.00001 -0.76280 D7 1.30571 -0.00000 0.00000 0.00001 0.00001 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0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 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0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.556461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199681 5.353761 7.722904 2 9 0 -0.353522 7.414107 1.484380 3 9 0 2.963305 10.151451 4.811897 4 8 0 2.740278 5.924219 5.048016 5 1 0 1.794834 5.733458 4.986840 6 7 0 5.151506 6.093407 1.618924 7 7 0 4.904626 8.153380 2.518817 8 7 0 4.749090 7.200259 3.462766 9 7 0 1.888316 7.724065 8.746886 10 7 0 -0.113417 9.155269 15.937385 11 6 0 5.144336 7.439326 1.434988 12 6 0 4.894519 5.982189 2.908585 13 6 0 4.423723 7.547769 4.821984 14 6 0 2.926511 7.315734 5.137599 15 6 0 2.019883 8.094269 4.129286 16 6 0 1.196834 7.390916 3.244513 17 6 0 0.432051 8.102547 2.332739 18 6 0 0.409433 9.498737 2.320016 19 6 0 1.253611 10.187265 3.171579 20 6 0 2.052423 9.486096 4.033087 21 6 0 2.575590 7.839579 6.472955 22 6 0 2.212808 7.118832 7.595198 23 6 0 1.762088 5.501672 9.342432 24 6 0 1.641634 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067515 26 6 0 1.062482 6.428580 12.129246 27 6 0 0.707162 6.896655 13.383986 28 6 0 0.552437 8.273066 13.593223 29 6 0 0.757216 9.172980 12.538531 30 6 0 1.111771 8.694499 11.288486 31 6 0 0.185242 8.759837 14.886356 32 1 0 5.327070 7.908258 0.477485 33 1 0 4.806026 5.068106 3.477527 34 1 0 1.175389 6.308201 3.204906 35 1 0 -0.315160 9.996469 1.675674 36 1 0 2.591969 8.917316 6.599776 37 1 0 1.604536 4.619034 9.947618 38 1 0 1.182050 5.359788 11.989185 39 1 0 0.550225 6.202915 14.202489 40 1 0 0.637067 10.238037 12.704114 41 1 0 1.271651 9.382214 10.465769 42 1 0 4.678251 8.595892 4.964096 43 1 0 5.011948 6.930232 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048621 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791795 4.439284 4.573248 0.966435 0.000000 6 N 6.820478 5.662834 5.608121 4.195392 4.768613 7 N 6.499009 5.409686 3.608218 4.006296 4.649513 8 N 5.296963 5.476896 3.703879 2.859479 3.633447 9 N 2.600736 7.606964 4.746782 4.200824 4.255491 10 N 9.342354 14.559486 11.585986 11.711602 11.630334 11 C 7.249722 5.498138 4.849334 4.596631 5.171538 12 C 5.552904 5.623227 4.973422 3.036655 3.740195 13 C 4.263258 5.829197 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522920 3.618176 2.363896 2.464173 2.521800 16 C 5.021124 2.345678 3.632860 2.790348 2.477998 17 C 6.303509 1.345655 4.092857 4.176811 3.809726 18 C 7.041095 2.371933 3.627365 5.064780 4.817532 19 C 6.706144 3.622143 2.369596 4.889249 4.839886 20 C 5.541898 4.071562 1.370747 3.766987 3.880502 21 C 2.807663 5.800569 2.873010 2.392943 2.693300 22 C 1.769733 6.634405 4.184111 2.862422 2.982867 23 C 1.684113 8.359557 6.602205 4.424637 4.361878 24 C 2.559647 8.498663 6.067833 4.892954 4.870501 25 C 3.989777 9.719737 7.073188 6.352115 6.306130 26 C 4.675928 10.783760 8.427127 7.294737 7.213425 27 C 6.054418 11.957986 9.442700 8.635253 8.546820 28 C 6.759911 12.173029 9.297972 9.128214 9.058863 29 C 6.313272 11.248183 8.094758 8.402071 8.362715 30 C 5.005742 9.995348 6.891813 7.019256 6.996077 31 C 8.183786 13.480141 10.542719 10.552813 10.476172 32 H 8.294705 5.790263 5.422770 5.614059 6.127049 33 H 4.989776 6.008102 5.569252 2.732523 3.433365 34 H 4.729952 2.553586 4.533171 2.448137 1.972139 35 H 8.027961 2.589722 4.539631 6.106685 5.795615 36 H 3.756891 6.091210 2.203971 3.374698 3.657040 37 H 2.417306 9.125393 7.670040 5.196106 5.087973 38 H 4.385973 10.813378 8.811717 7.136280 7.039032 39 H 6.739939 12.807577 10.468863 9.416920 9.311156 40 H 7.149152 11.611989 8.228364 9.035949 9.010438 41 H 4.961147 9.337022 5.951444 6.592924 6.603470 42 H 4.926027 6.230873 2.320337 3.301608 4.063021 43 H 3.913075 6.722328 3.879937 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933346 6.031611 0.000000 10 N 15.559973 14.361146 13.530786 7.599905 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675919 12.112879 14 C 4.338867 3.387125 2.477942 3.777768 11.369275 15 C 4.484688 3.304367 2.948232 4.634284 12.046074 16 C 4.468278 3.854311 3.564058 5.555649 12.881720 17 C 5.178748 4.476733 4.552792 6.588265 13.656213 18 C 5.880056 4.696410 5.041974 6.829437 13.631731 19 C 5.862082 4.229976 4.607100 6.128153 12.880202 20 C 5.190649 3.493452 3.580828 5.035036 12.104240 21 C 5.765941 4.599792 3.767502 2.378329 9.926593 22 C 6.738196 5.838306 4.849366 1.340891 8.896656 23 C 8.455228 7.966733 6.810129 2.304266 7.769151 24 C 8.866280 8.018656 7.000688 1.337840 6.855097 25 C 10.289011 9.327623 8.364665 2.436104 5.384585 26 C 11.282700 10.492728 9.449573 3.714921 4.829027 27 C 12.602146 11.715374 10.717275 4.856175 3.506356 28 C 13.011002 11.899510 11.017666 5.056971 2.591668 29 C 12.166815 10.891982 10.109214 4.213706 3.508636 30 C 10.797480 9.570040 8.758124 2.829222 4.829664 31 C 14.415213 13.251279 12.399976 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005496 34 H 4.286139 4.216944 3.692371 5.764241 13.110410 35 H 6.717258 5.599467 6.054677 7.747332 14.287922 36 H 6.271729 4.752495 4.176397 2.555202 9.724540 37 H 9.171800 8.863931 7.655341 3.341183 7.707536 38 H 11.128212 10.552232 9.423955 4.074447 5.627805 39 H 13.398876 12.620353 11.574403 5.819621 3.488077 40 H 12.666474 11.238245 10.561219 4.852354 3.491368 41 H 10.204715 8.823979 8.117609 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780515 11.986912 43 H 3.977836 3.228980 2.076943 4.571164 11.834268 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317795 3.258819 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342753 3.971175 3.595251 2.565387 1.398191 17 C 4.842670 4.974046 4.736831 3.835185 2.397678 18 C 5.238679 5.729618 5.116703 4.363480 2.799918 19 C 5.069977 5.568486 4.443016 3.861285 2.425904 20 C 4.527617 4.649664 3.162678 2.587363 1.395528 21 C 5.669195 4.640265 2.495286 1.476731 2.422078 22 C 6.829697 5.517958 3.572512 2.566697 3.605724 23 C 8.815996 7.171988 5.630742 4.725180 5.827943 24 C 9.020056 7.602980 5.681666 4.787967 5.746607 25 C 10.384105 9.028334 7.001461 6.157608 7.021808 26 C 11.491313 9.995216 8.120750 7.290045 8.227423 27 C 12.757804 11.318314 9.356530 8.550090 9.423747 28 C 13.023185 11.758540 9.614964 8.834607 9.578699 29 C 12.064040 10.956016 8.696532 7.932780 8.571660 30 C 10.720470 9.585851 7.355247 6.559549 7.241484 31 C 14.397071 13.166609 10.987511 10.229283 10.932678 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490501 3.745133 3.834468 2.795864 2.181212 35 H 6.033491 6.691432 6.192932 5.447907 3.884714 36 H 5.947611 5.248009 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541974 5.670634 6.789901 38 H 11.463650 9.829909 8.164831 7.335741 8.364052 39 H 13.625111 12.102639 10.237503 9.437018 10.354059 40 H 12.455580 11.497414 9.149004 8.428141 8.946263 41 H 10.016363 9.044135 6.719602 5.949647 6.509200 42 H 3.742925 3.332167 1.087907 2.176580 2.831157 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797876 2.392626 1.382703 0.000000 20 C 2.396594 2.725986 2.373645 1.368187 0.000000 21 C 3.539082 4.669614 4.969099 4.261261 2.989595 22 C 4.476013 5.642009 6.061655 5.468432 4.279988 23 C 6.408851 7.594034 8.192712 7.764841 6.644477 24 C 6.519513 7.596140 7.962528 7.366981 6.288563 25 C 7.823650 8.809538 9.055684 8.400699 7.402339 26 C 8.937707 9.958471 10.299191 9.716174 8.710693 27 C 10.163316 11.120248 11.369737 10.743370 9.795624 28 C 10.406211 11.262418 11.340543 10.619155 9.752825 29 C 9.473531 10.266925 10.229620 9.434775 8.609192 30 C 8.149360 9.000990 9.031807 8.254250 7.358822 31 C 11.765618 12.573235 12.590041 11.849682 11.036632 32 H 4.998294 5.238409 5.487048 5.389349 5.084800 33 H 4.298373 5.445184 6.348256 6.238514 5.235420 34 H 1.083651 2.129062 3.398417 3.879995 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379841 36 H 3.941331 4.851464 4.839201 3.893137 2.683750 37 H 7.265064 8.455528 9.133459 8.777417 7.672716 38 H 8.977471 10.066388 10.546121 10.052852 9.004636 39 H 11.041136 12.021377 12.331887 11.749501 10.791321 40 H 9.894620 10.590929 10.412871 9.552588 8.817900 41 H 7.491155 8.275787 8.192088 7.338505 6.480725 42 H 4.065612 5.019725 5.101872 4.180161 2.924758 43 H 4.458497 5.693375 6.158409 5.493571 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789656 2.423052 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471140 5.547506 4.970244 3.755727 2.420902 30 C 5.105193 4.163579 3.795285 2.477413 1.401609 31 C 8.794655 7.743701 6.620965 5.693115 4.222593 32 H 6.597047 7.809204 9.853327 10.012246 11.356742 33 H 4.650645 5.280670 6.621983 7.226283 8.671584 34 H 3.871153 4.583451 6.218033 6.559859 7.927879 35 H 6.001875 7.050687 9.126738 8.863395 9.893397 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836128 3.486095 1.081721 2.238672 2.942567 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057717 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474656 3.774766 4.069524 2.667301 2.148976 42 H 2.696266 3.896513 6.103117 5.912488 7.107367 43 H 2.774750 3.498385 5.227470 5.401936 6.716467 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408790 1.384654 0.000000 31 C 3.715638 2.449686 1.429675 2.451555 3.715830 32 H 12.495587 13.745715 13.962550 12.959627 11.630334 33 H 9.524560 10.875763 11.432065 10.739863 9.370664 34 H 8.925866 10.206821 10.590840 9.772328 8.428685 35 H 11.131257 12.154776 12.072730 10.946679 9.804969 36 H 6.253652 7.325372 7.313210 6.220972 4.921853 37 H 2.885789 4.219178 5.267760 5.307467 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874885 40 H 3.876005 3.410568 2.158422 1.084528 2.147523 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313266 9.463166 9.570182 8.548662 7.261364 43 H 7.728353 8.978141 9.333058 8.520558 7.195137 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976944 5.218761 3.846256 0.000000 35 H 13.277868 6.134414 7.332256 4.261878 0.000000 36 H 8.630442 6.780961 5.428344 4.509914 5.819171 37 H 6.599377 10.693908 7.232792 6.964310 10.051223 38 H 4.576850 12.497805 9.255626 8.835332 11.406531 39 H 2.671842 14.632231 11.594156 11.015841 13.117203 40 H 2.674210 13.300920 11.368304 10.294094 11.072109 41 H 4.594477 10.880478 8.940855 7.885364 8.953271 42 H 10.893358 4.585138 3.830339 4.538538 6.140805 43 H 10.707472 5.131678 2.760711 4.516374 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536993 0.000000 38 H 6.609811 2.212512 0.000000 39 H 8.326940 4.660920 2.451281 0.000000 40 H 6.544378 6.333046 4.960387 4.305215 0.000000 41 H 4.111602 4.802830 4.302178 4.958979 2.478975 42 H 2.670456 7.078037 8.488090 10.397828 8.884576 43 H 3.317050 6.056967 7.692594 9.801947 9.050139 41 42 43 41 H 0.000000 42 H 6.518561 0.000000 43 H 6.678992 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5963675828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000061 -0.000035 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3465 1167. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000717 0.000000041 0.000000101 2 9 -0.000001489 -0.000001355 0.000000697 3 9 -0.000001285 -0.000000132 -0.000000665 4 8 -0.000000119 -0.000000117 0.000000164 5 1 -0.000000055 -0.000000375 0.000000392 6 7 -0.000001157 -0.000000019 -0.000000573 7 7 -0.000001406 0.000000003 -0.000000815 8 7 -0.000000868 0.000000201 -0.000000595 9 7 0.000000417 0.000000291 0.000000107 10 7 0.000002112 0.000000666 0.000000372 11 6 -0.000001383 0.000000031 -0.000000801 12 6 -0.000000668 0.000000128 -0.000000568 13 6 -0.000000517 0.000000279 -0.000000668 14 6 -0.000000366 -0.000000012 -0.000000340 15 6 -0.000001144 -0.000000080 -0.000000297 16 6 -0.000000825 -0.000000663 0.000000502 17 6 -0.000001336 -0.000001164 0.000000431 18 6 -0.000001639 -0.000000740 0.000000288 19 6 -0.000001537 -0.000001263 -0.000000001 20 6 -0.000001366 -0.000000443 -0.000000264 21 6 -0.000000111 0.000000047 -0.000000271 22 6 0.000000353 0.000000079 0.000000083 23 6 0.000001224 0.000000228 0.000000583 24 6 0.000000917 0.000000198 0.000000257 25 6 0.000001199 0.000000348 0.000000315 26 6 0.000001726 0.000000435 0.000000465 27 6 0.000001994 0.000000330 0.000000446 28 6 0.000001679 0.000000529 0.000000320 29 6 0.000001188 0.000000517 -0.000000008 30 6 0.000000929 0.000000358 0.000000118 31 6 0.000001819 0.000000708 0.000000655 32 1 -0.000001845 -0.000000101 -0.000000919 33 1 -0.000000321 0.000000183 -0.000000393 34 1 -0.000000697 -0.000000724 0.000000417 35 1 -0.000002037 -0.000001337 0.000000342 36 1 -0.000000407 0.000000087 -0.000000295 37 1 0.000001554 0.000000250 0.000000590 38 1 0.000001968 0.000000453 0.000000577 39 1 0.000002348 0.000000596 0.000000673 40 1 0.000000921 0.000000458 0.000000074 41 1 0.000000522 0.000000265 -0.000000002 42 1 -0.000000796 0.000000318 -0.000000811 43 1 -0.000000211 0.000000498 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000064 Search for a local minimum. Step number 126 out of a maximum of 236 All quantities 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= 8.64D-12 DEPred=-1.56D-11 R=-5.55D-01 Trust test=-5.55D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.63843354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04928 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 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D82 -3.07878 0.00000 0.00000 0.00006 0.00006 -3.07872 D83 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.288556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199657 5.353761 7.722901 2 9 0 -0.353508 7.414135 1.484357 3 9 0 2.963317 10.151450 4.811900 4 8 0 2.740254 5.924220 5.048014 5 1 0 1.794809 5.733466 4.986839 6 7 0 5.151501 6.093394 1.618931 7 7 0 4.904635 8.153367 2.518827 8 7 0 4.749086 7.200245 3.462773 9 7 0 1.888307 7.724066 8.746886 10 7 0 -0.113403 9.155263 15.937394 11 6 0 5.144345 7.439314 1.434998 12 6 0 4.894506 5.982176 2.908590 13 6 0 4.423715 7.547755 4.821991 14 6 0 2.926499 7.315733 5.137598 15 6 0 2.019884 8.094276 4.129280 16 6 0 1.196835 7.390931 3.244501 17 6 0 0.432065 8.102568 2.332722 18 6 0 0.409459 9.498758 2.319997 19 6 0 1.253636 10.187277 3.171567 20 6 0 2.052436 9.486103 4.033083 21 6 0 2.575578 7.839579 6.472954 22 6 0 2.212794 7.118833 7.595196 23 6 0 1.762074 5.501672 9.342431 24 6 0 1.641627 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067518 26 6 0 1.062551 6.428583 12.129265 27 6 0 0.707235 6.896656 13.384007 28 6 0 0.552444 8.273063 13.593229 29 6 0 0.757154 9.172973 12.538520 30 6 0 1.111705 8.694494 11.288474 31 6 0 0.185253 8.759832 14.886364 32 1 0 5.327088 7.908248 0.477497 33 1 0 4.806002 5.068091 3.477528 34 1 0 1.175383 6.308216 3.204893 35 1 0 -0.315123 9.996497 1.675650 36 1 0 2.591963 8.917316 6.599776 37 1 0 1.604515 4.619036 9.947616 38 1 0 1.182176 5.359796 11.989216 39 1 0 0.550353 6.202920 14.202523 40 1 0 0.636954 10.238027 12.704092 41 1 0 1.271533 9.382206 10.465744 42 1 0 4.678251 8.595875 4.964106 43 1 0 5.011931 6.930211 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048632 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439290 4.573249 0.966435 0.000000 6 N 6.820475 5.662826 5.608121 4.195395 4.768621 7 N 6.499006 5.409682 3.608217 4.006298 4.649519 8 N 5.296959 5.476892 3.703879 2.859481 3.633452 9 N 2.600736 7.606978 4.746784 4.200823 4.255489 10 N 9.342354 14.559515 11.585993 11.711602 11.630332 11 C 7.249719 5.498133 4.849333 4.596634 5.171546 12 C 5.552900 5.623220 4.973422 3.036658 3.740201 13 C 4.263252 5.829195 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363895 2.464174 2.521803 16 C 5.021133 2.345679 3.632859 2.790348 2.478004 17 C 6.303519 1.345655 4.092857 4.176811 3.809732 18 C 7.041106 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622142 2.369595 4.889248 4.839888 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807664 5.800573 2.873010 2.392943 2.693297 22 C 1.769734 6.634415 4.184112 2.862421 2.982864 23 C 1.684113 8.359577 6.602207 4.424636 4.361878 24 C 2.559647 8.498683 6.067835 4.892953 4.870499 25 C 3.989777 9.719760 7.073192 6.352114 6.306129 26 C 4.675927 10.783812 8.427128 7.294737 7.213434 27 C 6.054418 11.958036 9.442702 8.635252 8.546827 28 C 6.759910 12.173055 9.297978 9.128213 9.058861 29 C 6.313271 11.248183 8.094766 8.402070 8.362704 30 C 5.005741 9.995343 6.891821 7.019254 6.996064 31 C 8.183786 13.480169 10.542726 10.552813 10.476170 32 H 8.294703 5.790258 5.422768 5.614063 6.127058 33 H 4.989772 6.008095 5.569253 2.732525 3.433370 34 H 4.729959 2.553587 4.533170 2.448136 1.972146 35 H 8.027974 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374697 3.657037 37 H 2.417308 9.125415 7.670042 5.196106 5.087974 38 H 4.385972 10.813450 8.811713 7.136279 7.039050 39 H 6.739939 12.807644 10.468863 9.416919 9.311169 40 H 7.149151 11.611970 8.228376 9.035947 9.010421 41 H 4.961147 9.336990 5.951456 6.592922 6.603448 42 H 4.926020 6.230872 2.320340 3.301608 4.063022 43 H 3.913065 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933343 6.031607 0.000000 10 N 15.559970 14.361144 13.530782 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429529 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304366 2.948231 4.634292 12.046086 16 C 4.468273 3.854308 3.564055 5.555660 12.881737 17 C 5.178741 4.476729 4.552788 6.588278 13.656238 18 C 5.880048 4.696405 5.041970 6.829452 13.631760 19 C 5.862074 4.229970 4.607095 6.128164 12.880225 20 C 5.190646 3.493450 3.580826 5.035043 12.104254 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966727 6.810122 2.304266 7.769149 24 C 8.866277 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282685 10.492711 9.449554 3.714920 4.829027 27 C 12.602133 11.715358 10.717257 4.856174 3.506357 28 C 13.010999 11.899507 11.017661 5.056972 2.591668 29 C 12.166821 10.891990 10.109221 4.213708 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415211 13.251276 12.399972 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582802 14.005491 34 H 4.286134 4.216941 3.692367 5.764250 13.110425 35 H 6.717247 5.599460 6.054672 7.747350 14.287957 36 H 6.271730 4.752495 4.176398 2.555203 9.724543 37 H 9.171797 8.863927 7.655335 3.341183 7.707532 38 H 11.128186 10.552204 9.423923 4.074444 5.627807 39 H 13.398856 12.620331 11.574378 5.819620 3.488078 40 H 12.666488 11.238262 10.561236 4.852357 3.491369 41 H 10.204732 8.824000 8.117631 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986906 43 H 3.977835 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971171 3.595250 2.565387 1.398191 17 C 4.842665 4.974040 4.736829 3.835185 2.397678 18 C 5.238672 5.729611 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630734 4.725180 5.827951 24 C 9.020052 7.602975 5.681658 4.787967 5.746615 25 C 10.384102 9.028330 7.001453 6.157608 7.021817 26 C 11.491299 9.995199 8.120727 7.290043 8.227441 27 C 12.757791 11.318298 9.356509 8.550088 9.423764 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956023 8.696541 7.932783 8.571663 30 C 10.720478 9.585860 7.355258 6.559552 7.241485 31 C 14.397069 13.166606 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367531 4.164737 34 H 4.490498 3.745127 3.834465 2.795863 2.181212 35 H 6.033481 6.691424 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541966 5.670634 6.789910 38 H 11.463625 9.829879 8.164794 7.335736 8.364074 39 H 13.625091 12.102616 10.237474 9.437016 10.354080 40 H 12.455595 11.497429 9.149024 8.428146 8.946260 41 H 10.016381 9.044154 6.719629 5.949652 6.509192 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476020 5.642018 6.061665 5.468439 4.279993 23 C 6.408865 7.594051 8.192731 7.764854 6.644485 24 C 6.519526 7.596157 7.962547 7.366995 6.288572 25 C 7.823665 8.809558 9.055707 8.400716 7.402350 26 C 8.937738 9.958514 10.299234 9.716205 8.710710 27 C 10.163346 11.120290 11.369781 10.743401 9.795641 28 C 10.406227 11.262441 11.340569 10.619176 9.752837 29 C 9.473531 10.266926 10.229626 9.434782 8.609197 30 C 8.149357 9.000988 9.031808 8.254254 7.358826 31 C 11.765635 12.573259 12.590069 11.849704 11.036646 32 H 4.998292 5.238404 5.487040 5.389341 5.084797 33 H 4.298369 5.445178 6.348250 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265078 8.455546 9.133478 8.777429 7.672724 38 H 8.977514 10.066447 10.546179 10.052891 9.004656 39 H 11.041175 12.021432 12.331943 11.749540 10.791342 40 H 9.894609 10.590916 10.412862 9.552586 8.817902 41 H 7.491136 8.275762 8.192066 7.338493 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356739 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001881 7.050698 9.126759 8.863417 9.893424 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912479 7.107358 43 H 2.774749 3.498378 5.227456 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495574 13.745703 13.962547 12.959634 11.630342 33 H 9.524542 10.875746 11.432060 10.739870 9.370672 34 H 8.925896 10.206850 10.590854 9.772326 8.428681 35 H 11.131310 12.154829 12.072762 10.946686 9.804970 36 H 6.253650 7.325371 7.313213 6.220978 4.921859 37 H 2.885788 4.219176 5.267756 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313238 9.463141 9.570175 8.548672 7.261377 43 H 7.728316 8.978109 9.333047 8.520569 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976959 5.218759 3.846250 0.000000 35 H 13.277902 6.134404 7.332249 4.261879 0.000000 36 H 8.630446 6.780961 5.428345 4.509915 5.819175 37 H 6.599373 10.693906 7.232787 6.964324 10.051245 38 H 4.576851 12.497783 9.255595 8.835377 11.406601 39 H 2.671842 14.632213 11.594131 11.015880 13.117272 40 H 2.674210 13.300935 11.368319 10.294081 11.072097 41 H 4.594478 10.880495 8.940874 7.885342 8.953245 42 H 10.893352 4.585137 3.830339 4.538536 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544388 6.333040 4.960388 4.305216 0.000000 41 H 4.111614 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078028 8.488046 10.397794 8.884601 43 H 3.317052 6.056954 7.692537 9.801902 9.050165 41 42 43 41 H 0.000000 42 H 6.518594 0.000000 43 H 6.679029 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960895438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000054 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2656 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3077 2930. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000848 0.000000161 0.000000371 2 9 -0.000001453 -0.000001378 0.000000701 3 9 -0.000001181 -0.000000099 -0.000000539 4 8 -0.000000102 -0.000000092 -0.000000004 5 1 -0.000000080 -0.000000352 0.000000332 6 7 -0.000001027 -0.000000015 -0.000000672 7 7 -0.000001305 0.000000058 -0.000000798 8 7 -0.000000837 0.000000163 -0.000000763 9 7 0.000000518 0.000000220 0.000000017 10 7 0.000002095 0.000000677 0.000000406 11 6 -0.000001540 0.000000002 -0.000000781 12 6 -0.000000738 0.000000156 -0.000000453 13 6 -0.000000624 0.000000263 -0.000000597 14 6 -0.000000434 -0.000000033 -0.000000171 15 6 -0.000000844 -0.000000516 0.000000040 16 6 -0.000000943 -0.000000761 0.000000274 17 6 -0.000001362 -0.000000982 0.000000415 18 6 -0.000001722 -0.000001033 0.000000251 19 6 -0.000001721 -0.000000807 -0.000000150 20 6 -0.000001236 -0.000000352 -0.000000240 21 6 -0.000000185 0.000000060 -0.000000168 22 6 0.000000239 0.000000079 0.000000054 23 6 0.000001130 0.000000218 0.000000320 24 6 0.000000970 0.000000234 0.000000322 25 6 0.000001207 0.000000382 0.000000284 26 6 0.000001717 0.000000457 0.000000433 27 6 0.000001921 0.000000591 0.000000525 28 6 0.000001684 0.000000481 0.000000300 29 6 0.000001153 0.000000423 0.000000230 30 6 0.000000949 0.000000295 0.000000124 31 6 0.000001917 0.000000606 0.000000373 32 1 -0.000001847 -0.000000113 -0.000000917 33 1 -0.000000328 0.000000170 -0.000000374 34 1 -0.000000721 -0.000000756 0.000000461 35 1 -0.000002029 -0.000001349 0.000000362 36 1 -0.000000417 0.000000072 -0.000000279 37 1 0.000001564 0.000000267 0.000000557 38 1 0.000001930 0.000000453 0.000000582 39 1 0.000002342 0.000000611 0.000000628 40 1 0.000000951 0.000000410 0.000000061 41 1 0.000000545 0.000000278 0.000000002 42 1 -0.000000772 0.000000348 -0.000000839 43 1 -0.000000228 0.000000506 -0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000829 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 0.000000025 Search for a local minimum. Step number 127 out of a maximum of 236 All quantities 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= -1.55D-11 DEPred=-1.29D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-9.42044869D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01185 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06227 -0.00000 0.00000 -0.00004 -0.00004 0.06223 D82 -3.07872 -0.00000 0.00000 -0.00004 -0.00004 -3.07876 D83 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-5.447529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199675 5.353761 7.722903 2 9 0 -0.353519 7.414117 1.484375 3 9 0 2.963311 10.151450 4.811897 4 8 0 2.740271 5.924219 5.048015 5 1 0 1.794826 5.733460 4.986841 6 7 0 5.151504 6.093403 1.618925 7 7 0 4.904628 8.153376 2.518819 8 7 0 4.749089 7.200255 3.462768 9 7 0 1.888314 7.724065 8.746886 10 7 0 -0.113415 9.155269 15.937387 11 6 0 5.144338 7.439322 1.434990 12 6 0 4.894515 5.982185 2.908586 13 6 0 4.423721 7.547764 4.821986 14 6 0 2.926507 7.315734 5.137599 15 6 0 2.019884 8.094271 4.129284 16 6 0 1.196833 7.390921 3.244510 17 6 0 0.432054 8.102555 2.332735 18 6 0 0.409441 9.498744 2.320011 19 6 0 1.253619 10.187268 3.171576 20 6 0 2.052428 9.486099 4.033086 21 6 0 2.575587 7.839579 6.472954 22 6 0 2.212805 7.118831 7.595198 23 6 0 1.762085 5.501671 9.342432 24 6 0 1.641633 6.846400 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062505 6.428581 12.129252 27 6 0 0.707185 6.896656 13.383993 28 6 0 0.552438 8.273066 13.593224 29 6 0 0.757195 9.172978 12.538527 30 6 0 1.111749 8.694497 11.288481 31 6 0 0.185243 8.759837 14.886357 32 1 0 5.327075 7.908255 0.477488 33 1 0 4.806019 5.068101 3.477526 34 1 0 1.175386 6.308206 3.204903 35 1 0 -0.315149 9.996479 1.675669 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604530 4.619034 9.947618 38 1 0 1.182091 5.359791 11.989196 39 1 0 0.550265 6.202917 14.202500 40 1 0 0.637030 10.238034 12.704106 41 1 0 1.271613 9.382211 10.465761 42 1 0 4.678252 8.595886 4.964099 43 1 0 5.011943 6.930224 5.505238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048625 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791794 4.439286 4.573248 0.966435 0.000000 6 N 6.820478 5.662833 5.608120 4.195393 4.768616 7 N 6.499008 5.409685 3.608216 4.006296 4.649515 8 N 5.296962 5.476896 3.703878 2.859480 3.633449 9 N 2.600736 7.606967 4.746784 4.200824 4.255489 10 N 9.342355 14.559492 11.585989 11.711603 11.630332 11 C 7.249721 5.498137 4.849332 4.596631 5.171541 12 C 5.552903 5.623226 4.973421 3.036657 3.740198 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363895 2.464173 2.521802 16 C 5.021127 2.345679 3.632859 2.790348 2.478001 17 C 6.303512 1.345655 4.092857 4.176811 3.809729 18 C 7.041099 2.371933 3.627365 5.064780 4.817534 19 C 6.706146 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693299 22 C 1.769733 6.634408 4.184113 2.862422 2.982865 23 C 1.684113 8.359563 6.602207 4.424638 4.361878 24 C 2.559647 8.498669 6.067835 4.892954 4.870499 25 C 3.989777 9.719743 7.073191 6.352115 6.306129 26 C 4.675928 10.783775 8.427129 7.294738 7.213427 27 C 6.054419 11.958000 9.442702 8.635254 8.546821 28 C 6.759911 12.173035 9.297975 9.128214 9.058861 29 C 6.313272 11.248180 8.094761 8.402071 8.362710 30 C 5.005742 9.995344 6.891816 7.019256 6.996071 31 C 8.183787 13.480147 10.542722 10.552814 10.476170 32 H 8.294704 5.790263 5.422768 5.614060 6.127053 33 H 4.989775 6.008101 5.569252 2.732524 3.433368 34 H 4.729954 2.553587 4.533170 2.448136 1.972141 35 H 8.027965 2.589722 4.539631 6.106685 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657039 37 H 2.417307 9.125400 7.670042 5.196107 5.087973 38 H 4.385974 10.813400 8.811717 7.136281 7.039038 39 H 6.739940 12.807597 10.468864 9.416921 9.311160 40 H 7.149152 11.611979 8.228368 9.035948 9.010431 41 H 4.961147 9.337009 5.951449 6.592923 6.603461 42 H 4.926025 6.230873 2.320338 3.301608 4.063021 43 H 3.913071 6.722327 3.879937 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361146 13.530786 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387124 2.477942 3.777768 11.369276 15 C 4.484688 3.304367 2.948232 4.634286 12.046077 16 C 4.468277 3.854310 3.564058 5.555652 12.881723 17 C 5.178747 4.476732 4.552791 6.588268 13.656218 18 C 5.880054 4.696408 5.041973 6.829442 13.631738 19 C 5.862079 4.229973 4.607098 6.128156 12.880207 20 C 5.190648 3.493451 3.580827 5.035038 12.104243 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738196 5.838306 4.849365 1.340891 8.896657 23 C 8.455228 7.966731 6.810127 2.304266 7.769151 24 C 8.866280 8.018655 7.000687 1.337840 6.855097 25 C 10.289011 9.327622 8.364664 2.436104 5.384585 26 C 11.282696 10.492724 9.449568 3.714921 4.829027 27 C 12.602143 11.715369 10.717270 4.856175 3.506357 28 C 13.011002 11.899510 11.017665 5.056971 2.591668 29 C 12.166817 10.891985 10.109217 4.213706 3.508636 30 C 10.797483 9.570043 8.758128 2.829222 4.829665 31 C 14.415213 13.251279 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286139 4.216943 3.692370 5.764243 13.110413 35 H 6.717256 5.599465 6.054676 7.747337 14.287930 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171800 8.863930 7.655340 3.341183 7.707535 38 H 11.128205 10.552224 9.423946 4.074447 5.627806 39 H 13.398871 12.620347 11.574396 5.819621 3.488078 40 H 12.666479 11.238250 10.561225 4.852355 3.491369 41 H 10.204720 8.823985 8.117616 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780513 11.986911 43 H 3.977835 3.228980 2.076943 4.571162 11.834266 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317795 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342753 3.971175 3.595251 2.565387 1.398191 17 C 4.842669 4.974045 4.736830 3.835185 2.397678 18 C 5.238677 5.729616 5.116702 4.363480 2.799918 19 C 5.069974 5.568484 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815995 7.171987 5.630740 4.725180 5.827946 24 C 9.020055 7.602979 5.681664 4.787967 5.746609 25 C 10.384105 9.028334 7.001459 6.157608 7.021810 26 C 11.491310 9.995212 8.120744 7.290045 8.227429 27 C 12.757801 11.318310 9.356524 8.550090 9.423752 28 C 13.023184 11.758540 9.614963 8.834607 9.578702 29 C 12.064042 10.956019 8.696536 7.932780 8.571660 30 C 10.720472 9.585855 7.355251 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932681 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164739 34 H 4.490501 3.745132 3.834467 2.795863 2.181212 35 H 6.033488 6.691431 6.192932 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541972 5.670635 6.789904 38 H 11.463643 9.829901 8.164820 7.335740 8.364060 39 H 13.625105 12.102633 10.237495 9.437018 10.354066 40 H 12.455585 11.497419 9.149011 8.428142 8.946260 41 H 10.016368 9.044141 6.719611 5.949648 6.509196 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969100 4.261261 2.989595 22 C 4.476015 5.642012 6.061658 5.468434 4.279990 23 C 6.408855 7.594039 8.192718 7.764845 6.644480 24 C 6.519517 7.596145 7.962534 7.366985 6.288566 25 C 7.823654 8.809543 9.055690 8.400704 7.402343 26 C 8.937716 9.958484 10.299204 9.716183 8.710698 27 C 10.163324 11.120260 11.369750 10.743379 9.795629 28 C 10.406214 11.262423 11.340549 10.619161 9.752828 29 C 9.473529 10.266923 10.229619 9.434776 8.609192 30 C 8.149357 9.000987 9.031805 8.254250 7.358823 31 C 11.765621 12.573240 12.590048 11.849688 11.036636 32 H 4.998294 5.238408 5.487046 5.389346 5.084799 33 H 4.298373 5.445184 6.348255 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941331 4.851464 4.839202 3.893137 2.683750 37 H 7.265069 8.455534 9.133465 8.777421 7.672719 38 H 8.977485 10.066407 10.546139 10.052864 9.004642 39 H 11.041147 12.021394 12.331903 11.749512 10.791327 40 H 9.894614 10.590922 10.412866 9.552586 8.817899 41 H 7.491147 8.275777 8.192079 7.338499 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019096 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809203 9.853326 10.012245 11.356742 33 H 4.650646 5.280670 6.621982 7.226282 8.671583 34 H 3.871153 4.583453 6.218037 6.559862 7.927882 35 H 6.001877 7.050690 9.126744 8.863401 9.893404 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916057 4.624014 3.405215 41 H 4.474658 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103114 5.912486 7.107365 43 H 2.774749 3.498383 5.227466 5.401933 6.716464 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495583 13.745712 13.962549 12.959629 11.630336 33 H 9.524556 10.875759 11.432064 10.739866 9.370667 34 H 8.925875 10.206829 10.590843 9.772325 8.428682 35 H 11.131273 12.154790 12.072737 10.946678 9.804966 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885790 4.219178 5.267760 5.307466 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313258 9.463159 9.570181 8.548665 7.261369 43 H 7.728342 8.978132 9.333056 8.520562 7.195143 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976947 5.218761 3.846256 0.000000 35 H 13.277875 6.134411 7.332255 4.261878 0.000000 36 H 8.630443 6.780961 5.428345 4.509914 5.819172 37 H 6.599377 10.693908 7.232792 6.964314 10.051230 38 H 4.576851 12.497799 9.255618 8.835346 11.406553 39 H 2.671842 14.632226 11.594150 11.015852 13.117223 40 H 2.674210 13.300924 11.368310 10.294087 11.072101 41 H 4.594478 10.880483 8.940861 7.885355 8.953259 42 H 10.893357 4.585138 3.830338 4.538537 6.140805 43 H 10.707470 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544381 6.333044 4.960388 4.305216 0.000000 41 H 4.111605 4.802829 4.302178 4.958979 2.478975 42 H 2.670457 7.078035 8.488076 10.397818 8.884584 43 H 3.317051 6.056963 7.692577 9.801934 9.050148 41 42 43 41 H 0.000000 42 H 6.518572 0.000000 43 H 6.679004 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962492042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000037 -0.000021 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 365 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2451 2226. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000721 0.000000119 0.000000246 2 9 -0.000001440 -0.000001351 0.000000736 3 9 -0.000001179 -0.000000057 -0.000000550 4 8 -0.000000117 -0.000000127 0.000000119 5 1 -0.000000051 -0.000000351 0.000000372 6 7 -0.000001125 0.000000015 -0.000000598 7 7 -0.000001376 0.000000073 -0.000000839 8 7 -0.000000864 0.000000173 -0.000000621 9 7 0.000000443 0.000000167 0.000000074 10 7 0.000002099 0.000000679 0.000000414 11 6 -0.000001416 -0.000000023 -0.000000816 12 6 -0.000000688 0.000000098 -0.000000557 13 6 -0.000000512 0.000000266 -0.000000620 14 6 -0.000000413 -0.000000106 -0.000000160 15 6 -0.000000886 -0.000000379 -0.000000048 16 6 -0.000001004 -0.000000764 0.000000253 17 6 -0.000001396 -0.000001071 0.000000401 18 6 -0.000001733 -0.000001059 0.000000213 19 6 -0.000001646 -0.000000730 -0.000000100 20 6 -0.000001311 -0.000000415 -0.000000259 21 6 -0.000000184 0.000000029 -0.000000084 22 6 0.000000356 0.000000111 0.000000022 23 6 0.000001212 0.000000240 0.000000439 24 6 0.000000953 0.000000279 0.000000184 25 6 0.000001206 0.000000330 0.000000297 26 6 0.000001724 0.000000435 0.000000483 27 6 0.000001968 0.000000489 0.000000486 28 6 0.000001667 0.000000535 0.000000354 29 6 0.000001159 0.000000441 0.000000132 30 6 0.000000916 0.000000379 0.000000151 31 6 0.000001899 0.000000613 0.000000395 32 1 -0.000001849 -0.000000103 -0.000000909 33 1 -0.000000323 0.000000185 -0.000000388 34 1 -0.000000697 -0.000000748 0.000000441 35 1 -0.000002024 -0.000001325 0.000000346 36 1 -0.000000409 0.000000054 -0.000000316 37 1 0.000001567 0.000000285 0.000000567 38 1 0.000001955 0.000000460 0.000000572 39 1 0.000002349 0.000000604 0.000000637 40 1 0.000000938 0.000000419 0.000000056 41 1 0.000000532 0.000000262 -0.000000000 42 1 -0.000000790 0.000000355 -0.000000824 43 1 -0.000000232 0.000000513 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000019 Search for a local minimum. Step number 128 out of a maximum of 236 All quantities 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= -1.82D-11 DEPred=-5.45D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.33699093D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01185 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 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D82 -3.07876 0.00000 0.00000 0.00003 0.00003 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-3.418605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199661 5.353762 7.722901 2 9 0 -0.353510 7.414131 1.484360 3 9 0 2.963316 10.151451 4.811899 4 8 0 2.740258 5.924220 5.048014 5 1 0 1.794812 5.733465 4.986839 6 7 0 5.151501 6.093396 1.618930 7 7 0 4.904634 8.153369 2.518826 8 7 0 4.749086 7.200247 3.462772 9 7 0 1.888308 7.724066 8.746886 10 7 0 -0.113405 9.155264 15.937393 11 6 0 5.144344 7.439315 1.434997 12 6 0 4.894508 5.982177 2.908589 13 6 0 4.423716 7.547757 4.821990 14 6 0 2.926500 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129280 16 6 0 1.196835 7.390929 3.244503 17 6 0 0.432063 8.102565 2.332724 18 6 0 0.409455 9.498755 2.320000 19 6 0 1.253633 10.187275 3.171569 20 6 0 2.052434 9.486102 4.033083 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212796 7.118832 7.595197 23 6 0 1.762076 5.501672 9.342431 24 6 0 1.641628 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067518 26 6 0 1.062542 6.428583 12.129262 27 6 0 0.707225 6.896656 13.384004 28 6 0 0.552442 8.273063 13.593228 29 6 0 0.757162 9.172974 12.538522 30 6 0 1.111714 8.694495 11.288475 31 6 0 0.185251 8.759833 14.886363 32 1 0 5.327086 7.908249 0.477495 33 1 0 4.806005 5.068093 3.477528 34 1 0 1.175384 6.308214 3.204895 35 1 0 -0.315128 9.996493 1.675653 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604518 4.619035 9.947617 38 1 0 1.182159 5.359795 11.989212 39 1 0 0.550336 6.202919 14.202518 40 1 0 0.636970 10.238028 12.704095 41 1 0 1.271549 9.382207 10.465748 42 1 0 4.678251 8.595878 4.964105 43 1 0 5.011934 6.930214 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662826 5.608121 4.195395 4.768619 7 N 6.499006 5.409682 3.608218 4.006298 4.649518 8 N 5.296959 5.476892 3.703879 2.859481 3.633451 9 N 2.600736 7.606977 4.746784 4.200823 4.255489 10 N 9.342354 14.559511 11.585992 11.711602 11.630332 11 C 7.249719 5.498133 4.849334 4.596633 5.171545 12 C 5.552900 5.623220 4.973422 3.036658 3.740200 13 C 4.263252 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464174 2.521803 16 C 5.021132 2.345679 3.632860 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634414 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424636 4.361878 24 C 2.559647 8.498681 6.067835 4.892953 4.870500 25 C 3.989777 9.719757 7.073191 6.352114 6.306129 26 C 4.675927 10.783805 8.427128 7.294737 7.213433 27 C 6.054418 11.958029 9.442702 8.635253 8.546826 28 C 6.759910 12.173052 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362706 30 C 5.005742 9.995343 6.891820 7.019255 6.996066 31 C 8.183786 13.480165 10.542725 10.552813 10.476171 32 H 8.294703 5.790258 5.422769 5.614062 6.127057 33 H 4.989772 6.008095 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972145 35 H 8.027972 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125412 7.670042 5.196106 5.087974 38 H 4.385973 10.813440 8.811714 7.136279 7.039048 39 H 6.739939 12.807635 10.468863 9.416920 9.311168 40 H 7.149151 11.611973 8.228374 9.035947 9.010424 41 H 4.961147 9.336995 5.951455 6.592922 6.603451 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429529 1.440174 4.675915 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634291 12.046084 16 C 4.468273 3.854308 3.564055 5.555658 12.881734 17 C 5.178742 4.476729 4.552788 6.588277 13.656234 18 C 5.880049 4.696405 5.041970 6.829450 13.631756 19 C 5.862075 4.229971 4.607096 6.128162 12.880222 20 C 5.190647 3.493450 3.580827 5.035042 12.104252 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838304 4.849364 1.340891 8.896657 23 C 8.455225 7.966728 6.810123 2.304266 7.769149 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282687 10.492714 9.449557 3.714920 4.829027 27 C 12.602135 11.715361 10.717260 4.856175 3.506357 28 C 13.011000 11.899507 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109221 4.213707 3.508636 30 C 10.797487 9.570048 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399972 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110423 35 H 6.717248 5.599461 6.054672 7.747348 14.287953 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707532 38 H 11.128190 10.552208 9.423928 4.074445 5.627806 39 H 13.398859 12.620334 11.574382 5.819620 3.488078 40 H 12.666486 11.238260 10.561234 4.852356 3.491369 41 H 10.204730 8.823997 8.117628 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986907 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971171 3.595250 2.565387 1.398191 17 C 4.842665 4.974040 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069970 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605729 23 C 8.815992 7.171983 5.630735 4.725180 5.827950 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384102 9.028330 7.001455 6.157608 7.021816 26 C 11.491301 9.995201 8.120731 7.290044 8.227438 27 C 12.757793 11.318301 9.356512 8.550089 9.423761 28 C 13.023182 11.758537 9.614959 8.834608 9.578708 29 C 12.064046 10.956022 8.696540 7.932782 8.571663 30 C 10.720477 9.585859 7.355256 6.559552 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932688 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745127 3.834465 2.795863 2.181212 35 H 6.033482 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541967 5.670634 6.789908 38 H 11.463628 9.829883 8.164799 7.335736 8.364071 39 H 13.625094 12.102619 10.237479 9.437016 10.354077 40 H 12.455593 11.497427 9.149021 8.428145 8.946261 41 H 10.016379 9.044152 6.719626 5.949652 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989596 22 C 4.476020 5.642017 6.061664 5.468438 4.279992 23 C 6.408863 7.594049 8.192728 7.764852 6.644484 24 C 6.519525 7.596155 7.962544 7.366993 6.288570 25 C 7.823663 8.809555 9.055704 8.400714 7.402348 26 C 8.937734 9.958508 10.299228 9.716200 8.710707 27 C 10.163342 11.120285 11.369775 10.743397 9.795639 28 C 10.406225 11.262438 11.340566 10.619174 9.752835 29 C 9.473531 10.266926 10.229625 9.434781 8.609196 30 C 8.149358 9.000988 9.031808 8.254254 7.358825 31 C 11.765632 12.573256 12.590065 11.849701 11.036644 32 H 4.998292 5.238404 5.487041 5.389342 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265076 8.455544 9.133475 8.777428 7.672723 38 H 8.977509 10.066439 10.546171 10.052885 9.004653 39 H 11.041170 12.021425 12.331935 11.749534 10.791339 40 H 9.894611 10.590918 10.412864 9.552587 8.817901 41 H 7.491139 8.275766 8.192069 7.338495 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050697 9.126756 8.863414 9.893420 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942565 38 H 6.206453 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103108 5.912480 7.107359 43 H 2.774749 3.498379 5.227458 5.401925 6.716456 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495576 13.745705 13.962548 12.959633 11.630341 33 H 9.524544 10.875749 11.432060 10.739869 9.370671 34 H 8.925892 10.206846 10.590852 9.772326 8.428681 35 H 11.131303 12.154821 12.072758 10.946685 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313243 9.463145 9.570176 8.548671 7.261376 43 H 7.728322 8.978114 9.333049 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976957 5.218759 3.846250 0.000000 35 H 13.277897 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819175 37 H 6.599374 10.693906 7.232788 6.964322 10.051242 38 H 4.576851 12.497786 9.255599 8.835371 11.406592 39 H 2.671842 14.632216 11.594135 11.015874 13.117263 40 H 2.674210 13.300933 11.368317 10.294083 11.072099 41 H 4.594478 10.880493 8.940871 7.885345 8.953249 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760712 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544387 6.333041 4.960388 4.305216 0.000000 41 H 4.111613 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488052 10.397799 8.884598 43 H 3.317052 6.056955 7.692545 9.801908 9.050161 41 42 43 41 H 0.000000 42 H 6.518590 0.000000 43 H 6.679024 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961301201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000030 0.000017 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2656 619. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3204 1143. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 0.000000129 0.000000340 2 9 -0.000001450 -0.000001369 0.000000705 3 9 -0.000001197 -0.000000099 -0.000000562 4 8 -0.000000086 -0.000000094 0.000000035 5 1 -0.000000099 -0.000000360 0.000000342 6 7 -0.000001058 0.000000015 -0.000000631 7 7 -0.000001320 0.000000078 -0.000000829 8 7 -0.000000843 0.000000150 -0.000000686 9 7 0.000000496 0.000000194 0.000000042 10 7 0.000002098 0.000000676 0.000000402 11 6 -0.000001510 -0.000000029 -0.000000788 12 6 -0.000000717 0.000000134 -0.000000514 13 6 -0.000000607 0.000000271 -0.000000607 14 6 -0.000000423 -0.000000023 -0.000000185 15 6 -0.000000869 -0.000000484 0.000000009 16 6 -0.000000940 -0.000000729 0.000000302 17 6 -0.000001373 -0.000001013 0.000000413 18 6 -0.000001723 -0.000001061 0.000000233 19 6 -0.000001699 -0.000000757 -0.000000129 20 6 -0.000001249 -0.000000409 -0.000000241 21 6 -0.000000185 0.000000047 -0.000000187 22 6 0.000000258 0.000000090 0.000000088 23 6 0.000001158 0.000000223 0.000000359 24 6 0.000000965 0.000000256 0.000000279 25 6 0.000001211 0.000000370 0.000000273 26 6 0.000001716 0.000000450 0.000000448 27 6 0.000001935 0.000000564 0.000000509 28 6 0.000001675 0.000000502 0.000000336 29 6 0.000001159 0.000000419 0.000000199 30 6 0.000000946 0.000000315 0.000000122 31 6 0.000001907 0.000000611 0.000000391 32 1 -0.000001846 -0.000000107 -0.000000915 33 1 -0.000000326 0.000000172 -0.000000374 34 1 -0.000000709 -0.000000753 0.000000456 35 1 -0.000002032 -0.000001331 0.000000359 36 1 -0.000000412 0.000000074 -0.000000292 37 1 0.000001562 0.000000275 0.000000557 38 1 0.000001936 0.000000450 0.000000577 39 1 0.000002343 0.000000605 0.000000631 40 1 0.000000946 0.000000422 0.000000058 41 1 0.000000542 0.000000272 -0.000000001 42 1 -0.000000775 0.000000355 -0.000000833 43 1 -0.000000216 0.000000500 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000015 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities 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= 2.14D-11 DEPred=-3.42D-12 R=-6.25D+00 Trust test=-6.25D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.32708997D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00003 -0.00003 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 -0.00000 0.00000 -0.00003 -0.00003 0.06224 D82 -3.07873 -0.00000 0.00000 -0.00003 -0.00003 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.138746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484372 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740268 5.924219 5.048014 5 1 0 1.794823 5.733461 4.986840 6 7 0 5.151504 6.093401 1.618926 7 7 0 4.904629 8.153374 2.518821 8 7 0 4.749088 7.200253 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439320 1.434992 12 6 0 4.894514 5.982183 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244509 17 6 0 0.432056 8.102557 2.332733 18 6 0 0.409444 9.498747 2.320009 19 6 0 1.253622 10.187270 3.171575 20 6 0 2.052430 9.486099 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501671 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062512 6.428581 12.129254 27 6 0 0.707193 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757188 9.172977 12.538526 30 6 0 1.111742 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886358 32 1 0 5.327077 7.908254 0.477489 33 1 0 4.806016 5.068099 3.477527 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315145 9.996482 1.675666 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182105 5.359792 11.989199 39 1 0 0.550280 6.202918 14.202504 40 1 0 0.637017 10.238033 12.704104 41 1 0 1.271599 9.382210 10.465758 42 1 0 4.678252 8.595884 4.964100 43 1 0 5.011941 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195393 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342355 14.559496 11.585989 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552903 5.623225 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870500 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783782 8.427128 7.294738 7.213428 27 C 6.054419 11.958006 9.442702 8.635254 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476170 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989775 6.008100 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196107 5.087973 38 H 4.385973 10.813408 8.811716 7.136280 7.039040 39 H 6.739940 12.807605 10.468864 9.416921 9.311161 40 H 7.149152 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337006 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484688 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881725 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880053 4.696408 5.041973 6.829443 13.631741 19 C 5.862078 4.229973 4.607098 6.128157 12.880210 20 C 5.190648 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810127 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436105 5.384585 26 C 11.282694 10.492722 9.449566 3.714921 4.829027 27 C 12.602142 11.715367 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109217 4.213706 3.508636 30 C 10.797483 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717254 5.599464 6.054675 7.747339 14.287934 36 H 6.271730 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128202 10.552221 9.423942 4.074446 5.627806 39 H 13.398868 12.620344 11.574393 5.819621 3.488078 40 H 12.666480 11.238252 10.561227 4.852355 3.491369 41 H 10.204722 8.823988 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572511 2.566697 3.605726 23 C 8.815994 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491308 9.995210 8.120741 7.290045 8.227431 27 C 12.757799 11.318308 9.356522 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696537 7.932781 8.571660 30 C 10.720473 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691430 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164816 7.335739 8.364062 39 H 13.625103 12.102630 10.237492 9.437018 10.354068 40 H 12.455587 11.497421 9.149013 8.428143 8.946260 41 H 10.016370 9.044143 6.719614 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055693 8.400706 7.402344 26 C 8.937720 9.958489 10.299209 9.716187 8.710700 27 C 10.163328 11.120265 11.369755 10.743382 9.795631 28 C 10.406217 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266924 10.229620 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765624 12.573243 12.590051 11.849690 11.036638 32 H 4.998293 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445183 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265070 8.455536 9.133467 8.777422 7.672720 38 H 8.977490 10.066413 10.546146 10.052868 9.004645 39 H 11.041152 12.021400 12.331910 11.749517 10.791330 40 H 9.894613 10.590921 10.412865 9.552586 8.817899 41 H 7.491145 8.275774 8.192077 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019096 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871153 4.583454 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126747 8.863404 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912485 7.107364 43 H 2.774749 3.498382 5.227465 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495582 13.745710 13.962549 12.959630 11.630337 33 H 9.524554 10.875757 11.432064 10.739867 9.370668 34 H 8.925878 10.206833 10.590845 9.772325 8.428682 35 H 11.131279 12.154797 12.072741 10.946679 9.804967 36 H 6.253651 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570180 8.548667 7.261370 43 H 7.728338 8.978128 9.333055 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218761 3.846255 0.000000 35 H 13.277880 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232791 6.964316 10.051233 38 H 4.576851 12.497797 9.255614 8.835351 11.406561 39 H 2.671842 14.632224 11.594146 11.015857 13.117232 40 H 2.674210 13.300926 11.368311 10.294086 11.072100 41 H 4.594478 10.880485 8.940863 7.885353 8.953257 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670457 7.078034 8.488071 10.397814 8.884587 43 H 3.317051 6.056962 7.692570 9.801929 9.050151 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679008 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962143632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000023 -0.000013 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2822 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000741 0.000000114 0.000000261 2 9 -0.000001448 -0.000001358 0.000000724 3 9 -0.000001206 -0.000000082 -0.000000573 4 8 -0.000000115 -0.000000129 0.000000095 5 1 -0.000000053 -0.000000349 0.000000367 6 7 -0.000001111 0.000000008 -0.000000603 7 7 -0.000001365 0.000000072 -0.000000835 8 7 -0.000000861 0.000000170 -0.000000631 9 7 0.000000451 0.000000169 0.000000078 10 7 0.000002097 0.000000681 0.000000419 11 6 -0.000001435 -0.000000020 -0.000000808 12 6 -0.000000695 0.000000109 -0.000000549 13 6 -0.000000530 0.000000270 -0.000000620 14 6 -0.000000420 -0.000000091 -0.000000163 15 6 -0.000000894 -0.000000364 -0.000000051 16 6 -0.000000979 -0.000000751 0.000000280 17 6 -0.000001394 -0.000001085 0.000000400 18 6 -0.000001738 -0.000001058 0.000000207 19 6 -0.000001632 -0.000000722 -0.000000079 20 6 -0.000001276 -0.000000427 -0.000000235 21 6 -0.000000179 0.000000040 -0.000000113 22 6 0.000000341 0.000000119 0.000000020 23 6 0.000001198 0.000000247 0.000000433 24 6 0.000000951 0.000000264 0.000000213 25 6 0.000001208 0.000000331 0.000000293 26 6 0.000001724 0.000000445 0.000000467 27 6 0.000001963 0.000000498 0.000000481 28 6 0.000001667 0.000000536 0.000000353 29 6 0.000001159 0.000000436 0.000000142 30 6 0.000000922 0.000000360 0.000000150 31 6 0.000001903 0.000000609 0.000000386 32 1 -0.000001848 -0.000000103 -0.000000912 33 1 -0.000000324 0.000000183 -0.000000385 34 1 -0.000000699 -0.000000751 0.000000442 35 1 -0.000002031 -0.000001322 0.000000344 36 1 -0.000000411 0.000000054 -0.000000307 37 1 0.000001567 0.000000286 0.000000561 38 1 0.000001951 0.000000462 0.000000576 39 1 0.000002348 0.000000603 0.000000638 40 1 0.000000939 0.000000419 0.000000056 41 1 0.000000534 0.000000266 0.000000000 42 1 -0.000000789 0.000000348 -0.000000827 43 1 -0.000000230 0.000000512 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000012 Search for a local minimum. Step number 130 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -4.55D-13 DEPred=-2.14D-12 R= 2.13D-01 Trust test= 2.13D-01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.21169297D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 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D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 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D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.424157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353511 7.414129 1.484362 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740260 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518825 8 7 0 4.749087 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894509 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821989 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244504 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409453 9.498754 2.320001 19 6 0 1.253631 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062536 6.428583 12.129261 27 6 0 0.707219 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757167 9.172975 12.538523 30 6 0 1.111719 8.694495 11.288476 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908250 0.477494 33 1 0 4.806007 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204896 35 1 0 -0.315131 9.996491 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182149 5.359795 11.989210 39 1 0 0.550326 6.202919 14.202515 40 1 0 0.636979 10.238029 12.704097 41 1 0 1.271558 9.382208 10.465750 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930215 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409683 3.608217 4.006298 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630332 11 C 7.249720 5.498133 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359573 6.602207 4.424637 4.361878 24 C 2.559647 8.498679 6.067835 4.892953 4.870500 25 C 3.989777 9.719755 7.073191 6.352114 6.306129 26 C 4.675927 10.783801 8.427128 7.294737 7.213432 27 C 6.054418 11.958025 9.442702 8.635253 8.546826 28 C 6.759910 12.173050 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614062 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125410 7.670042 5.196106 5.087974 38 H 4.385973 10.813434 8.811714 7.136279 7.039046 39 H 6.739939 12.807630 10.468863 9.416920 9.311166 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336997 5.951454 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656232 18 C 5.880049 4.696406 5.041970 6.829449 13.631754 19 C 5.862075 4.229972 4.607096 6.128162 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714921 4.829027 27 C 12.602136 11.715362 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286135 4.216941 3.692367 5.764248 13.110422 35 H 6.717249 5.599461 6.054673 7.747346 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128192 10.552210 9.423930 4.074445 5.627806 39 H 13.398861 12.620336 11.574384 5.819620 3.488078 40 H 12.666485 11.238258 10.561233 4.852356 3.491369 41 H 10.204728 8.823995 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318302 9.356514 8.550089 9.423760 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064046 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691426 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463630 9.829886 8.164802 7.335737 8.364070 39 H 13.625096 12.102621 10.237481 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016377 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642016 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764851 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400712 7.402348 26 C 8.937732 9.958505 10.299225 9.716198 8.710706 27 C 10.163339 11.120281 11.369771 10.743394 9.795638 28 C 10.406223 11.262436 11.340564 10.619172 9.752834 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590063 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133474 8.777427 7.672722 38 H 8.977505 10.066434 10.546167 10.052882 9.004651 39 H 11.041167 12.021421 12.331931 11.749531 10.791337 40 H 9.894611 10.590918 10.412864 9.552587 8.817901 41 H 7.491140 8.275768 8.192071 7.338495 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621978 7.226279 8.671580 34 H 3.871155 4.583456 6.218043 6.559868 7.927889 35 H 6.001880 7.050696 9.126755 8.863412 9.893418 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959633 11.630340 33 H 9.524546 10.875750 11.432061 10.739868 9.370670 34 H 8.925890 10.206844 10.590851 9.772326 8.428682 35 H 11.131298 12.154817 12.072755 10.946684 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463147 9.570177 8.548670 7.261375 43 H 7.728325 8.978116 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218759 3.846251 0.000000 35 H 13.277894 6.134406 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964321 10.051241 38 H 4.576851 12.497788 9.255602 8.835367 11.406586 39 H 2.671842 14.632217 11.594137 11.015871 13.117257 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880491 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488056 10.397802 8.884596 43 H 3.317052 6.056956 7.692549 9.801912 9.050159 41 42 43 41 H 0.000000 42 H 6.518587 0.000000 43 H 6.679021 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961461893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000019 0.000011 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 959. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 959. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3344 2674. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 0.000000125 0.000000329 2 9 -0.000001448 -0.000001365 0.000000710 3 9 -0.000001201 -0.000000095 -0.000000565 4 8 -0.000000091 -0.000000098 0.000000050 5 1 -0.000000092 -0.000000359 0.000000346 6 7 -0.000001068 0.000000011 -0.000000627 7 7 -0.000001330 0.000000072 -0.000000829 8 7 -0.000000845 0.000000155 -0.000000677 9 7 0.000000487 0.000000194 0.000000045 10 7 0.000002099 0.000000676 0.000000403 11 6 -0.000001495 -0.000000022 -0.000000793 12 6 -0.000000714 0.000000132 -0.000000517 13 6 -0.000000592 0.000000267 -0.000000611 14 6 -0.000000420 -0.000000031 -0.000000185 15 6 -0.000000880 -0.000000466 -0.000000008 16 6 -0.000000946 -0.000000730 0.000000301 17 6 -0.000001376 -0.000001024 0.000000412 18 6 -0.000001727 -0.000001065 0.000000230 19 6 -0.000001695 -0.000000745 -0.000000129 20 6 -0.000001247 -0.000000418 -0.000000231 21 6 -0.000000184 0.000000042 -0.000000174 22 6 0.000000273 0.000000094 0.000000078 23 6 0.000001168 0.000000227 0.000000366 24 6 0.000000963 0.000000255 0.000000266 25 6 0.000001211 0.000000366 0.000000275 26 6 0.000001717 0.000000447 0.000000456 27 6 0.000001940 0.000000552 0.000000507 28 6 0.000001673 0.000000506 0.000000343 29 6 0.000001159 0.000000423 0.000000188 30 6 0.000000942 0.000000325 0.000000126 31 6 0.000001905 0.000000612 0.000000392 32 1 -0.000001846 -0.000000107 -0.000000914 33 1 -0.000000325 0.000000174 -0.000000377 34 1 -0.000000707 -0.000000751 0.000000452 35 1 -0.000002029 -0.000001330 0.000000358 36 1 -0.000000412 0.000000071 -0.000000295 37 1 0.000001563 0.000000275 0.000000559 38 1 0.000001939 0.000000451 0.000000576 39 1 0.000002344 0.000000605 0.000000631 40 1 0.000000945 0.000000422 0.000000058 41 1 0.000000540 0.000000271 -0.000000001 42 1 -0.000000777 0.000000354 -0.000000832 43 1 -0.000000219 0.000000503 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000010 Search for a local minimum. Step number 131 out of a maximum of 236 All quantities 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= -1.27D-11 DEPred=-1.42D-12 R= 8.94D+00 Trust test= 8.94D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.47874718D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 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D81 0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-9.431353D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794822 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153374 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439320 1.434992 12 6 0 4.894513 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102558 2.332731 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062517 6.428582 12.129255 27 6 0 0.707198 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757184 9.172977 12.538525 30 6 0 1.111738 8.694497 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327078 7.908253 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182113 5.359792 11.989201 39 1 0 0.550289 6.202918 14.202506 40 1 0 0.637010 10.238032 12.704102 41 1 0 1.271592 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195394 4.768617 7 N 6.499008 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606970 4.746784 4.200824 4.255489 10 N 9.342354 14.559498 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442702 8.635253 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480153 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422768 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196107 5.087973 38 H 4.385973 10.813413 8.811716 7.136280 7.039041 39 H 6.739939 12.807609 10.468864 9.416920 9.311162 40 H 7.149151 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337004 5.951450 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656223 18 C 5.880053 4.696408 5.041972 6.829444 13.631744 19 C 5.862078 4.229973 4.607097 6.128158 12.880212 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216943 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747340 14.287937 36 H 6.271730 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707534 38 H 11.128200 10.552219 9.423940 4.074446 5.627806 39 H 13.398867 12.620343 11.574391 5.819621 3.488078 40 H 12.666481 11.238253 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001458 6.157608 7.021812 26 C 11.491307 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023184 11.758539 9.614962 8.834608 9.578704 29 C 12.064043 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888608 6.541970 5.670634 6.789906 38 H 11.463638 9.829895 8.164813 7.335739 8.364064 39 H 13.625102 12.102628 10.237490 9.437018 10.354069 40 H 12.455588 11.497422 9.149014 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476016 5.642013 6.061660 5.468435 4.279991 23 C 6.408858 7.594042 8.192722 7.764848 6.644481 24 C 6.519519 7.596148 7.962537 7.366988 6.288567 25 C 7.823657 8.809547 9.055695 8.400707 7.402344 26 C 8.937722 9.958492 10.299212 9.716189 8.710701 27 C 10.163330 11.120268 11.369758 10.743384 9.795632 28 C 10.406218 11.262428 11.340555 10.619165 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849692 11.036639 32 H 4.998293 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265071 8.455537 9.133469 8.777423 7.672720 38 H 8.977493 10.066417 10.546150 10.052871 9.004646 39 H 11.041155 12.021404 12.331914 11.749520 10.791331 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671582 34 H 3.871154 4.583454 6.218039 6.559864 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959630 11.630338 33 H 9.524552 10.875756 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131282 12.154801 12.072744 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978126 9.333054 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218761 3.846254 0.000000 35 H 13.277882 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693908 7.232790 6.964317 10.051234 38 H 4.576851 12.497795 9.255612 8.835354 11.406566 39 H 2.671842 14.632223 11.594145 11.015860 13.117236 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880486 8.940864 7.885352 8.953256 42 H 10.893355 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488068 10.397812 8.884589 43 H 3.317051 6.056961 7.692566 9.801926 9.050152 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961986500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2618 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2524 1381. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000758 0.000000104 0.000000245 2 9 -0.000001444 -0.000001354 0.000000729 3 9 -0.000001226 -0.000000107 -0.000000591 4 8 -0.000000102 -0.000000131 0.000000083 5 1 -0.000000064 -0.000000344 0.000000366 6 7 -0.000001105 0.000000012 -0.000000600 7 7 -0.000001357 0.000000086 -0.000000844 8 7 -0.000000859 0.000000165 -0.000000634 9 7 0.000000451 0.000000193 0.000000101 10 7 0.000002100 0.000000678 0.000000408 11 6 -0.000001446 -0.000000025 -0.000000802 12 6 -0.000000697 0.000000102 -0.000000556 13 6 -0.000000542 0.000000272 -0.000000622 14 6 -0.000000412 -0.000000110 -0.000000188 15 6 -0.000000893 -0.000000329 -0.000000045 16 6 -0.000000988 -0.000000772 0.000000271 17 6 -0.000001395 -0.000001056 0.000000389 18 6 -0.000001696 -0.000000980 0.000000249 19 6 -0.000001640 -0.000000912 -0.000000080 20 6 -0.000001284 -0.000000319 -0.000000253 21 6 -0.000000170 0.000000058 -0.000000144 22 6 0.000000325 0.000000096 0.000000035 23 6 0.000001184 0.000000258 0.000000454 24 6 0.000000947 0.000000244 0.000000248 25 6 0.000001208 0.000000333 0.000000292 26 6 0.000001732 0.000000458 0.000000432 27 6 0.000001971 0.000000437 0.000000468 28 6 0.000001678 0.000000524 0.000000315 29 6 0.000001168 0.000000474 0.000000096 30 6 0.000000929 0.000000325 0.000000134 31 6 0.000001873 0.000000648 0.000000492 32 1 -0.000001848 -0.000000104 -0.000000910 33 1 -0.000000325 0.000000182 -0.000000382 34 1 -0.000000700 -0.000000757 0.000000445 35 1 -0.000002029 -0.000001333 0.000000349 36 1 -0.000000413 0.000000076 -0.000000302 37 1 0.000001566 0.000000280 0.000000561 38 1 0.000001952 0.000000465 0.000000582 39 1 0.000002348 0.000000602 0.000000655 40 1 0.000000932 0.000000429 0.000000066 41 1 0.000000528 0.000000269 0.000000003 42 1 -0.000000788 0.000000356 -0.000000826 43 1 -0.000000228 0.000000506 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000829 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 0.000000021 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.43107957D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 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-3.07875 0.00000 0.00000 0.00003 0.00003 -3.07872 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-3.235946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199658 5.353762 7.722901 2 9 0 -0.353507 7.414136 1.484355 3 9 0 2.963317 10.151451 4.811900 4 8 0 2.740254 5.924220 5.048013 5 1 0 1.794808 5.733467 4.986839 6 7 0 5.151501 6.093393 1.618932 7 7 0 4.904635 8.153366 2.518827 8 7 0 4.749085 7.200245 3.462774 9 7 0 1.888307 7.724066 8.746886 10 7 0 -0.113402 9.155263 15.937395 11 6 0 5.144345 7.439312 1.434999 12 6 0 4.894506 5.982175 2.908591 13 6 0 4.423714 7.547755 4.821991 14 6 0 2.926498 7.315734 5.137598 15 6 0 2.019884 8.094277 4.129279 16 6 0 1.196835 7.390931 3.244500 17 6 0 0.432066 8.102569 2.332720 18 6 0 0.409460 9.498759 2.319996 19 6 0 1.253637 10.187278 3.171567 20 6 0 2.052436 9.486104 4.033083 21 6 0 2.575577 7.839580 6.472954 22 6 0 2.212793 7.118833 7.595196 23 6 0 1.762074 5.501672 9.342431 24 6 0 1.641627 6.846402 9.726003 25 6 0 1.267528 7.319210 11.067518 26 6 0 1.062553 6.428583 12.129265 27 6 0 0.707237 6.896656 13.384008 28 6 0 0.552444 8.273063 13.593229 29 6 0 0.757152 9.172973 12.538520 30 6 0 1.111704 8.694494 11.288474 31 6 0 0.185253 8.759832 14.886364 32 1 0 5.327089 7.908246 0.477497 33 1 0 4.806001 5.068091 3.477530 34 1 0 1.175383 6.308217 3.204892 35 1 0 -0.315122 9.996498 1.675649 36 1 0 2.591962 8.917317 6.599776 37 1 0 1.604515 4.619036 9.947616 38 1 0 1.182179 5.359796 11.989217 39 1 0 0.550357 6.202919 14.202524 40 1 0 0.636951 10.238026 12.704092 41 1 0 1.271529 9.382206 10.465744 42 1 0 4.678251 8.595875 4.964106 43 1 0 5.011930 6.930211 5.505245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048634 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439290 4.573249 0.966435 0.000000 6 N 6.820474 5.662824 5.608122 4.195394 4.768620 7 N 6.499005 5.409681 3.608219 4.006298 4.649518 8 N 5.296958 5.476891 3.703880 2.859480 3.633452 9 N 2.600736 7.606980 4.746784 4.200824 4.255489 10 N 9.342354 14.559517 11.585993 11.711602 11.630332 11 C 7.249718 5.498131 4.849335 4.596633 5.171545 12 C 5.552899 5.623219 4.973423 3.036657 3.740200 13 C 4.263251 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854598 1.406777 1.951159 15 C 4.522926 3.618176 2.363896 2.464174 2.521803 16 C 5.021134 2.345679 3.632860 2.790348 2.478004 17 C 6.303520 1.345655 4.092857 4.176811 3.809732 18 C 7.041107 2.371933 3.627365 5.064781 4.817537 19 C 6.706152 3.622141 2.369595 4.889247 4.839887 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800573 2.873011 2.392943 2.693297 22 C 1.769734 6.634416 4.184113 2.862421 2.982864 23 C 1.684113 8.359579 6.602207 4.424636 4.361879 24 C 2.559647 8.498685 6.067835 4.892953 4.870500 25 C 3.989777 9.719762 7.073192 6.352114 6.306129 26 C 4.675927 10.783814 8.427128 7.294737 7.213434 27 C 6.054418 11.958039 9.442702 8.635253 8.546828 28 C 6.759910 12.173057 9.297978 9.128213 9.058861 29 C 6.313271 11.248184 8.094766 8.402070 8.362704 30 C 5.005741 9.995344 6.891821 7.019255 6.996064 31 C 8.183786 13.480171 10.542726 10.552813 10.476171 32 H 8.294702 5.790256 5.422770 5.614062 6.127058 33 H 4.989770 6.008094 5.569253 2.732524 3.433369 34 H 4.729961 2.553587 4.533170 2.448136 1.972146 35 H 8.027975 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374698 3.657037 37 H 2.417308 9.125416 7.670042 5.196106 5.087974 38 H 4.385973 10.813453 8.811713 7.136279 7.039051 39 H 6.739939 12.807647 10.468863 9.416920 9.311170 40 H 7.149151 11.611971 8.228376 9.035947 9.010421 41 H 4.961147 9.336990 5.951456 6.592922 6.603447 42 H 4.926020 6.230871 2.320341 3.301608 4.063022 43 H 3.913063 6.722325 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031607 0.000000 10 N 15.559970 14.361144 13.530782 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793902 14.314236 13 C 3.592274 2.429530 1.440174 4.675914 12.112874 14 C 4.338868 3.387125 2.477943 3.777769 11.369277 15 C 4.484686 3.304366 2.948231 4.634292 12.046087 16 C 4.468272 3.854307 3.564054 5.555661 12.881738 17 C 5.178741 4.476728 4.552787 6.588280 13.656239 18 C 5.880048 4.696405 5.041970 6.829453 13.631761 19 C 5.862074 4.229971 4.607095 6.128165 12.880226 20 C 5.190647 3.493451 3.580827 5.035043 12.104254 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455223 7.966727 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364659 2.436105 5.384585 26 C 11.282684 10.492711 9.449553 3.714920 4.829028 27 C 12.602132 11.715358 10.717257 4.856174 3.506357 28 C 13.010998 11.899507 11.017661 5.056972 2.591668 29 C 12.166821 10.891991 10.109222 4.213707 3.508636 30 C 10.797487 9.570049 8.758134 2.829224 4.829665 31 C 14.415210 13.251277 12.399971 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005490 34 H 4.286132 4.216940 3.692366 5.764251 13.110426 35 H 6.717248 5.599460 6.054672 7.747351 14.287959 36 H 6.271730 4.752496 4.176398 2.555203 9.724543 37 H 9.171795 8.863926 7.655334 3.341183 7.707532 38 H 11.128185 10.552203 9.423922 4.074444 5.627807 39 H 13.398855 12.620330 11.574377 5.819620 3.488078 40 H 12.666488 11.238263 10.561237 4.852357 3.491369 41 H 10.204732 8.824001 8.117631 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986906 43 H 3.977836 3.228980 2.076943 4.571156 11.834257 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342749 3.971170 3.595249 2.565387 1.398191 17 C 4.842664 4.974040 4.736829 3.835185 2.397678 18 C 5.238672 5.729611 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829696 5.517956 3.572508 2.566697 3.605730 23 C 8.815991 7.171981 5.630734 4.725180 5.827952 24 C 9.020052 7.602974 5.681658 4.787967 5.746616 25 C 10.384102 9.028329 7.001453 6.157608 7.021818 26 C 11.491298 9.995197 8.120727 7.290043 8.227441 27 C 12.757791 11.318297 9.356509 8.550088 9.423765 28 C 13.023182 11.758535 9.614958 8.834608 9.578710 29 C 12.064047 10.956022 8.696541 7.932783 8.571663 30 C 10.720478 9.585859 7.355258 6.559552 7.241486 31 C 14.397069 13.166605 10.987506 10.229285 10.932690 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490496 3.745126 3.834465 2.795863 2.181212 35 H 6.033482 6.691424 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666087 37 H 9.641007 7.888603 6.541966 5.670634 6.789910 38 H 11.463624 9.829877 8.164793 7.335736 8.364075 39 H 13.625091 12.102614 10.237474 9.437016 10.354081 40 H 12.455596 11.497429 9.149024 8.428146 8.946261 41 H 10.016382 9.044154 6.719630 5.949652 6.509192 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392624 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539086 4.669619 4.969104 4.261263 2.989597 22 C 4.476021 5.642019 6.061666 5.468440 4.279993 23 C 6.408866 7.594053 8.192732 7.764855 6.644486 24 C 6.519528 7.596159 7.962548 7.366996 6.288572 25 C 7.823666 8.809560 9.055708 8.400717 7.402350 26 C 8.937740 9.958516 10.299236 9.716206 8.710710 27 C 10.163348 11.120292 11.369783 10.743402 9.795642 28 C 10.406228 11.262443 11.340571 10.619177 9.752838 29 C 9.473532 10.266928 10.229626 9.434783 8.609198 30 C 8.149358 9.000989 9.031809 8.254255 7.358826 31 C 11.765636 12.573261 12.590071 11.849705 11.036646 32 H 4.998291 5.238403 5.487040 5.389342 5.084798 33 H 4.298368 5.445178 6.348250 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851467 4.839205 3.893139 2.683751 37 H 7.265079 8.455548 9.133479 8.777430 7.672724 38 H 8.977517 10.066450 10.546181 10.052892 9.004657 39 H 11.041177 12.021435 12.331945 11.749541 10.791343 40 H 9.894610 10.590916 10.412863 9.552587 8.817902 41 H 7.491136 8.275763 8.192066 7.338493 6.480721 42 H 4.065611 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970241 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477413 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853323 10.012243 11.356739 33 H 4.650646 5.280667 6.621975 7.226277 8.671577 34 H 3.871155 4.583459 6.218047 6.559872 7.927893 35 H 6.001881 7.050699 9.126760 8.863418 9.893425 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069521 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912479 7.107358 43 H 2.774748 3.498377 5.227455 5.401923 6.716454 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715830 32 H 12.495573 13.745703 13.962548 12.959635 11.630342 33 H 9.524540 10.875745 11.432058 10.739869 9.370671 34 H 8.925898 10.206852 10.590856 9.772327 8.428681 35 H 11.131312 12.154831 12.072763 10.946686 9.804971 36 H 6.253650 7.325371 7.313213 6.220978 4.921859 37 H 2.885789 4.219176 5.267756 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313238 9.463141 9.570175 8.548673 7.261378 43 H 7.728315 8.978107 9.333046 8.520568 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850750 4.163917 0.000000 34 H 11.976960 5.218758 3.846249 0.000000 35 H 13.277904 6.134404 7.332249 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509915 5.819175 37 H 6.599373 10.693905 7.232785 6.964325 10.051247 38 H 4.576851 12.497782 9.255593 8.835379 11.406604 39 H 2.671842 14.632213 11.594129 11.015882 13.117275 40 H 2.674210 13.300936 11.368318 10.294082 11.072098 41 H 4.594478 10.880496 8.940873 7.885343 8.953245 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707461 5.131678 2.760712 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544388 6.333040 4.960388 4.305216 0.000000 41 H 4.111614 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078028 8.488045 10.397793 8.884601 43 H 3.317052 6.056953 7.692535 9.801900 9.050165 41 42 43 41 H 0.000000 42 H 6.518595 0.000000 43 H 6.679029 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960615210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000029 0.000016 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1771 1268. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2673 594. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000803 0.000000141 0.000000380 2 9 -0.000001454 -0.000001375 0.000000697 3 9 -0.000001168 -0.000000070 -0.000000534 4 8 -0.000000097 -0.000000075 0.000000043 5 1 -0.000000094 -0.000000369 0.000000339 6 7 -0.000001055 0.000000007 -0.000000650 7 7 -0.000001324 0.000000055 -0.000000809 8 7 -0.000000840 0.000000154 -0.000000697 9 7 0.000000497 0.000000176 0.000000021 10 7 0.000002099 0.000000673 0.000000398 11 6 -0.000001507 -0.000000021 -0.000000795 12 6 -0.000000724 0.000000156 -0.000000486 13 6 -0.000000599 0.000000263 -0.000000601 14 6 -0.000000432 -0.000000004 -0.000000187 15 6 -0.000000877 -0.000000546 0.000000006 16 6 -0.000000924 -0.000000697 0.000000311 17 6 -0.000001360 -0.000001033 0.000000440 18 6 -0.000001765 -0.000001150 0.000000193 19 6 -0.000001705 -0.000000556 -0.000000143 20 6 -0.000001242 -0.000000527 -0.000000221 21 6 -0.000000196 0.000000032 -0.000000150 22 6 0.000000265 0.000000104 0.000000078 23 6 0.000001165 0.000000211 0.000000317 24 6 0.000000978 0.000000273 0.000000242 25 6 0.000001213 0.000000372 0.000000272 26 6 0.000001712 0.000000443 0.000000477 27 6 0.000001928 0.000000615 0.000000528 28 6 0.000001672 0.000000494 0.000000346 29 6 0.000001149 0.000000394 0.000000239 30 6 0.000000940 0.000000338 0.000000132 31 6 0.000001925 0.000000590 0.000000331 32 1 -0.000001845 -0.000000107 -0.000000919 33 1 -0.000000324 0.000000173 -0.000000377 34 1 -0.000000712 -0.000000741 0.000000455 35 1 -0.000002034 -0.000001322 0.000000355 36 1 -0.000000411 0.000000055 -0.000000294 37 1 0.000001565 0.000000280 0.000000556 38 1 0.000001933 0.000000445 0.000000573 39 1 0.000002342 0.000000610 0.000000616 40 1 0.000000952 0.000000412 0.000000053 41 1 0.000000546 0.000000271 -0.000000001 42 1 -0.000000775 0.000000347 -0.000000835 43 1 -0.000000219 0.000000507 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000829 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 0.000000024 Search for a local minimum. Step number 133 out of a maximum of 236 All quantities 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= -7.73D-12 DEPred=-3.24D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.73122277D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86533 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00003 -0.00003 -3.08997 D80 0.05225 -0.00000 0.00000 -0.00003 -0.00003 0.05222 D81 0.06227 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-3.606093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353516 7.414121 1.484371 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794822 5.733462 4.986840 6 7 0 5.151504 6.093400 1.618926 7 7 0 4.904630 8.153374 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113413 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434992 12 6 0 4.894513 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390923 3.244508 17 6 0 0.432057 8.102558 2.332732 18 6 0 0.409445 9.498748 2.320009 19 6 0 1.253623 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062515 6.428582 12.129255 27 6 0 0.707196 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757185 9.172977 12.538525 30 6 0 1.111739 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327078 7.908253 0.477490 33 1 0 4.806015 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315144 9.996483 1.675665 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182110 5.359792 11.989200 39 1 0 0.550285 6.202918 14.202505 40 1 0 0.637012 10.238033 12.704103 41 1 0 1.271594 9.382210 10.465757 42 1 0 4.678252 8.595884 4.964100 43 1 0 5.011941 6.930221 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195393 4.768617 7 N 6.499008 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476895 3.703879 2.859480 3.633450 9 N 2.600736 7.606970 4.746783 4.200824 4.255489 10 N 9.342354 14.559497 11.585989 11.711603 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359566 6.602207 4.424637 4.361878 24 C 2.559647 8.498672 6.067835 4.892954 4.870500 25 C 3.989777 9.719747 7.073190 6.352115 6.306129 26 C 4.675928 10.783784 8.427128 7.294738 7.213429 27 C 6.054419 11.958008 9.442701 8.635254 8.546823 28 C 6.759911 12.173039 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480152 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008100 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106685 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125403 7.670041 5.196107 5.087973 38 H 4.385973 10.813411 8.811716 7.136280 7.039041 39 H 6.739940 12.807607 10.468863 9.416921 9.311162 40 H 7.149152 11.611977 8.228369 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881726 17 C 5.178746 4.476731 4.552790 6.588270 13.656223 18 C 5.880054 4.696408 5.041973 6.829444 13.631742 19 C 5.862078 4.229974 4.607098 6.128157 12.880211 20 C 5.190649 3.493451 3.580828 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436104 5.384585 26 C 11.282693 10.492721 9.449565 3.714921 4.829027 27 C 12.602141 11.715367 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747340 14.287936 36 H 6.271730 4.752496 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128201 10.552220 9.423941 4.074446 5.627806 39 H 13.398867 12.620343 11.574392 5.819621 3.488078 40 H 12.666481 11.238253 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238677 5.729615 5.116702 4.363480 2.799918 19 C 5.069974 5.568484 4.443014 3.861283 2.425902 20 C 4.527616 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605726 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001458 6.157608 7.021812 26 C 11.491307 9.995209 8.120740 7.290045 8.227431 27 C 12.757799 11.318307 9.356521 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696537 7.932781 8.571660 30 C 10.720474 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033488 6.691430 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463639 9.829896 8.164814 7.335739 8.364063 39 H 13.625102 12.102629 10.237491 9.437018 10.354069 40 H 12.455587 11.497422 9.149014 8.428143 8.946260 41 H 10.016371 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594042 8.192721 7.764847 6.644481 24 C 6.519519 7.596148 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055694 8.400706 7.402344 26 C 8.937721 9.958490 10.299210 9.716188 8.710700 27 C 10.163329 11.120267 11.369756 10.743383 9.795632 28 C 10.406217 11.262427 11.340553 10.619164 9.752830 29 C 9.473529 10.266923 10.229620 9.434776 8.609193 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765624 12.573244 12.590052 11.849691 11.036638 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265071 8.455537 9.133468 8.777422 7.672720 38 H 8.977492 10.066416 10.546148 10.052870 9.004645 39 H 11.041154 12.021403 12.331912 11.749518 10.791330 40 H 9.894613 10.590920 10.412864 9.552585 8.817899 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671582 34 H 3.871154 4.583454 6.218039 6.559864 7.927884 35 H 6.001877 7.050692 9.126747 8.863404 9.893408 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959630 11.630338 33 H 9.524552 10.875756 11.432063 10.739867 9.370668 34 H 8.925880 10.206834 10.590845 9.772325 8.428682 35 H 11.131281 12.154799 12.072742 10.946679 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570179 8.548667 7.261371 43 H 7.728336 8.978127 9.333054 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277881 6.134411 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232790 6.964316 10.051233 38 H 4.576851 12.497796 9.255612 8.835353 11.406563 39 H 2.671842 14.632223 11.594145 11.015859 13.117234 40 H 2.674210 13.300927 11.368311 10.294086 11.072100 41 H 4.594478 10.880486 8.940864 7.885352 8.953256 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660921 2.451281 0.000000 40 H 6.544382 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488070 10.397813 8.884588 43 H 3.317051 6.056961 7.692568 9.801927 9.050152 41 42 43 41 H 0.000000 42 H 6.518577 0.000000 43 H 6.679010 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962048392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000030 -0.000017 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1867 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2532 826. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 0.000000111 0.000000244 2 9 -0.000001451 -0.000001358 0.000000723 3 9 -0.000001219 -0.000000085 -0.000000585 4 8 -0.000000114 -0.000000142 0.000000101 5 1 -0.000000049 -0.000000347 0.000000371 6 7 -0.000001117 0.000000001 -0.000000596 7 7 -0.000001374 0.000000066 -0.000000833 8 7 -0.000000859 0.000000175 -0.000000635 9 7 0.000000451 0.000000167 0.000000079 10 7 0.000002097 0.000000683 0.000000421 11 6 -0.000001427 -0.000000006 -0.000000807 12 6 -0.000000695 0.000000105 -0.000000545 13 6 -0.000000526 0.000000268 -0.000000629 14 6 -0.000000417 -0.000000081 -0.000000153 15 6 -0.000000897 -0.000000345 -0.000000061 16 6 -0.000000978 -0.000000754 0.000000288 17 6 -0.000001401 -0.000001090 0.000000392 18 6 -0.000001740 -0.000001055 0.000000204 19 6 -0.000001629 -0.000000721 -0.000000075 20 6 -0.000001263 -0.000000431 -0.000000223 21 6 -0.000000177 0.000000038 -0.000000121 22 6 0.000000347 0.000000123 0.000000017 23 6 0.000001207 0.000000251 0.000000448 24 6 0.000000942 0.000000263 0.000000216 25 6 0.000001206 0.000000328 0.000000295 26 6 0.000001724 0.000000444 0.000000467 27 6 0.000001966 0.000000483 0.000000474 28 6 0.000001666 0.000000543 0.000000360 29 6 0.000001164 0.000000439 0.000000130 30 6 0.000000923 0.000000362 0.000000149 31 6 0.000001898 0.000000612 0.000000395 32 1 -0.000001848 -0.000000103 -0.000000913 33 1 -0.000000323 0.000000182 -0.000000388 34 1 -0.000000699 -0.000000754 0.000000438 35 1 -0.000002028 -0.000001320 0.000000345 36 1 -0.000000411 0.000000052 -0.000000306 37 1 0.000001567 0.000000286 0.000000564 38 1 0.000001952 0.000000463 0.000000574 39 1 0.000002347 0.000000601 0.000000641 40 1 0.000000939 0.000000422 0.000000057 41 1 0.000000534 0.000000264 -0.000000000 42 1 -0.000000790 0.000000348 -0.000000826 43 1 -0.000000231 0.000000512 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000015 Search for a local minimum. Step number 134 out of a maximum of 236 All quantities 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= -8.19D-12 DEPred=-3.61D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.73756619D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 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0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 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0.06226 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.461189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199662 5.353761 7.722901 2 9 0 -0.353510 7.414130 1.484361 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794813 5.733465 4.986839 6 7 0 5.151502 6.093396 1.618930 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155264 15.937393 11 6 0 5.144344 7.439315 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102565 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253632 10.187275 3.171570 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839580 6.472954 22 6 0 2.212796 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062539 6.428583 12.129261 27 6 0 0.707222 6.896656 13.384003 28 6 0 0.552442 8.273063 13.593227 29 6 0 0.757164 9.172974 12.538522 30 6 0 1.111717 8.694495 11.288476 31 6 0 0.185251 8.759833 14.886362 32 1 0 5.327085 7.908249 0.477495 33 1 0 4.806006 5.068093 3.477528 34 1 0 1.175384 6.308214 3.204895 35 1 0 -0.315130 9.996492 1.675654 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182154 5.359795 11.989211 39 1 0 0.550331 6.202919 14.202517 40 1 0 0.636974 10.238029 12.704096 41 1 0 1.271553 9.382208 10.465749 42 1 0 4.678251 8.595878 4.964104 43 1 0 5.011934 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608122 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006298 4.649518 8 N 5.296959 5.476892 3.703880 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559510 11.585992 11.711602 11.630333 11 C 7.249719 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632860 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634414 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424636 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719757 7.073191 6.352114 6.306129 26 C 4.675927 10.783803 8.427128 7.294737 7.213432 27 C 6.054418 11.958028 9.442701 8.635253 8.546826 28 C 6.759910 12.173051 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362706 30 C 5.005742 9.995344 6.891820 7.019255 6.996066 31 C 8.183786 13.480164 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614062 6.127056 33 H 4.989772 6.008095 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972145 35 H 8.027972 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670041 5.196106 5.087974 38 H 4.385973 10.813437 8.811714 7.136279 7.039047 39 H 6.739939 12.807632 10.468863 9.416920 9.311167 40 H 7.149151 11.611973 8.228373 9.035948 9.010424 41 H 4.961147 9.336996 5.951454 6.592922 6.603452 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675915 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564055 5.555658 12.881734 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041970 6.829450 13.631755 19 C 5.862075 4.229972 4.607096 6.128162 12.880221 20 C 5.190647 3.493451 3.580827 5.035042 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838304 4.849364 1.340891 8.896657 23 C 8.455224 7.966728 6.810123 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282687 10.492714 9.449557 3.714920 4.829028 27 C 12.602135 11.715361 10.717260 4.856174 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110423 35 H 6.717250 5.599461 6.054673 7.747347 14.287951 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128191 10.552209 9.423929 4.074445 5.627806 39 H 13.398859 12.620335 11.574382 5.819620 3.488078 40 H 12.666486 11.238259 10.561234 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384102 9.028330 7.001455 6.157608 7.021816 26 C 11.491301 9.995201 8.120731 7.290044 8.227438 27 C 12.757794 11.318301 9.356513 8.550089 9.423761 28 C 13.023182 11.758537 9.614959 8.834608 9.578708 29 C 12.064046 10.956021 8.696540 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834465 2.795863 2.181212 35 H 6.033483 6.691426 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541967 5.670634 6.789908 38 H 11.463629 9.829884 8.164800 7.335737 8.364071 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455593 11.497427 9.149021 8.428145 8.946261 41 H 10.016378 9.044151 6.719624 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192728 7.764852 6.644484 24 C 6.519524 7.596155 7.962544 7.366992 6.288570 25 C 7.823663 8.809555 9.055703 8.400713 7.402348 26 C 8.937733 9.958506 10.299227 9.716199 8.710707 27 C 10.163341 11.120283 11.369773 10.743395 9.795638 28 C 10.406224 11.262437 11.340565 10.619173 9.752835 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765632 12.573255 12.590064 11.849700 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133475 8.777427 7.672722 38 H 8.977507 10.066437 10.546169 10.052884 9.004652 39 H 11.041168 12.021423 12.331933 11.749533 10.791338 40 H 9.894611 10.590918 10.412864 9.552586 8.817901 41 H 7.491139 8.275767 8.192070 7.338495 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126756 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432060 10.739868 9.370670 34 H 8.925891 10.206845 10.590852 9.772326 8.428682 35 H 11.131301 12.154819 12.072756 10.946684 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570176 8.548671 7.261375 43 H 7.728323 8.978115 9.333049 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976956 5.218759 3.846250 0.000000 35 H 13.277896 6.134406 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232787 6.964322 10.051242 38 H 4.576851 12.497787 9.255600 8.835369 11.406589 39 H 2.671842 14.632216 11.594135 11.015873 13.117260 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885346 8.953249 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488054 10.397800 8.884597 43 H 3.317052 6.056956 7.692547 9.801910 9.050160 41 42 43 41 H 0.000000 42 H 6.518589 0.000000 43 H 6.679022 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961290485 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000019 0.000011 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2071 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2485 1737. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000799 0.000000124 0.000000324 2 9 -0.000001446 -0.000001363 0.000000714 3 9 -0.000001209 -0.000000102 -0.000000573 4 8 -0.000000096 -0.000000104 0.000000048 5 1 -0.000000089 -0.000000357 0.000000346 6 7 -0.000001070 0.000000015 -0.000000623 7 7 -0.000001327 0.000000078 -0.000000836 8 7 -0.000000849 0.000000155 -0.000000667 9 7 0.000000487 0.000000196 0.000000035 10 7 0.000002097 0.000000679 0.000000409 11 6 -0.000001496 -0.000000028 -0.000000793 12 6 -0.000000709 0.000000126 -0.000000531 13 6 -0.000000592 0.000000270 -0.000000608 14 6 -0.000000421 -0.000000030 -0.000000170 15 6 -0.000000880 -0.000000457 -0.000000009 16 6 -0.000000948 -0.000000735 0.000000298 17 6 -0.000001381 -0.000001030 0.000000404 18 6 -0.000001725 -0.000001062 0.000000232 19 6 -0.000001692 -0.000000747 -0.000000127 20 6 -0.000001238 -0.000000409 -0.000000223 21 6 -0.000000185 0.000000041 -0.000000173 22 6 0.000000277 0.000000101 0.000000074 23 6 0.000001166 0.000000224 0.000000367 24 6 0.000000963 0.000000254 0.000000274 25 6 0.000001211 0.000000367 0.000000277 26 6 0.000001715 0.000000447 0.000000459 27 6 0.000001938 0.000000565 0.000000509 28 6 0.000001670 0.000000512 0.000000353 29 6 0.000001157 0.000000413 0.000000198 30 6 0.000000941 0.000000328 0.000000130 31 6 0.000001914 0.000000599 0.000000359 32 1 -0.000001846 -0.000000107 -0.000000912 33 1 -0.000000325 0.000000176 -0.000000376 34 1 -0.000000707 -0.000000752 0.000000452 35 1 -0.000002030 -0.000001330 0.000000357 36 1 -0.000000412 0.000000069 -0.000000295 37 1 0.000001562 0.000000273 0.000000561 38 1 0.000001939 0.000000450 0.000000576 39 1 0.000002344 0.000000605 0.000000628 40 1 0.000000946 0.000000419 0.000000056 41 1 0.000000541 0.000000271 -0.000000002 42 1 -0.000000776 0.000000355 -0.000000832 43 1 -0.000000219 0.000000503 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000010 Search for a local minimum. Step number 135 out of a maximum of 236 All quantities 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= 5.00D-12 DEPred=-1.46D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.68913986D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.144985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129255 27 6 0 0.707199 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694497 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908253 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675663 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182115 5.359792 11.989202 39 1 0 0.550290 6.202918 14.202506 40 1 0 0.637009 10.238032 12.704102 41 1 0 1.271590 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054419 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996069 31 C 8.183786 13.480153 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196107 5.087973 38 H 4.385973 10.813414 8.811716 7.136280 7.039041 39 H 6.739939 12.807610 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951451 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880053 4.696408 5.041972 6.829445 13.631744 19 C 5.862078 4.229973 4.607097 6.128158 12.880212 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752496 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128200 10.552218 9.423940 4.074446 5.627806 39 H 13.398867 12.620342 11.574391 5.819621 3.488078 40 H 12.666482 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823989 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463638 9.829894 8.164813 7.335739 8.364064 39 H 13.625101 12.102628 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149014 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644481 24 C 6.519519 7.596148 7.962537 7.366988 6.288567 25 C 7.823657 8.809547 9.055695 8.400707 7.402345 26 C 8.937723 9.958492 10.299212 9.716189 8.710701 27 C 10.163331 11.120269 11.369758 10.743385 9.795633 28 C 10.406218 11.262428 11.340555 10.619165 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573246 12.590054 11.849692 11.036639 32 H 4.998293 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265071 8.455537 9.133469 8.777423 7.672720 38 H 8.977493 10.066418 10.546150 10.052871 9.004646 39 H 11.041155 12.021405 12.331914 11.749520 10.791331 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745709 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131283 12.154801 12.072744 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978126 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277883 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051234 38 H 4.576851 12.497795 9.255611 8.835355 11.406566 39 H 2.671842 14.632222 11.594144 11.015860 13.117237 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940864 7.885352 8.953255 42 H 10.893355 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488068 10.397811 8.884589 43 H 3.317051 6.056960 7.692566 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961949333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000017 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1713 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000750 0.000000114 0.000000270 2 9 -0.000001448 -0.000001358 0.000000723 3 9 -0.000001206 -0.000000084 -0.000000573 4 8 -0.000000110 -0.000000125 0.000000089 5 1 -0.000000060 -0.000000351 0.000000364 6 7 -0.000001105 0.000000007 -0.000000604 7 7 -0.000001361 0.000000072 -0.000000834 8 7 -0.000000858 0.000000168 -0.000000639 9 7 0.000000460 0.000000176 0.000000071 10 7 0.000002097 0.000000680 0.000000416 11 6 -0.000001444 -0.000000018 -0.000000804 12 6 -0.000000698 0.000000112 -0.000000546 13 6 -0.000000540 0.000000269 -0.000000621 14 6 -0.000000417 -0.000000075 -0.000000167 15 6 -0.000000897 -0.000000379 -0.000000049 16 6 -0.000000971 -0.000000747 0.000000286 17 6 -0.000001391 -0.000001074 0.000000401 18 6 -0.000001733 -0.000001057 0.000000214 19 6 -0.000001646 -0.000000732 -0.000000092 20 6 -0.000001270 -0.000000428 -0.000000231 21 6 -0.000000179 0.000000039 -0.000000128 22 6 0.000000328 0.000000115 0.000000033 23 6 0.000001195 0.000000242 0.000000423 24 6 0.000000950 0.000000261 0.000000223 25 6 0.000001208 0.000000336 0.000000290 26 6 0.000001722 0.000000442 0.000000468 27 6 0.000001959 0.000000504 0.000000484 28 6 0.000001668 0.000000532 0.000000353 29 6 0.000001160 0.000000434 0.000000148 30 6 0.000000925 0.000000358 0.000000146 31 6 0.000001902 0.000000610 0.000000389 32 1 -0.000001848 -0.000000103 -0.000000913 33 1 -0.000000324 0.000000182 -0.000000384 34 1 -0.000000701 -0.000000750 0.000000443 35 1 -0.000002030 -0.000001324 0.000000347 36 1 -0.000000411 0.000000058 -0.000000305 37 1 0.000001566 0.000000284 0.000000562 38 1 0.000001949 0.000000460 0.000000575 39 1 0.000002347 0.000000603 0.000000637 40 1 0.000000941 0.000000420 0.000000056 41 1 0.000000535 0.000000266 0.000000000 42 1 -0.000000787 0.000000348 -0.000000827 43 1 -0.000000228 0.000000510 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -1.64D-11 DEPred=-1.14D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.75037137D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 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-3.07875 0.00000 0.00000 0.00001 0.00001 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.785211D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199665 5.353761 7.722902 2 9 0 -0.353512 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740261 5.924220 5.048014 5 1 0 1.794816 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904632 8.153371 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888310 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439317 1.434995 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409452 9.498752 2.320003 19 6 0 1.253629 10.187274 3.171571 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212798 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062533 6.428582 12.129260 27 6 0 0.707215 6.896656 13.384002 28 6 0 0.552441 8.273064 13.593227 29 6 0 0.757170 9.172975 12.538523 30 6 0 1.111723 8.694496 11.288477 31 6 0 0.185249 8.759834 14.886361 32 1 0 5.327083 7.908250 0.477494 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315133 9.996490 1.675657 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604521 4.619035 9.947617 38 1 0 1.182142 5.359794 11.989208 39 1 0 0.550319 6.202918 14.202514 40 1 0 0.636984 10.238030 12.704098 41 1 0 1.271564 9.382208 10.465751 42 1 0 4.678251 8.595880 4.964103 43 1 0 5.011936 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662828 5.608121 4.195394 4.768618 7 N 6.499007 5.409683 3.608217 4.006297 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606974 4.746784 4.200824 4.255489 10 N 9.342354 14.559507 11.585991 11.711602 11.630332 11 C 7.249720 5.498134 4.849334 4.596633 5.171544 12 C 5.552901 5.623222 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809730 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634412 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719754 7.073191 6.352114 6.306129 26 C 4.675927 10.783798 8.427128 7.294737 7.213431 27 C 6.054418 11.958023 9.442702 8.635253 8.546825 28 C 6.759910 12.173048 9.297976 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480161 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989773 6.008096 5.569253 2.732524 3.433368 34 H 4.729957 2.553587 4.533170 2.448136 1.972144 35 H 8.027970 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813430 8.811714 7.136279 7.039046 39 H 6.739939 12.807626 10.468863 9.416920 9.311166 40 H 7.149151 11.611975 8.228372 9.035948 9.010425 41 H 4.961147 9.336998 5.951453 6.592923 6.603454 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552789 6.588275 13.656231 18 C 5.880050 4.696406 5.041971 6.829448 13.631752 19 C 5.862076 4.229972 4.607096 6.128161 12.880218 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602137 11.715363 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166819 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570046 8.758131 2.829223 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747345 14.287947 36 H 6.271730 4.752496 4.176398 2.555202 9.724542 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552212 9.423932 4.074445 5.627806 39 H 13.398862 12.620337 11.574385 5.819620 3.488078 40 H 12.666485 11.238257 10.561232 4.852356 3.491369 41 H 10.204727 8.823994 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974042 4.736829 3.835185 2.397678 18 C 5.238674 5.729613 5.116702 4.363480 2.799918 19 C 5.069972 5.568482 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681661 4.787967 5.746613 25 C 10.384103 9.028331 7.001456 6.157608 7.021815 26 C 11.491303 9.995203 8.120734 7.290044 8.227436 27 C 12.757795 11.318303 9.356515 8.550089 9.423759 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585857 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932686 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789907 38 H 11.463632 9.829887 8.164804 7.335737 8.364069 39 H 13.625097 12.102622 10.237483 9.437017 10.354074 40 H 12.455591 11.497425 9.149019 8.428144 8.946261 41 H 10.016376 9.044149 6.719622 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669617 4.969102 4.261262 2.989596 22 C 4.476019 5.642016 6.061662 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288569 25 C 7.823661 8.809553 9.055701 8.400711 7.402347 26 C 8.937730 9.958502 10.299222 9.716196 8.710705 27 C 10.163338 11.120279 11.369769 10.743392 9.795637 28 C 10.406222 11.262434 11.340562 10.619170 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609195 30 C 8.149358 9.000988 9.031807 8.254253 7.358825 31 C 11.765630 12.573252 12.590061 11.849698 11.036642 32 H 4.998292 5.238405 5.487042 5.389344 5.084798 33 H 4.298370 5.445180 6.348252 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455541 9.133473 8.777426 7.672722 38 H 8.977503 10.066431 10.546163 10.052880 9.004650 39 H 11.041165 12.021418 12.331927 11.749529 10.791336 40 H 9.894612 10.590919 10.412864 9.552586 8.817901 41 H 7.491141 8.275769 8.192072 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871154 4.583456 6.218043 6.559868 7.927888 35 H 6.001879 7.050695 9.126753 8.863411 9.893416 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103110 5.912482 7.107361 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495578 13.745707 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925888 10.206842 10.590850 9.772326 8.428682 35 H 11.131295 12.154814 12.072753 10.946683 9.804969 36 H 6.253651 7.325371 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313246 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978118 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277892 6.134407 7.332251 4.261878 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599375 10.693907 7.232788 6.964320 10.051239 38 H 4.576851 12.497789 9.255603 8.835365 11.406582 39 H 2.671842 14.632218 11.594138 11.015869 13.117253 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885348 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544385 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488058 10.397803 8.884594 43 H 3.317052 6.056957 7.692552 9.801914 9.050158 41 42 43 41 H 0.000000 42 H 6.518585 0.000000 43 H 6.679019 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961496545 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000012 0.000007 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000761 0.000000129 0.000000433 2 9 -0.000001463 -0.000001388 0.000000685 3 9 -0.000001214 -0.000000078 -0.000000564 4 8 -0.000000142 -0.000000131 0.000000050 5 1 -0.000000039 -0.000000345 0.000000344 6 7 -0.000001075 0.000000003 -0.000000612 7 7 -0.000001332 0.000000087 -0.000000836 8 7 -0.000000855 0.000000142 -0.000000657 9 7 0.000000479 0.000000002 0.000000070 10 7 0.000002103 0.000000672 0.000000390 11 6 -0.000001489 -0.000000024 -0.000000800 12 6 -0.000000708 0.000000121 -0.000000530 13 6 -0.000000552 0.000000282 -0.000000587 14 6 -0.000000478 -0.000000050 -0.000000042 15 6 -0.000000805 -0.000000543 0.000000046 16 6 -0.000000948 -0.000000715 0.000000282 17 6 -0.000001431 -0.000001177 0.000000403 18 6 -0.000001898 -0.000001390 0.000000055 19 6 -0.000001619 0.000000067 -0.000000062 20 6 -0.000001101 -0.000000721 -0.000000104 21 6 -0.000000235 0.000000003 -0.000000037 22 6 0.000000315 0.000000219 0.000000002 23 6 0.000001192 0.000000275 0.000000288 24 6 0.000000980 0.000000370 0.000000160 25 6 0.000001217 0.000000319 0.000000271 26 6 0.000001730 0.000000472 0.000000393 27 6 0.000001955 0.000000449 0.000000466 28 6 0.000001684 0.000000508 0.000000293 29 6 0.000001179 0.000000472 0.000000109 30 6 0.000000945 0.000000293 0.000000127 31 6 0.000001869 0.000000655 0.000000516 32 1 -0.000001848 -0.000000103 -0.000000918 33 1 -0.000000324 0.000000184 -0.000000382 34 1 -0.000000707 -0.000000751 0.000000450 35 1 -0.000002057 -0.000001276 0.000000321 36 1 -0.000000408 -0.000000004 -0.000000315 37 1 0.000001577 0.000000330 0.000000521 38 1 0.000001920 0.000000483 0.000000588 39 1 0.000002324 0.000000606 0.000000647 40 1 0.000000955 0.000000423 0.000000073 41 1 0.000000550 0.000000264 0.000000024 42 1 -0.000000776 0.000000344 -0.000000841 43 1 -0.000000233 0.000000520 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000063 Search for a local minimum. Step number 137 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.39541847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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0.05218 D81 0.06226 -0.00000 0.00000 -0.00006 -0.00006 0.06220 D82 -3.07874 -0.00000 0.00000 -0.00006 -0.00006 -3.07880 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.168371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199687 5.353761 7.722905 2 9 0 -0.353528 7.414100 1.484388 3 9 0 2.963304 10.151450 4.811896 4 8 0 2.740284 5.924219 5.048017 5 1 0 1.794840 5.733455 4.986841 6 7 0 5.151507 6.093411 1.618921 7 7 0 4.904624 8.153384 2.518814 8 7 0 4.749091 7.200262 3.462764 9 7 0 1.888319 7.724065 8.746886 10 7 0 -0.113423 9.155271 15.937383 11 6 0 5.144334 7.439330 1.434985 12 6 0 4.894521 5.982193 2.908582 13 6 0 4.423725 7.547772 4.821983 14 6 0 2.926514 7.315734 5.137600 15 6 0 2.019883 8.094267 4.129287 16 6 0 1.196832 7.390912 3.244518 17 6 0 0.432047 8.102542 2.332745 18 6 0 0.409427 9.498731 2.320020 19 6 0 1.253606 10.187262 3.171581 20 6 0 2.052422 9.486094 4.033088 21 6 0 2.575594 7.839579 6.472955 22 6 0 2.212812 7.118831 7.595198 23 6 0 1.762092 5.501672 9.342433 24 6 0 1.641636 6.846401 9.726003 25 6 0 1.267530 7.319211 11.067515 26 6 0 1.062467 6.428580 12.129241 27 6 0 0.707145 6.896654 13.383982 28 6 0 0.552434 8.273067 13.593221 29 6 0 0.757229 9.172982 12.538533 30 6 0 1.111785 8.694501 11.288488 31 6 0 0.185237 8.759839 14.886354 32 1 0 5.327066 7.908264 0.477482 33 1 0 4.806030 5.068109 3.477523 34 1 0 1.175388 6.308197 3.204911 35 1 0 -0.315167 9.996462 1.675680 36 1 0 2.591973 8.917316 6.599776 37 1 0 1.604541 4.619034 9.947618 38 1 0 1.182023 5.359787 11.989178 39 1 0 0.550196 6.202914 14.202481 40 1 0 0.637091 10.238040 12.704119 41 1 0 1.271677 9.382216 10.465775 42 1 0 4.678252 8.595895 4.964094 43 1 0 5.011953 6.930235 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048616 0.000000 3 F 5.663471 5.437533 0.000000 4 O 2.787956 4.948825 4.239691 0.000000 5 H 2.791794 4.439283 4.573248 0.966435 0.000000 6 N 6.820480 5.662837 5.608119 4.195393 4.768613 7 N 6.499011 5.409689 3.608215 4.006296 4.649513 8 N 5.296965 5.476898 3.703876 2.859479 3.633447 9 N 2.600736 7.606959 4.746782 4.200824 4.255491 10 N 9.342355 14.559477 11.585987 11.711603 11.630333 11 C 7.249723 5.498142 4.849331 4.596631 5.171538 12 C 5.552906 5.623229 4.973420 3.036656 3.740194 13 C 4.263260 5.829198 2.985309 2.349679 3.198431 14 C 3.325872 4.910631 2.854596 1.406777 1.951159 15 C 4.522918 3.618176 2.363895 2.464173 2.521800 16 C 5.021121 2.345679 3.632859 2.790348 2.477997 17 C 6.303505 1.345655 4.092857 4.176811 3.809725 18 C 7.041092 2.371934 3.627365 5.064781 4.817532 19 C 6.706143 3.622143 2.369596 4.889249 4.839886 20 C 5.541896 4.071562 1.370747 3.766987 3.880502 21 C 2.807663 5.800567 2.873010 2.392943 2.693301 22 C 1.769733 6.634401 4.184111 2.862422 2.982867 23 C 1.684113 8.359551 6.602205 4.424637 4.361877 24 C 2.559647 8.498657 6.067833 4.892954 4.870500 25 C 3.989777 9.719730 7.073188 6.352115 6.306129 26 C 4.675928 10.783746 8.427128 7.294737 7.213421 27 C 6.054418 11.957972 9.442701 8.635253 8.546817 28 C 6.759911 12.173020 9.297972 9.128214 9.058862 29 C 6.313272 11.248180 8.094757 8.402071 8.362717 30 C 5.005742 9.995346 6.891812 7.019256 6.996078 31 C 8.183787 13.480132 10.542720 10.552814 10.476172 32 H 8.294706 5.790268 5.422767 5.614060 6.127049 33 H 4.989779 6.008103 5.569250 2.732523 3.433365 34 H 4.729948 2.553586 4.533170 2.448138 1.972137 35 H 8.027958 2.589722 4.539631 6.106686 5.795615 36 H 3.756891 6.091209 2.203972 3.374698 3.657041 37 H 2.417306 9.125387 7.670040 5.196106 5.087972 38 H 4.385973 10.813359 8.811718 7.136279 7.039027 39 H 6.739939 12.807559 10.468864 9.416919 9.311152 40 H 7.149152 11.611990 8.228362 9.035949 9.010441 41 H 4.961147 9.337027 5.951443 6.592924 6.603474 42 H 4.926029 6.230874 2.320336 3.301608 4.063021 43 H 3.913078 6.722328 3.879936 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031611 0.000000 10 N 15.559975 14.361148 13.530788 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521211 12 C 1.319711 2.205922 1.346091 6.793906 14.314244 13 C 3.592274 2.429530 1.440174 4.675920 12.112881 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484688 3.304368 2.948232 4.634282 12.046072 16 C 4.468280 3.854313 3.564060 5.555646 12.881714 17 C 5.178750 4.476735 4.552793 6.588260 13.656205 18 C 5.880056 4.696411 5.041975 6.829434 13.631724 19 C 5.862081 4.229976 4.607100 6.128150 12.880197 20 C 5.190648 3.493451 3.580827 5.035034 12.104237 21 C 5.765941 4.599792 3.767502 2.378329 9.926593 22 C 6.738197 5.838307 4.849367 1.340891 8.896657 23 C 8.455230 7.966734 6.810131 2.304266 7.769151 24 C 8.866282 8.018657 7.000690 1.337840 6.855097 25 C 10.289013 9.327624 8.364667 2.436104 5.384586 26 C 11.282704 10.492732 9.449578 3.714921 4.829028 27 C 12.602151 11.715377 10.717279 4.856175 3.506357 28 C 13.011004 11.899511 11.017668 5.056971 2.591668 29 C 12.166814 10.891980 10.109212 4.213705 3.508636 30 C 10.797479 9.570038 8.758123 2.829221 4.829665 31 C 14.415216 13.251281 12.399978 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582805 14.005499 34 H 4.286142 4.216947 3.692373 5.764238 13.110404 35 H 6.717258 5.599468 6.054677 7.747328 14.287914 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171802 8.863933 7.655343 3.341183 7.707537 38 H 11.128219 10.552239 9.423963 4.074448 5.627806 39 H 13.398882 12.620358 11.574410 5.819621 3.488078 40 H 12.666472 11.238241 10.561216 4.852354 3.491369 41 H 10.204711 8.823974 8.117604 2.466636 5.648761 42 H 4.204352 2.495286 2.051049 4.780516 11.986914 43 H 3.977835 3.228980 2.076943 4.571167 11.834273 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317795 3.258819 1.547610 0.000000 15 C 4.177368 3.770215 2.560652 1.563581 0.000000 16 C 4.342756 3.971177 3.595252 2.565387 1.398191 17 C 4.842673 4.974047 4.736831 3.835185 2.397678 18 C 5.238680 5.729617 5.116703 4.363480 2.799918 19 C 5.069976 5.568486 4.443015 3.861285 2.425904 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422077 22 C 6.829697 5.517960 3.572513 2.566697 3.605722 23 C 8.815997 7.171990 5.630744 4.725179 5.827940 24 C 9.020057 7.602982 5.681668 4.787967 5.746604 25 C 10.384106 9.028337 7.001463 6.157608 7.021805 26 C 11.491317 9.995221 8.120756 7.290046 8.227419 27 C 12.757808 11.318319 9.356535 8.550090 9.423742 28 C 13.023186 11.758543 9.614966 8.834607 9.578696 29 C 12.064038 10.956015 8.696531 7.932779 8.571659 30 C 10.720468 9.585851 7.355245 6.559548 7.241483 31 C 14.397073 13.166612 10.987514 10.229284 10.932676 32 H 1.081713 3.131628 4.452041 5.275456 4.930288 33 H 3.147873 1.080312 2.846481 3.367529 4.164738 34 H 4.490505 3.745135 3.834470 2.795864 2.181212 35 H 6.033491 6.691432 6.192932 5.447907 3.884714 36 H 5.947610 5.248008 2.896812 2.194298 2.666086 37 H 9.641013 7.888612 6.541976 5.670633 6.789899 38 H 11.463656 9.829916 8.164840 7.335742 8.364047 39 H 13.625116 12.102645 10.237510 9.437019 10.354054 40 H 12.455577 11.497412 9.149001 8.428140 8.946263 41 H 10.016358 9.044131 6.719597 5.949646 6.509201 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797877 2.392627 1.382703 0.000000 20 C 2.396594 2.725986 2.373645 1.368187 0.000000 21 C 3.539081 4.669613 4.969098 4.261260 2.989594 22 C 4.476010 5.642006 6.061652 5.468431 4.279987 23 C 6.408847 7.594028 8.192708 7.764839 6.644475 24 C 6.519508 7.596134 7.962523 7.366978 6.288561 25 C 7.823645 8.809531 9.055678 8.400695 7.402337 26 C 8.937698 9.958460 10.299180 9.716167 8.710689 27 C 10.163307 11.120237 11.369727 10.743363 9.795620 28 C 10.406205 11.262411 11.340536 10.619151 9.752822 29 C 9.473529 10.266922 10.229618 9.434773 8.609190 30 C 8.149358 9.000989 9.031806 8.254250 7.358821 31 C 11.765612 12.573228 12.590035 11.849678 11.036630 32 H 4.998297 5.238412 5.487049 5.389348 5.084799 33 H 4.298374 5.445185 6.348256 6.238513 5.235419 34 H 1.083651 2.129061 3.398417 3.879996 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379841 36 H 3.941331 4.851463 4.839201 3.893136 2.683750 37 H 7.265060 8.455523 9.133455 8.777414 7.672714 38 H 8.977460 10.066374 10.546108 10.052844 9.004631 39 H 11.041125 12.021363 12.331874 11.749492 10.791316 40 H 9.894620 10.590930 10.412872 9.552589 8.817900 41 H 7.491158 8.275791 8.192092 7.338507 6.480726 42 H 4.065613 5.019726 5.101872 4.180161 2.924758 43 H 4.458498 5.693375 6.158409 5.493571 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789656 2.423052 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470768 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220976 5.985516 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471139 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163579 3.795285 2.477413 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597046 7.809204 9.853328 10.012247 11.356743 33 H 4.650646 5.280671 6.621986 7.226286 8.671587 34 H 3.871152 4.583448 6.218028 6.559854 7.927873 35 H 6.001874 7.050684 9.126733 8.863389 9.893390 36 H 1.085297 2.090257 4.458418 3.868477 4.926335 37 H 4.836128 3.486095 1.081721 2.238672 2.942567 38 H 6.206458 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057717 4.652330 3.404218 40 H 6.952540 6.189784 5.916058 4.624014 3.405215 41 H 4.474655 3.774765 4.069524 2.667300 2.148976 42 H 2.696265 3.896513 6.103118 5.912490 7.107369 43 H 2.774750 3.498387 5.227474 5.401940 6.716471 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495590 13.745718 13.962550 12.959625 11.630332 33 H 9.524566 10.875769 11.432068 10.739864 9.370664 34 H 8.925856 10.206812 10.590834 9.772325 8.428684 35 H 11.131245 12.154763 12.072722 10.946677 9.804967 36 H 6.253653 7.325373 7.313210 6.220971 4.921851 37 H 2.885789 4.219178 5.267761 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313272 9.463171 9.570184 8.548659 7.261362 43 H 7.728362 8.978149 9.333062 8.520557 7.195136 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850759 4.163917 0.000000 34 H 11.976938 5.218765 3.846258 0.000000 35 H 13.277860 6.134415 7.332256 4.261878 0.000000 36 H 8.630443 6.780960 5.428343 4.509914 5.819171 37 H 6.599378 10.693910 7.232795 6.964305 10.051218 38 H 4.576850 12.497811 9.255635 8.835320 11.406515 39 H 2.671842 14.632235 11.594163 11.015829 13.117188 40 H 2.674211 13.300916 11.368303 10.294094 11.072110 41 H 4.594478 10.880474 8.940852 7.885366 8.953276 42 H 10.893360 4.585137 3.830339 4.538539 6.140805 43 H 10.707477 5.131678 2.760711 4.516375 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536993 0.000000 38 H 6.609813 2.212511 0.000000 39 H 8.326941 4.660920 2.451281 0.000000 40 H 6.544377 6.333047 4.960388 4.305216 0.000000 41 H 4.111600 4.802831 4.302178 4.958979 2.478975 42 H 2.670455 7.078039 8.488099 10.397836 8.884571 43 H 3.317050 6.056970 7.692608 9.801958 9.050135 41 42 43 41 H 0.000000 42 H 6.518554 0.000000 43 H 6.678985 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167026 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5964310116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2263 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3344 2674. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 0.000000062 0.000000105 2 9 -0.000001417 -0.000001308 0.000000779 3 9 -0.000001244 -0.000000107 -0.000000626 4 8 -0.000000055 -0.000000137 0.000000139 5 1 -0.000000108 -0.000000365 0.000000382 6 7 -0.000001147 0.000000015 -0.000000567 7 7 -0.000001389 0.000000049 -0.000000860 8 7 -0.000000869 0.000000193 -0.000000571 9 7 0.000000444 0.000000333 0.000000038 10 7 0.000002098 0.000000686 0.000000425 11 6 -0.000001398 0.000000003 -0.000000811 12 6 -0.000000669 0.000000092 -0.000000600 13 6 -0.000000540 0.000000251 -0.000000684 14 6 -0.000000331 -0.000000024 -0.000000255 15 6 -0.000001006 -0.000000238 -0.000000157 16 6 -0.000000991 -0.000000762 0.000000317 17 6 -0.000001376 -0.000000956 0.000000362 18 6 -0.000001575 -0.000000778 0.000000384 19 6 -0.000001729 -0.000001454 -0.000000182 20 6 -0.000001351 -0.000000170 -0.000000285 21 6 -0.000000126 0.000000036 -0.000000264 22 6 0.000000337 0.000000060 0.000000104 23 6 0.000001216 0.000000202 0.000000554 24 6 0.000000913 0.000000161 0.000000291 25 6 0.000001198 0.000000369 0.000000306 26 6 0.000001698 0.000000432 0.000000558 27 6 0.000001955 0.000000585 0.000000512 28 6 0.000001654 0.000000551 0.000000416 29 6 0.000001147 0.000000372 0.000000200 30 6 0.000000915 0.000000410 0.000000172 31 6 0.000001934 0.000000556 0.000000248 32 1 -0.000001847 -0.000000105 -0.000000906 33 1 -0.000000323 0.000000172 -0.000000381 34 1 -0.000000688 -0.000000757 0.000000429 35 1 -0.000001981 -0.000001367 0.000000388 36 1 -0.000000412 0.000000126 -0.000000299 37 1 0.000001551 0.000000231 0.000000607 38 1 0.000001976 0.000000426 0.000000563 39 1 0.000002363 0.000000608 0.000000625 40 1 0.000000929 0.000000423 0.000000046 41 1 0.000000526 0.000000273 -0.000000028 42 1 -0.000000792 0.000000357 -0.000000810 43 1 -0.000000217 0.000000492 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000063 Search for a local minimum. Step number 138 out of a maximum of 236 All quantities 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= -2.36D-11 DEPred=-1.17D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.66479929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04928 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86532 D6 -0.76280 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.263675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199662 5.353761 7.722901 2 9 0 -0.353512 7.414128 1.484363 3 9 0 2.963315 10.151450 4.811899 4 8 0 2.740260 5.924219 5.048015 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093398 1.618928 7 7 0 4.904633 8.153371 2.518825 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937392 11 6 0 5.144343 7.439318 1.434996 12 6 0 4.894509 5.982179 2.908588 13 6 0 4.423717 7.547758 4.821989 14 6 0 2.926502 7.315733 5.137599 15 6 0 2.019884 8.094274 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253631 10.187274 3.171570 20 6 0 2.052433 9.486101 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762076 5.501672 9.342431 24 6 0 1.641628 6.846401 9.726003 25 6 0 1.267528 7.319211 11.067517 26 6 0 1.062535 6.428583 12.129260 27 6 0 0.707218 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757168 9.172975 12.538523 30 6 0 1.111721 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908252 0.477494 33 1 0 4.806008 5.068095 3.477527 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315132 9.996490 1.675655 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604518 4.619035 9.947617 38 1 0 1.182146 5.359794 11.989209 39 1 0 0.550323 6.202919 14.202515 40 1 0 0.636981 10.238030 12.704098 41 1 0 1.271560 9.382208 10.465750 42 1 0 4.678252 8.595879 4.964104 43 1 0 5.011935 6.930215 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948825 4.239692 0.000000 5 H 2.791793 4.439289 4.573249 0.966435 0.000000 6 N 6.820477 5.662827 5.608120 4.195395 4.768619 7 N 6.499007 5.409683 3.608216 4.006298 4.649518 8 N 5.296961 5.476893 3.703878 2.859481 3.633451 9 N 2.600736 7.606974 4.746784 4.200823 4.255489 10 N 9.342354 14.559508 11.585992 11.711602 11.630332 11 C 7.249721 5.498134 4.849332 4.596634 5.171545 12 C 5.552902 5.623221 4.973422 3.036658 3.740200 13 C 4.263254 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021130 2.345679 3.632860 2.790348 2.478003 17 C 6.303516 1.345655 4.092857 4.176812 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807664 5.800572 2.873011 2.392943 2.693298 22 C 1.769734 6.634412 4.184113 2.862421 2.982864 23 C 1.684113 8.359572 6.602207 4.424636 4.361878 24 C 2.559647 8.498678 6.067836 4.892953 4.870499 25 C 3.989777 9.719754 7.073192 6.352114 6.306129 26 C 4.675928 10.783799 8.427128 7.294737 7.213431 27 C 6.054418 11.958024 9.442702 8.635253 8.546825 28 C 6.759910 12.173049 9.297977 9.128213 9.058861 29 C 6.313271 11.248182 8.094765 8.402070 8.362707 30 C 5.005742 9.995343 6.891820 7.019255 6.996067 31 C 8.183786 13.480162 10.542725 10.552813 10.476171 32 H 8.294704 5.790260 5.422767 5.614062 6.127057 33 H 4.989775 6.008096 5.569252 2.732525 3.433369 34 H 4.729957 2.553587 4.533170 2.448137 1.972144 35 H 8.027970 2.589722 4.539630 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374697 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813433 8.811715 7.136279 7.039046 39 H 6.739939 12.807628 10.468864 9.416920 9.311166 40 H 7.149151 11.611974 8.228374 9.035948 9.010425 41 H 4.961147 9.336997 5.951454 6.592922 6.603453 42 H 4.926022 6.230873 2.320340 3.301608 4.063022 43 H 3.913068 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429529 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304366 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881733 17 C 5.178742 4.476730 4.552788 6.588275 13.656232 18 C 5.880049 4.696405 5.041970 6.829449 13.631753 19 C 5.862074 4.229971 4.607096 6.128161 12.880220 20 C 5.190646 3.493450 3.580826 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455226 7.966729 6.810125 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289009 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492715 9.449559 3.714921 4.829027 27 C 12.602137 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899507 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570046 8.758131 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717249 5.599461 6.054672 7.747346 14.287949 36 H 6.271729 4.752495 4.176397 2.555202 9.724543 37 H 9.171799 8.863929 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423931 4.074445 5.627806 39 H 13.398862 12.620336 11.574384 5.819620 3.488078 40 H 12.666485 11.238257 10.561233 4.852356 3.491369 41 H 10.204728 8.823994 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986907 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736830 3.835185 2.397678 18 C 5.238673 5.729612 5.116702 4.363480 2.799918 19 C 5.069970 5.568480 4.443014 3.861284 2.425902 20 C 4.527614 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517958 3.572509 2.566697 3.605728 23 C 8.815993 7.171985 5.630737 4.725180 5.827949 24 C 9.020053 7.602977 5.681661 4.787967 5.746613 25 C 10.384103 9.028332 7.001455 6.157608 7.021815 26 C 11.491303 9.995204 8.120733 7.290044 8.227437 27 C 12.757795 11.318303 9.356515 8.550089 9.423760 28 C 13.023183 11.758538 9.614960 8.834608 9.578707 29 C 12.064045 10.956022 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367531 4.164737 34 H 4.490499 3.745129 3.834466 2.795863 2.181212 35 H 6.033483 6.691425 6.192931 5.447907 3.884714 36 H 5.947610 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541968 5.670634 6.789908 38 H 11.463631 9.829887 8.164803 7.335737 8.364069 39 H 13.625096 12.102622 10.237482 9.437017 10.354075 40 H 12.455591 11.497426 9.149019 8.428145 8.946261 41 H 10.016376 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476018 5.642016 6.061663 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366992 6.288570 25 C 7.823661 8.809553 9.055701 8.400712 7.402348 26 C 8.937731 9.958503 10.299224 9.716198 8.710706 27 C 10.163339 11.120280 11.369771 10.743394 9.795638 28 C 10.406223 11.262435 11.340563 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000988 9.031808 8.254254 7.358825 31 C 11.765631 12.573253 12.590063 11.849699 11.036643 32 H 4.998293 5.238405 5.487041 5.389342 5.084797 33 H 4.298370 5.445179 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265074 8.455541 9.133473 8.777426 7.672722 38 H 8.977504 10.066433 10.546165 10.052882 9.004651 39 H 11.041166 12.021419 12.331930 11.749531 10.791337 40 H 9.894612 10.590919 10.412864 9.552587 8.817901 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597046 7.809203 9.853325 10.012244 11.356740 33 H 4.650647 5.280670 6.621980 7.226280 8.671581 34 H 3.871155 4.583456 6.218043 6.559868 7.927889 35 H 6.001880 7.050695 9.126754 8.863412 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959632 11.630340 33 H 9.524548 10.875752 11.432062 10.739870 9.370671 34 H 8.925889 10.206843 10.590851 9.772326 8.428682 35 H 11.131297 12.154816 12.072754 10.946684 9.804970 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463147 9.570176 8.548669 7.261374 43 H 7.728326 8.978117 9.333050 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277894 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780960 5.428345 4.509915 5.819174 37 H 6.599374 10.693908 7.232790 6.964320 10.051240 38 H 4.576851 12.497789 9.255604 8.835366 11.406585 39 H 2.671842 14.632218 11.594139 11.015871 13.117256 40 H 2.674210 13.300931 11.368317 10.294084 11.072100 41 H 4.594478 10.880491 8.940870 7.885347 8.953251 42 H 10.893353 4.585137 3.830339 4.538536 6.140805 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670456 7.078030 8.488056 10.397802 8.884595 43 H 3.317052 6.056958 7.692551 9.801913 9.050159 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679021 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961260087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000054 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000846 0.000000158 0.000000381 2 9 -0.000001451 -0.000001381 0.000000700 3 9 -0.000001193 -0.000000121 -0.000000552 4 8 -0.000000111 -0.000000091 -0.000000006 5 1 -0.000000083 -0.000000347 0.000000332 6 7 -0.000001032 0.000000010 -0.000000644 7 7 -0.000001297 0.000000115 -0.000000830 8 7 -0.000000841 0.000000140 -0.000000720 9 7 0.000000505 0.000000218 0.000000052 10 7 0.000002090 0.000000682 0.000000419 11 6 -0.000001542 -0.000000052 -0.000000768 12 6 -0.000000729 0.000000129 -0.000000516 13 6 -0.000000619 0.000000285 -0.000000584 14 6 -0.000000443 -0.000000086 -0.000000172 15 6 -0.000000827 -0.000000469 0.000000048 16 6 -0.000000956 -0.000000773 0.000000262 17 6 -0.000001381 -0.000001016 0.000000411 18 6 -0.000001706 -0.000001022 0.000000238 19 6 -0.000001677 -0.000000823 -0.000000095 20 6 -0.000001257 -0.000000325 -0.000000255 21 6 -0.000000191 0.000000073 -0.000000164 22 6 0.000000245 0.000000062 0.000000059 23 6 0.000001132 0.000000233 0.000000321 24 6 0.000000977 0.000000227 0.000000310 25 6 0.000001216 0.000000366 0.000000264 26 6 0.000001726 0.000000436 0.000000423 27 6 0.000001931 0.000000561 0.000000511 28 6 0.000001672 0.000000504 0.000000335 29 6 0.000001155 0.000000440 0.000000209 30 6 0.000000947 0.000000312 0.000000112 31 6 0.000001915 0.000000611 0.000000383 32 1 -0.000001848 -0.000000109 -0.000000911 33 1 -0.000000329 0.000000179 -0.000000370 34 1 -0.000000714 -0.000000757 0.000000471 35 1 -0.000002051 -0.000001338 0.000000349 36 1 -0.000000416 0.000000079 -0.000000286 37 1 0.000001563 0.000000281 0.000000549 38 1 0.000001930 0.000000460 0.000000578 39 1 0.000002345 0.000000601 0.000000628 40 1 0.000000949 0.000000413 0.000000052 41 1 0.000000542 0.000000274 0.000000002 42 1 -0.000000772 0.000000360 -0.000000839 43 1 -0.000000222 0.000000503 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000829 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 0.000000022 Search for a local minimum. Step number 139 out of a maximum of 236 All quantities 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= -7.73D-12 DEPred=-1.26D-11 R= 6.12D-01 Trust test= 6.12D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.43731995D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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1.02084 D45 0.09629 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19649 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00003 -0.00003 -3.08998 D80 0.05224 -0.00000 0.00000 -0.00003 -0.00003 0.05221 D81 0.06226 -0.00000 0.00000 -0.00003 -0.00003 0.06223 D82 -3.07874 -0.00000 0.00000 -0.00003 -0.00003 -3.07877 D83 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-2.786568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199675 5.353761 7.722904 2 9 0 -0.353519 7.414115 1.484375 3 9 0 2.963310 10.151451 4.811897 4 8 0 2.740272 5.924219 5.048015 5 1 0 1.794827 5.733460 4.986841 6 7 0 5.151504 6.093404 1.618925 7 7 0 4.904628 8.153377 2.518819 8 7 0 4.749089 7.200255 3.462768 9 7 0 1.888314 7.724065 8.746886 10 7 0 -0.113416 9.155269 15.937387 11 6 0 5.144339 7.439323 1.434990 12 6 0 4.894515 5.982185 2.908585 13 6 0 4.423721 7.547765 4.821986 14 6 0 2.926508 7.315734 5.137599 15 6 0 2.019884 8.094271 4.129284 16 6 0 1.196833 7.390920 3.244511 17 6 0 0.432054 8.102554 2.332735 18 6 0 0.409440 9.498743 2.320011 19 6 0 1.253619 10.187268 3.171575 20 6 0 2.052428 9.486098 4.033086 21 6 0 2.575587 7.839579 6.472954 22 6 0 2.212805 7.118832 7.595198 23 6 0 1.762085 5.501671 9.342432 24 6 0 1.641633 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062503 6.428581 12.129251 27 6 0 0.707183 6.896655 13.383993 28 6 0 0.552438 8.273066 13.593224 29 6 0 0.757197 9.172978 12.538527 30 6 0 1.111751 8.694498 11.288482 31 6 0 0.185243 8.759837 14.886358 32 1 0 5.327075 7.908256 0.477488 33 1 0 4.806019 5.068101 3.477526 34 1 0 1.175386 6.308206 3.204903 35 1 0 -0.315149 9.996478 1.675668 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604531 4.619034 9.947618 38 1 0 1.182088 5.359791 11.989195 39 1 0 0.550262 6.202917 14.202499 40 1 0 0.637033 10.238035 12.704107 41 1 0 1.271616 9.382211 10.465761 42 1 0 4.678252 8.595886 4.964099 43 1 0 5.011944 6.930225 5.505238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048624 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439286 4.573248 0.966435 0.000000 6 N 6.820478 5.662832 5.608120 4.195393 4.768616 7 N 6.499008 5.409686 3.608216 4.006297 4.649515 8 N 5.296962 5.476896 3.703878 2.859480 3.633449 9 N 2.600736 7.606967 4.746784 4.200824 4.255489 10 N 9.342355 14.559492 11.585989 11.711603 11.630332 11 C 7.249721 5.498138 4.849332 4.596632 5.171541 12 C 5.552903 5.623225 4.973421 3.036657 3.740197 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021127 2.345679 3.632859 2.790348 2.478000 17 C 6.303512 1.345655 4.092857 4.176811 3.809728 18 C 7.041099 2.371933 3.627365 5.064780 4.817534 19 C 6.706146 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693299 22 C 1.769733 6.634408 4.184113 2.862422 2.982865 23 C 1.684113 8.359563 6.602207 4.424637 4.361877 24 C 2.559647 8.498668 6.067835 4.892954 4.870499 25 C 3.989777 9.719743 7.073191 6.352115 6.306129 26 C 4.675928 10.783774 8.427129 7.294738 7.213426 27 C 6.054419 11.957999 9.442702 8.635254 8.546821 28 C 6.759911 12.173035 9.297975 9.128214 9.058861 29 C 6.313272 11.248180 8.094761 8.402071 8.362711 30 C 5.005742 9.995344 6.891817 7.019256 6.996071 31 C 8.183787 13.480147 10.542723 10.552814 10.476170 32 H 8.294704 5.790263 5.422767 5.614060 6.127053 33 H 4.989776 6.008100 5.569252 2.732524 3.433367 34 H 4.729953 2.553587 4.533170 2.448137 1.972141 35 H 8.027965 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657039 37 H 2.417307 9.125399 7.670042 5.196106 5.087972 38 H 4.385974 10.813398 8.811717 7.136280 7.039037 39 H 6.739940 12.807595 10.468865 9.416920 9.311159 40 H 7.149152 11.611981 8.228368 9.035948 9.010431 41 H 4.961147 9.337010 5.951449 6.592923 6.603462 42 H 4.926025 6.230873 2.320338 3.301608 4.063021 43 H 3.913072 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361146 13.530786 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484687 3.304367 2.948232 4.634287 12.046077 16 C 4.468277 3.854311 3.564058 5.555652 12.881723 17 C 5.178747 4.476732 4.552791 6.588268 13.656218 18 C 5.880053 4.696408 5.041973 6.829442 13.631738 19 C 5.862078 4.229973 4.607097 6.128156 12.880208 20 C 5.190648 3.493451 3.580827 5.035038 12.104244 21 C 5.765941 4.599792 3.767502 2.378330 9.926594 22 C 6.738197 5.838306 4.849365 1.340891 8.896657 23 C 8.455228 7.966732 6.810128 2.304266 7.769151 24 C 8.866280 8.018655 7.000687 1.337840 6.855097 25 C 10.289011 9.327622 8.364664 2.436104 5.384586 26 C 11.282697 10.492724 9.449568 3.714921 4.829027 27 C 12.602144 11.715370 10.717270 4.856175 3.506357 28 C 13.011002 11.899510 11.017666 5.056971 2.591668 29 C 12.166817 10.891984 10.109216 4.213706 3.508636 30 C 10.797483 9.570042 8.758127 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286138 4.216944 3.692370 5.764243 13.110413 35 H 6.717255 5.599465 6.054676 7.747337 14.287930 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171800 8.863931 7.655340 3.341183 7.707535 38 H 11.128206 10.552225 9.423947 4.074447 5.627806 39 H 13.398872 12.620347 11.574397 5.819621 3.488078 40 H 12.666479 11.238250 10.561225 4.852355 3.491369 41 H 10.204720 8.823985 8.117615 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780513 11.986911 43 H 3.977835 3.228980 2.076943 4.571163 11.834267 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971175 3.595251 2.565387 1.398191 17 C 4.842669 4.974045 4.736830 3.835185 2.397678 18 C 5.238677 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171987 5.630740 4.725180 5.827945 24 C 9.020055 7.602979 5.681664 4.787967 5.746609 25 C 10.384105 9.028334 7.001459 6.157608 7.021810 26 C 11.491310 9.995212 8.120744 7.290045 8.227428 27 C 12.757801 11.318311 9.356525 8.550090 9.423752 28 C 13.023184 11.758540 9.614963 8.834607 9.578702 29 C 12.064042 10.956018 8.696535 7.932780 8.571660 30 C 10.720472 9.585854 7.355251 6.559550 7.241484 31 C 14.397071 13.166610 10.987511 10.229284 10.932681 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490501 3.745132 3.834467 2.795863 2.181212 35 H 6.033488 6.691430 6.192932 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541972 5.670634 6.789904 38 H 11.463643 9.829901 8.164821 7.335740 8.364059 39 H 13.625106 12.102633 10.237496 9.437018 10.354065 40 H 12.455584 11.497419 9.149010 8.428142 8.946261 41 H 10.016368 9.044141 6.719610 5.949648 6.509197 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969100 4.261261 2.989595 22 C 4.476015 5.642011 6.061658 5.468434 4.279990 23 C 6.408855 7.594039 8.192718 7.764845 6.644480 24 C 6.519516 7.596145 7.962533 7.366985 6.288566 25 C 7.823654 8.809543 9.055690 8.400704 7.402343 26 C 8.937716 9.958483 10.299203 9.716183 8.710698 27 C 10.163324 11.120260 11.369749 10.743379 9.795629 28 C 10.406214 11.262423 11.340550 10.619161 9.752828 29 C 9.473529 10.266924 10.229620 9.434776 8.609193 30 C 8.149358 9.000988 9.031806 8.254251 7.358823 31 C 11.765621 12.573240 12.590048 11.849688 11.036636 32 H 4.998294 5.238408 5.487045 5.389345 5.084798 33 H 4.298372 5.445183 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941331 4.851464 4.839202 3.893137 2.683750 37 H 7.265068 8.455533 9.133465 8.777421 7.672719 38 H 8.977484 10.066405 10.546138 10.052864 9.004642 39 H 11.041147 12.021393 12.331903 11.749512 10.791327 40 H 9.894615 10.590923 10.412867 9.552587 8.817900 41 H 7.491148 8.275778 8.192080 7.338500 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853326 10.012245 11.356742 33 H 4.650646 5.280670 6.621982 7.226282 8.671583 34 H 3.871153 4.583452 6.218036 6.559861 7.927881 35 H 6.001877 7.050690 9.126744 8.863401 9.893404 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206456 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916057 4.624014 3.405215 41 H 4.474658 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103114 5.912486 7.107365 43 H 2.774749 3.498383 5.227467 5.401933 6.716464 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495584 13.745712 13.962549 12.959629 11.630336 33 H 9.524556 10.875760 11.432065 10.739866 9.370667 34 H 8.925874 10.206828 10.590842 9.772325 8.428682 35 H 11.131272 12.154790 12.072738 10.946679 9.804967 36 H 6.253652 7.325372 7.313211 6.220974 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313258 9.463159 9.570181 8.548665 7.261368 43 H 7.728343 8.978133 9.333056 8.520562 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976947 5.218762 3.846255 0.000000 35 H 13.277876 6.134411 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599377 10.693908 7.232792 6.964313 10.051230 38 H 4.576851 12.497800 9.255618 8.835345 11.406552 39 H 2.671842 14.632226 11.594150 11.015851 13.117223 40 H 2.674210 13.300924 11.368309 10.294088 11.072103 41 H 4.594478 10.880483 8.940861 7.885355 8.953261 42 H 10.893357 4.585138 3.830339 4.538537 6.140805 43 H 10.707471 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609810 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544381 6.333044 4.960388 4.305216 0.000000 41 H 4.111605 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078035 8.488077 10.397819 8.884584 43 H 3.317051 6.056963 7.692578 9.801935 9.050147 41 42 43 41 H 0.000000 42 H 6.518571 0.000000 43 H 6.679003 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962485936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000026 -0.000015 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3239. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3239. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1946 1816. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000739 0.000000114 0.000000258 2 9 -0.000001455 -0.000001360 0.000000716 3 9 -0.000001175 -0.000000054 -0.000000548 4 8 -0.000000105 -0.000000099 0.000000115 5 1 -0.000000058 -0.000000361 0.000000370 6 7 -0.000001111 0.000000010 -0.000000622 7 7 -0.000001373 0.000000038 -0.000000816 8 7 -0.000000856 0.000000172 -0.000000640 9 7 0.000000448 0.000000175 0.000000082 10 7 0.000002098 0.000000680 0.000000415 11 6 -0.000001428 -0.000000009 -0.000000822 12 6 -0.000000701 0.000000133 -0.000000513 13 6 -0.000000528 0.000000259 -0.000000619 14 6 -0.000000415 -0.000000074 -0.000000226 15 6 -0.000000939 -0.000000396 -0.000000076 16 6 -0.000000952 -0.000000711 0.000000305 17 6 -0.000001355 -0.000001079 0.000000437 18 6 -0.000001739 -0.000001053 0.000000217 19 6 -0.000001642 -0.000000732 -0.000000099 20 6 -0.000001320 -0.000000480 -0.000000268 21 6 -0.000000173 0.000000042 -0.000000120 22 6 0.000000331 0.000000099 0.000000041 23 6 0.000001198 0.000000235 0.000000434 24 6 0.000000954 0.000000279 0.000000204 25 6 0.000001206 0.000000342 0.000000296 26 6 0.000001724 0.000000444 0.000000479 27 6 0.000001963 0.000000515 0.000000488 28 6 0.000001665 0.000000528 0.000000359 29 6 0.000001157 0.000000425 0.000000148 30 6 0.000000921 0.000000362 0.000000146 31 6 0.000001906 0.000000607 0.000000376 32 1 -0.000001846 -0.000000103 -0.000000918 33 1 -0.000000323 0.000000181 -0.000000387 34 1 -0.000000702 -0.000000734 0.000000437 35 1 -0.000002029 -0.000001324 0.000000344 36 1 -0.000000408 0.000000053 -0.000000306 37 1 0.000001567 0.000000280 0.000000568 38 1 0.000001952 0.000000458 0.000000574 39 1 0.000002349 0.000000603 0.000000636 40 1 0.000000938 0.000000422 0.000000054 41 1 0.000000532 0.000000263 0.000000002 42 1 -0.000000790 0.000000341 -0.000000825 43 1 -0.000000227 0.000000512 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 140 out of a maximum of 236 All quantities 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= -5.00D-12 DEPred=-2.79D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.38506644D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19649 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08998 0.00000 0.00000 0.00003 0.00003 -3.08995 D80 0.05221 0.00000 0.00000 0.00003 0.00003 0.05224 D81 0.06223 0.00000 0.00000 0.00003 0.00003 0.06226 D82 -3.07877 0.00000 0.00000 0.00003 0.00003 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.249536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353761 7.722902 2 9 0 -0.353512 7.414127 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740261 5.924220 5.048014 5 1 0 1.794816 5.733464 4.986840 6 7 0 5.151502 6.093398 1.618928 7 7 0 4.904632 8.153371 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439317 1.434995 12 6 0 4.894509 5.982179 2.908588 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409452 9.498752 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486101 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212798 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062533 6.428582 12.129260 27 6 0 0.707216 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757170 9.172975 12.538523 30 6 0 1.111722 8.694496 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327083 7.908251 0.477494 33 1 0 4.806008 5.068095 3.477527 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315133 9.996490 1.675656 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182143 5.359794 11.989208 39 1 0 0.550319 6.202919 14.202514 40 1 0 0.636984 10.238030 12.704098 41 1 0 1.271564 9.382208 10.465751 42 1 0 4.678251 8.595880 4.964104 43 1 0 5.011936 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439288 4.573249 0.966435 0.000000 6 N 6.820477 5.662828 5.608121 4.195395 4.768619 7 N 6.499007 5.409683 3.608217 4.006298 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606974 4.746784 4.200824 4.255489 10 N 9.342354 14.559507 11.585991 11.711602 11.630333 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036658 3.740199 13 C 4.263254 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021130 2.345679 3.632860 2.790348 2.478003 17 C 6.303516 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634412 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719754 7.073191 6.352114 6.306129 26 C 4.675927 10.783798 8.427128 7.294737 7.213431 27 C 6.054418 11.958023 9.442702 8.635253 8.546825 28 C 6.759910 12.173048 9.297977 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480161 10.542725 10.552813 10.476171 32 H 8.294704 5.790260 5.422768 5.614062 6.127056 33 H 4.989773 6.008096 5.569252 2.732525 3.433369 34 H 4.729957 2.553587 4.533170 2.448136 1.972144 35 H 8.027970 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813431 8.811715 7.136279 7.039045 39 H 6.739939 12.807626 10.468863 9.416920 9.311166 40 H 7.149151 11.611975 8.228373 9.035948 9.010426 41 H 4.961147 9.336998 5.951453 6.592923 6.603454 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913068 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552789 6.588275 13.656231 18 C 5.880050 4.696406 5.041971 6.829448 13.631752 19 C 5.862075 4.229972 4.607096 6.128161 12.880219 20 C 5.190647 3.493450 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455226 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289009 9.327620 8.364662 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602137 11.715363 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570046 8.758131 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747345 14.287948 36 H 6.271729 4.752495 4.176397 2.555202 9.724543 37 H 9.171798 8.863928 7.655337 3.341183 7.707533 38 H 11.128194 10.552212 9.423932 4.074445 5.627806 39 H 13.398862 12.620337 11.574385 5.819620 3.488078 40 H 12.666485 11.238257 10.561232 4.852356 3.491369 41 H 10.204728 8.823994 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517958 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630737 4.725180 5.827949 24 C 9.020053 7.602977 5.681661 4.787967 5.746613 25 C 10.384103 9.028331 7.001456 6.157608 7.021815 26 C 11.491303 9.995204 8.120734 7.290044 8.227436 27 C 12.757795 11.318303 9.356515 8.550089 9.423759 28 C 13.023183 11.758538 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932686 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888607 6.541968 5.670634 6.789907 38 H 11.463632 9.829887 8.164804 7.335737 8.364069 39 H 13.625097 12.102622 10.237482 9.437017 10.354075 40 H 12.455591 11.497426 9.149019 8.428145 8.946261 41 H 10.016376 9.044149 6.719622 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669617 4.969102 4.261262 2.989596 22 C 4.476018 5.642016 6.061662 5.468437 4.279992 23 C 6.408861 7.594046 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288569 25 C 7.823661 8.809553 9.055701 8.400712 7.402347 26 C 8.937730 9.958502 10.299223 9.716196 8.710705 27 C 10.163338 11.120279 11.369769 10.743393 9.795637 28 C 10.406223 11.262435 11.340562 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765630 12.573253 12.590062 11.849698 11.036642 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298370 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265074 8.455541 9.133473 8.777426 7.672722 38 H 8.977503 10.066431 10.546164 10.052880 9.004650 39 H 11.041165 12.021418 12.331928 11.749530 10.791336 40 H 9.894612 10.590919 10.412865 9.552587 8.817901 41 H 7.491141 8.275769 8.192072 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621979 7.226280 8.671580 34 H 3.871154 4.583456 6.218042 6.559868 7.927888 35 H 6.001879 7.050695 9.126753 8.863411 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103110 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495578 13.745707 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432062 10.739869 9.370670 34 H 8.925888 10.206842 10.590850 9.772326 8.428682 35 H 11.131296 12.154814 12.072753 10.946684 9.804969 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313246 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978118 9.333051 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277893 6.134406 7.332251 4.261878 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232789 6.964320 10.051239 38 H 4.576851 12.497789 9.255604 8.835365 11.406583 39 H 2.671842 14.632218 11.594138 11.015869 13.117254 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885348 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140805 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670456 7.078031 8.488057 10.397803 8.884594 43 H 3.317052 6.056958 7.692552 9.801914 9.050158 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679019 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961404281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000024 0.000014 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2527. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2027 745. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2527. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3187 1092. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000805 0.000000133 0.000000331 2 9 -0.000001454 -0.000001374 0.000000700 3 9 -0.000001207 -0.000000104 -0.000000569 4 8 -0.000000099 -0.000000104 0.000000036 5 1 -0.000000086 -0.000000355 0.000000344 6 7 -0.000001061 0.000000002 -0.000000633 7 7 -0.000001326 0.000000076 -0.000000821 8 7 -0.000000841 0.000000156 -0.000000702 9 7 0.000000492 0.000000194 0.000000043 10 7 0.000002098 0.000000677 0.000000405 11 6 -0.000001504 -0.000000016 -0.000000784 12 6 -0.000000721 0.000000133 -0.000000502 13 6 -0.000000596 0.000000271 -0.000000608 14 6 -0.000000429 -0.000000041 -0.000000169 15 6 -0.000000857 -0.000000455 0.000000005 16 6 -0.000000946 -0.000000743 0.000000300 17 6 -0.000001386 -0.000001027 0.000000408 18 6 -0.000001728 -0.000001054 0.000000219 19 6 -0.000001682 -0.000000751 -0.000000108 20 6 -0.000001240 -0.000000400 -0.000000229 21 6 -0.000000185 0.000000048 -0.000000169 22 6 0.000000273 0.000000095 0.000000067 23 6 0.000001164 0.000000231 0.000000366 24 6 0.000000963 0.000000251 0.000000273 25 6 0.000001211 0.000000363 0.000000273 26 6 0.000001720 0.000000448 0.000000446 27 6 0.000001940 0.000000550 0.000000506 28 6 0.000001673 0.000000509 0.000000340 29 6 0.000001158 0.000000426 0.000000190 30 6 0.000000943 0.000000319 0.000000125 31 6 0.000001905 0.000000612 0.000000393 32 1 -0.000001846 -0.000000108 -0.000000915 33 1 -0.000000326 0.000000173 -0.000000378 34 1 -0.000000710 -0.000000758 0.000000455 35 1 -0.000002034 -0.000001331 0.000000356 36 1 -0.000000414 0.000000069 -0.000000292 37 1 0.000001563 0.000000277 0.000000557 38 1 0.000001937 0.000000452 0.000000577 39 1 0.000002344 0.000000604 0.000000632 40 1 0.000000945 0.000000420 0.000000057 41 1 0.000000540 0.000000273 -0.000000001 42 1 -0.000000776 0.000000355 -0.000000833 43 1 -0.000000221 0.000000504 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000011 Search for a local minimum. Step number 141 out of a maximum of 236 All quantities 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= 2.50D-11 DEPred=-2.25D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.73416992D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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1.02084 D45 0.09629 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19649 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-9.705941D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484371 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740268 5.924219 5.048015 5 1 0 1.794823 5.733461 4.986840 6 7 0 5.151504 6.093401 1.618926 7 7 0 4.904630 8.153374 2.518821 8 7 0 4.749088 7.200253 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155267 15.937389 11 6 0 5.144340 7.439320 1.434992 12 6 0 4.894513 5.982183 2.908587 13 6 0 4.423719 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244508 17 6 0 0.432057 8.102557 2.332732 18 6 0 0.409444 9.498747 2.320008 19 6 0 1.253623 10.187270 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062514 6.428582 12.129254 27 6 0 0.707194 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757187 9.172977 12.538526 30 6 0 1.111741 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327078 7.908254 0.477490 33 1 0 4.806015 5.068099 3.477527 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315144 9.996482 1.675665 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182107 5.359792 11.989200 39 1 0 0.550282 6.202917 14.202504 40 1 0 0.637015 10.238033 12.704104 41 1 0 1.271597 9.382210 10.465758 42 1 0 4.678252 8.595884 4.964100 43 1 0 5.011941 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296961 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606970 4.746784 4.200824 4.255489 10 N 9.342355 14.559497 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359566 6.602207 4.424637 4.361878 24 C 2.559647 8.498672 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783782 8.427128 7.294738 7.213428 27 C 6.054419 11.958007 9.442702 8.635253 8.546822 28 C 6.759911 12.173039 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476170 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989775 6.008099 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125403 7.670042 5.196106 5.087973 38 H 4.385973 10.813410 8.811716 7.136280 7.039040 39 H 6.739939 12.807606 10.468864 9.416920 9.311162 40 H 7.149152 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337006 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555653 12.881726 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880053 4.696408 5.041972 6.829444 13.631742 19 C 5.862078 4.229973 4.607097 6.128157 12.880211 20 C 5.190648 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436104 5.384585 26 C 11.282694 10.492721 9.449565 3.714921 4.829027 27 C 12.602141 11.715367 10.717267 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286137 4.216943 3.692370 5.764245 13.110415 35 H 6.717254 5.599464 6.054675 7.747340 14.287936 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128201 10.552220 9.423942 4.074446 5.627806 39 H 13.398868 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238252 10.561227 4.852355 3.491369 41 H 10.204723 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605726 23 C 8.815994 7.171986 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491307 9.995209 8.120741 7.290045 8.227431 27 C 12.757799 11.318308 9.356521 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696537 7.932781 8.571661 30 C 10.720473 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463639 9.829896 8.164815 7.335739 8.364062 39 H 13.625103 12.102629 10.237491 9.437018 10.354068 40 H 12.455587 11.497421 9.149013 8.428143 8.946261 41 H 10.016371 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192721 7.764847 6.644481 24 C 6.519519 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055694 8.400706 7.402344 26 C 8.937721 9.958490 10.299210 9.716187 8.710700 27 C 10.163329 11.120266 11.369756 10.743383 9.795632 28 C 10.406217 11.262427 11.340553 10.619164 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765624 12.573244 12.590052 11.849691 11.036638 32 H 4.998294 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265070 8.455536 9.133468 8.777422 7.672720 38 H 8.977490 10.066414 10.546147 10.052869 9.004645 39 H 11.041153 12.021401 12.331911 11.749518 10.791330 40 H 9.894613 10.590921 10.412865 9.552586 8.817900 41 H 7.491145 8.275774 8.192077 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871153 4.583454 6.218038 6.559864 7.927884 35 H 6.001878 7.050692 9.126747 8.863404 9.893408 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103112 5.912484 7.107363 43 H 2.774749 3.498382 5.227464 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959630 11.630338 33 H 9.524553 10.875757 11.432063 10.739867 9.370668 34 H 8.925879 10.206833 10.590845 9.772325 8.428682 35 H 11.131280 12.154798 12.072742 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570179 8.548667 7.261371 43 H 7.728337 8.978128 9.333054 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218761 3.846254 0.000000 35 H 13.277881 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693908 7.232791 6.964316 10.051233 38 H 4.576851 12.497796 9.255613 8.835352 11.406562 39 H 2.671842 14.632224 11.594146 11.015857 13.117233 40 H 2.674210 13.300926 11.368311 10.294086 11.072101 41 H 4.594478 10.880485 8.940864 7.885353 8.953257 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544382 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488070 10.397813 8.884588 43 H 3.317051 6.056961 7.692569 9.801928 9.050151 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962086200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3225. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3308 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2518 1781. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000753 0.000000120 0.000000270 2 9 -0.000001450 -0.000001360 0.000000721 3 9 -0.000001207 -0.000000085 -0.000000573 4 8 -0.000000109 -0.000000121 0.000000090 5 1 -0.000000059 -0.000000352 0.000000364 6 7 -0.000001102 0.000000008 -0.000000614 7 7 -0.000001359 0.000000061 -0.000000829 8 7 -0.000000857 0.000000170 -0.000000641 9 7 0.000000461 0.000000180 0.000000060 10 7 0.000002097 0.000000681 0.000000417 11 6 -0.000001446 -0.000000016 -0.000000811 12 6 -0.000000700 0.000000119 -0.000000534 13 6 -0.000000542 0.000000266 -0.000000616 14 6 -0.000000422 -0.000000070 -0.000000168 15 6 -0.000000904 -0.000000385 -0.000000049 16 6 -0.000000966 -0.000000739 0.000000289 17 6 -0.000001382 -0.000001073 0.000000408 18 6 -0.000001738 -0.000001060 0.000000215 19 6 -0.000001643 -0.000000728 -0.000000091 20 6 -0.000001272 -0.000000433 -0.000000236 21 6 -0.000000180 0.000000042 -0.000000125 22 6 0.000000328 0.000000112 0.000000026 23 6 0.000001191 0.000000236 0.000000420 24 6 0.000000952 0.000000264 0.000000231 25 6 0.000001208 0.000000341 0.000000292 26 6 0.000001721 0.000000443 0.000000474 27 6 0.000001958 0.000000522 0.000000489 28 6 0.000001667 0.000000531 0.000000356 29 6 0.000001157 0.000000424 0.000000160 30 6 0.000000924 0.000000360 0.000000148 31 6 0.000001908 0.000000603 0.000000369 32 1 -0.000001847 -0.000000105 -0.000000914 33 1 -0.000000324 0.000000181 -0.000000385 34 1 -0.000000702 -0.000000748 0.000000442 35 1 -0.000002030 -0.000001323 0.000000346 36 1 -0.000000410 0.000000052 -0.000000305 37 1 0.000001566 0.000000278 0.000000566 38 1 0.000001949 0.000000457 0.000000574 39 1 0.000002348 0.000000603 0.000000634 40 1 0.000000941 0.000000418 0.000000054 41 1 0.000000535 0.000000266 -0.000000001 42 1 -0.000000787 0.000000346 -0.000000828 43 1 -0.000000227 0.000000511 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000008 Search for a local minimum. Step number 142 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.15099976D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19649 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10824 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00002 0.00002 -3.08996 D80 0.05222 0.00000 0.00000 0.00002 0.00002 0.05223 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06225 D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.921154D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199665 5.353761 7.722902 2 9 0 -0.353512 7.414127 1.484364 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740261 5.924220 5.048014 5 1 0 1.794816 5.733464 4.986840 6 7 0 5.151502 6.093398 1.618928 7 7 0 4.904632 8.153371 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888310 7.724066 8.746886 10 7 0 -0.113408 9.155265 15.937392 11 6 0 5.144342 7.439317 1.434995 12 6 0 4.894510 5.982179 2.908588 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129281 16 6 0 1.196835 7.390926 3.244505 17 6 0 0.432061 8.102562 2.332727 18 6 0 0.409451 9.498752 2.320003 19 6 0 1.253629 10.187273 3.171571 20 6 0 2.052433 9.486101 4.033084 21 6 0 2.575582 7.839579 6.472954 22 6 0 2.212798 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062532 6.428582 12.129259 27 6 0 0.707214 6.896656 13.384001 28 6 0 0.552441 8.273064 13.593227 29 6 0 0.757171 9.172975 12.538523 30 6 0 1.111724 8.694496 11.288477 31 6 0 0.185249 8.759834 14.886361 32 1 0 5.327083 7.908251 0.477493 33 1 0 4.806009 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204897 35 1 0 -0.315134 9.996489 1.675657 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604521 4.619035 9.947617 38 1 0 1.182140 5.359794 11.989208 39 1 0 0.550316 6.202918 14.202513 40 1 0 0.636986 10.238030 12.704099 41 1 0 1.271566 9.382208 10.465752 42 1 0 4.678251 8.595880 4.964103 43 1 0 5.011936 6.930217 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239692 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662828 5.608121 4.195394 4.768618 7 N 6.499007 5.409683 3.608217 4.006297 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606974 4.746784 4.200824 4.255489 10 N 9.342354 14.559506 11.585991 11.711602 11.630332 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623222 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021130 2.345679 3.632860 2.790348 2.478003 17 C 6.303516 1.345655 4.092857 4.176811 3.809730 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634412 4.184112 2.862421 2.982865 23 C 1.684113 8.359571 6.602207 4.424637 4.361878 24 C 2.559647 8.498677 6.067835 4.892953 4.870500 25 C 3.989777 9.719754 7.073191 6.352114 6.306129 26 C 4.675927 10.783797 8.427128 7.294737 7.213431 27 C 6.054418 11.958022 9.442702 8.635253 8.546825 28 C 6.759910 12.173047 9.297976 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996068 31 C 8.183786 13.480160 10.542724 10.552813 10.476171 32 H 8.294703 5.790260 5.422769 5.614061 6.127056 33 H 4.989773 6.008096 5.569252 2.732524 3.433368 34 H 4.729957 2.553587 4.533170 2.448136 1.972144 35 H 8.027970 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813429 8.811715 7.136279 7.039045 39 H 6.739939 12.807625 10.468863 9.416920 9.311165 40 H 7.149151 11.611975 8.228372 9.035948 9.010426 41 H 4.961147 9.336999 5.951453 6.592923 6.603454 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913068 6.722326 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675916 12.112876 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046082 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552789 6.588274 13.656230 18 C 5.880050 4.696406 5.041971 6.829448 13.631751 19 C 5.862076 4.229972 4.607096 6.128161 12.880218 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289009 9.327620 8.364662 2.436105 5.384585 26 C 11.282690 10.492716 9.449560 3.714921 4.829027 27 C 12.602137 11.715363 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166819 10.891988 10.109219 4.213707 3.508636 30 C 10.797485 9.570046 8.758131 2.829223 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286135 4.216942 3.692368 5.764248 13.110420 35 H 6.717250 5.599462 6.054673 7.747345 14.287947 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863928 7.655337 3.341183 7.707533 38 H 11.128194 10.552212 9.423933 4.074445 5.627806 39 H 13.398862 12.620338 11.574386 5.819620 3.488078 40 H 12.666484 11.238257 10.561232 4.852356 3.491369 41 H 10.204727 8.823994 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974042 4.736829 3.835185 2.397678 18 C 5.238674 5.729613 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517958 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630737 4.725180 5.827949 24 C 9.020053 7.602977 5.681661 4.787967 5.746613 25 C 10.384103 9.028331 7.001456 6.157608 7.021814 26 C 11.491303 9.995204 8.120734 7.290044 8.227436 27 C 12.757795 11.318303 9.356516 8.550089 9.423759 28 C 13.023183 11.758538 9.614960 8.834608 9.578706 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585857 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932686 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745129 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789907 38 H 11.463632 9.829888 8.164805 7.335737 8.364068 39 H 13.625097 12.102623 10.237483 9.437017 10.354074 40 H 12.455591 11.497425 9.149018 8.428144 8.946261 41 H 10.016376 9.044149 6.719622 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669617 4.969102 4.261262 2.989596 22 C 4.476018 5.642016 6.061662 5.468437 4.279992 23 C 6.408861 7.594046 8.192726 7.764851 6.644483 24 C 6.519522 7.596152 7.962542 7.366991 6.288569 25 C 7.823661 8.809552 9.055700 8.400711 7.402347 26 C 8.937729 9.958501 10.299222 9.716196 8.710705 27 C 10.163337 11.120278 11.369768 10.743392 9.795636 28 C 10.406222 11.262434 11.340562 10.619170 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609195 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765630 12.573252 12.590061 11.849698 11.036642 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298370 5.445180 6.348252 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851466 4.839204 3.893138 2.683751 37 H 7.265074 8.455541 9.133473 8.777426 7.672722 38 H 8.977502 10.066430 10.546162 10.052880 9.004650 39 H 11.041164 12.021417 12.331927 11.749529 10.791336 40 H 9.894612 10.590919 10.412865 9.552587 8.817901 41 H 7.491141 8.275769 8.192072 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621979 7.226279 8.671580 34 H 3.871154 4.583456 6.218042 6.559867 7.927888 35 H 6.001879 7.050695 9.126753 8.863411 9.893416 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103110 5.912482 7.107361 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495578 13.745707 13.962548 12.959632 11.630340 33 H 9.524547 10.875752 11.432061 10.739868 9.370670 34 H 8.925888 10.206842 10.590850 9.772326 8.428682 35 H 11.131295 12.154813 12.072752 10.946683 9.804969 36 H 6.253651 7.325371 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313247 9.463149 9.570177 8.548669 7.261374 43 H 7.728327 8.978118 9.333051 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976954 5.218760 3.846251 0.000000 35 H 13.277892 6.134407 7.332251 4.261878 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599375 10.693907 7.232789 6.964320 10.051239 38 H 4.576851 12.497790 9.255604 8.835364 11.406581 39 H 2.671842 14.632219 11.594139 11.015869 13.117252 40 H 2.674210 13.300930 11.368315 10.294085 11.072100 41 H 4.594478 10.880490 8.940868 7.885348 8.953252 42 H 10.893354 4.585137 3.830339 4.538536 6.140805 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544385 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488059 10.397804 8.884594 43 H 3.317052 6.056958 7.692553 9.801915 9.050158 41 42 43 41 H 0.000000 42 H 6.518585 0.000000 43 H 6.679018 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961525196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2802 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2828 1267. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000787 0.000000135 0.000000338 2 9 -0.000001454 -0.000001372 0.000000703 3 9 -0.000001185 -0.000000077 -0.000000551 4 8 -0.000000104 -0.000000097 0.000000056 5 1 -0.000000084 -0.000000365 0.000000346 6 7 -0.000001071 -0.000000000 -0.000000634 7 7 -0.000001337 0.000000054 -0.000000814 8 7 -0.000000843 0.000000163 -0.000000691 9 7 0.000000491 0.000000181 0.000000019 10 7 0.000002097 0.000000678 0.000000409 11 6 -0.000001489 -0.000000007 -0.000000791 12 6 -0.000000716 0.000000141 -0.000000499 13 6 -0.000000586 0.000000265 -0.000000612 14 6 -0.000000427 -0.000000003 -0.000000163 15 6 -0.000000881 -0.000000495 -0.000000016 16 6 -0.000000929 -0.000000714 0.000000318 17 6 -0.000001377 -0.000001041 0.000000419 18 6 -0.000001754 -0.000001116 0.000000198 19 6 -0.000001693 -0.000000611 -0.000000131 20 6 -0.000001241 -0.000000504 -0.000000214 21 6 -0.000000189 0.000000026 -0.000000157 22 6 0.000000284 0.000000111 0.000000071 23 6 0.000001178 0.000000214 0.000000351 24 6 0.000000965 0.000000269 0.000000245 25 6 0.000001210 0.000000366 0.000000277 26 6 0.000001711 0.000000434 0.000000483 27 6 0.000001934 0.000000597 0.000000517 28 6 0.000001665 0.000000514 0.000000371 29 6 0.000001153 0.000000395 0.000000222 30 6 0.000000938 0.000000352 0.000000134 31 6 0.000001926 0.000000585 0.000000319 32 1 -0.000001846 -0.000000107 -0.000000918 33 1 -0.000000324 0.000000174 -0.000000380 34 1 -0.000000709 -0.000000747 0.000000450 35 1 -0.000002030 -0.000001324 0.000000356 36 1 -0.000000411 0.000000054 -0.000000297 37 1 0.000001563 0.000000278 0.000000561 38 1 0.000001938 0.000000448 0.000000571 39 1 0.000002344 0.000000606 0.000000618 40 1 0.000000950 0.000000415 0.000000050 41 1 0.000000544 0.000000268 -0.000000003 42 1 -0.000000776 0.000000346 -0.000000833 43 1 -0.000000221 0.000000507 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000016 Search for a local minimum. Step number 143 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.26301213D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 -0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06225 -0.00000 0.00000 -0.00002 -0.00002 0.06223 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-1.914411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199675 5.353761 7.722903 2 9 0 -0.353520 7.414116 1.484376 3 9 0 2.963311 10.151450 4.811897 4 8 0 2.740272 5.924219 5.048015 5 1 0 1.794827 5.733460 4.986841 6 7 0 5.151504 6.093404 1.618925 7 7 0 4.904629 8.153376 2.518819 8 7 0 4.749089 7.200255 3.462767 9 7 0 1.888314 7.724065 8.746886 10 7 0 -0.113415 9.155269 15.937387 11 6 0 5.144339 7.439323 1.434990 12 6 0 4.894515 5.982185 2.908585 13 6 0 4.423721 7.547764 4.821986 14 6 0 2.926508 7.315734 5.137599 15 6 0 2.019884 8.094271 4.129284 16 6 0 1.196833 7.390921 3.244511 17 6 0 0.432054 8.102554 2.332736 18 6 0 0.409440 9.498744 2.320012 19 6 0 1.253619 10.187268 3.171576 20 6 0 2.052428 9.486098 4.033086 21 6 0 2.575587 7.839579 6.472955 22 6 0 2.212805 7.118831 7.595198 23 6 0 1.762084 5.501671 9.342432 24 6 0 1.641633 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062504 6.428581 12.129252 27 6 0 0.707184 6.896656 13.383993 28 6 0 0.552438 8.273066 13.593224 29 6 0 0.757196 9.172978 12.538527 30 6 0 1.111750 8.694498 11.288482 31 6 0 0.185243 8.759837 14.886357 32 1 0 5.327075 7.908256 0.477488 33 1 0 4.806019 5.068101 3.477525 34 1 0 1.175386 6.308206 3.204903 35 1 0 -0.315149 9.996478 1.675669 36 1 0 2.591969 8.917316 6.599776 37 1 0 1.604530 4.619034 9.947618 38 1 0 1.182089 5.359791 11.989195 39 1 0 0.550264 6.202917 14.202499 40 1 0 0.637031 10.238035 12.704106 41 1 0 1.271614 9.382211 10.465761 42 1 0 4.678252 8.595886 4.964099 43 1 0 5.011944 6.930224 5.505237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048624 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439286 4.573248 0.966435 0.000000 6 N 6.820478 5.662832 5.608120 4.195394 4.768616 7 N 6.499009 5.409686 3.608216 4.006297 4.649515 8 N 5.296963 5.476896 3.703878 2.859480 3.633449 9 N 2.600736 7.606967 4.746783 4.200824 4.255489 10 N 9.342355 14.559492 11.585989 11.711602 11.630332 11 C 7.249722 5.498138 4.849332 4.596632 5.171541 12 C 5.552904 5.623226 4.973421 3.036657 3.740197 13 C 4.263256 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021127 2.345679 3.632859 2.790348 2.478000 17 C 6.303511 1.345655 4.092857 4.176811 3.809728 18 C 7.041098 2.371933 3.627365 5.064780 4.817534 19 C 6.706146 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634407 4.184112 2.862422 2.982865 23 C 1.684113 8.359562 6.602207 4.424637 4.361878 24 C 2.559647 8.498668 6.067835 4.892954 4.870500 25 C 3.989777 9.719742 7.073190 6.352115 6.306129 26 C 4.675928 10.783774 8.427128 7.294738 7.213427 27 C 6.054419 11.957999 9.442702 8.635253 8.546821 28 C 6.759911 12.173034 9.297975 9.128214 9.058861 29 C 6.313272 11.248180 8.094761 8.402071 8.362711 30 C 5.005742 9.995343 6.891816 7.019256 6.996072 31 C 8.183786 13.480146 10.542722 10.552814 10.476171 32 H 8.294705 5.790264 5.422767 5.614060 6.127053 33 H 4.989776 6.008100 5.569252 2.732524 3.433368 34 H 4.729953 2.553587 4.533170 2.448137 1.972141 35 H 8.027964 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125399 7.670041 5.196106 5.087973 38 H 4.385974 10.813398 8.811717 7.136280 7.039037 39 H 6.739940 12.807595 10.468864 9.416920 9.311160 40 H 7.149152 11.611979 8.228368 9.035948 9.010432 41 H 4.961147 9.337009 5.951448 6.592923 6.603462 42 H 4.926025 6.230873 2.320338 3.301608 4.063021 43 H 3.913072 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361146 13.530786 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484688 3.304367 2.948232 4.634286 12.046077 16 C 4.468277 3.854311 3.564058 5.555651 12.881723 17 C 5.178747 4.476732 4.552791 6.588268 13.656218 18 C 5.880054 4.696409 5.041973 6.829441 13.631737 19 C 5.862078 4.229974 4.607098 6.128155 12.880207 20 C 5.190648 3.493451 3.580827 5.035037 12.104243 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455228 7.966732 6.810128 2.304266 7.769151 24 C 8.866280 8.018655 7.000687 1.337840 6.855097 25 C 10.289011 9.327622 8.364664 2.436104 5.384585 26 C 11.282697 10.492724 9.449568 3.714921 4.829027 27 C 12.602144 11.715369 10.717270 4.856175 3.506357 28 C 13.011002 11.899509 11.017666 5.056971 2.591668 29 C 12.166817 10.891984 10.109217 4.213706 3.508636 30 C 10.797483 9.570043 8.758128 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286139 4.216944 3.692371 5.764243 13.110412 35 H 6.717255 5.599465 6.054676 7.747337 14.287930 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171800 8.863931 7.655340 3.341183 7.707535 38 H 11.128206 10.552224 9.423947 4.074447 5.627806 39 H 13.398872 12.620347 11.574397 5.819621 3.488078 40 H 12.666479 11.238250 10.561225 4.852355 3.491369 41 H 10.204720 8.823985 8.117616 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780513 11.986911 43 H 3.977835 3.228980 2.076943 4.571163 11.834267 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342753 3.971175 3.595251 2.565387 1.398191 17 C 4.842669 4.974045 4.736830 3.835185 2.397678 18 C 5.238677 5.729616 5.116702 4.363480 2.799918 19 C 5.069974 5.568484 4.443015 3.861284 2.425903 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605725 23 C 8.815995 7.171987 5.630741 4.725180 5.827945 24 C 9.020055 7.602979 5.681664 4.787967 5.746609 25 C 10.384105 9.028334 7.001459 6.157608 7.021810 26 C 11.491310 9.995212 8.120744 7.290045 8.227428 27 C 12.757801 11.318311 9.356525 8.550090 9.423751 28 C 13.023184 11.758540 9.614963 8.834607 9.578701 29 C 12.064042 10.956019 8.696536 7.932781 8.571660 30 C 10.720472 9.585855 7.355251 6.559550 7.241484 31 C 14.397071 13.166610 10.987511 10.229284 10.932681 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490502 3.745132 3.834468 2.795863 2.181212 35 H 6.033488 6.691430 6.192932 5.447907 3.884714 36 H 5.947611 5.248009 2.896813 2.194298 2.666086 37 H 9.641011 7.888610 6.541972 5.670634 6.789904 38 H 11.463643 9.829901 8.164821 7.335740 8.364059 39 H 13.625106 12.102633 10.237496 9.437018 10.354065 40 H 12.455585 11.497420 9.149011 8.428142 8.946261 41 H 10.016368 9.044141 6.719611 5.949648 6.509196 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969100 4.261261 2.989595 22 C 4.476014 5.642011 6.061658 5.468434 4.279989 23 C 6.408855 7.594038 8.192718 7.764845 6.644480 24 C 6.519516 7.596144 7.962533 7.366985 6.288566 25 C 7.823653 8.809542 9.055690 8.400703 7.402342 26 C 8.937716 9.958483 10.299203 9.716183 8.710698 27 C 10.163324 11.120259 11.369749 10.743378 9.795629 28 C 10.406214 11.262423 11.340549 10.619160 9.752828 29 C 9.473529 10.266923 10.229619 9.434775 8.609192 30 C 8.149357 9.000987 9.031805 8.254250 7.358822 31 C 11.765621 12.573240 12.590047 11.849687 11.036636 32 H 4.998294 5.238408 5.487046 5.389346 5.084799 33 H 4.298373 5.445183 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893137 2.683750 37 H 7.265068 8.455533 9.133465 8.777420 7.672718 38 H 8.977484 10.066405 10.546138 10.052863 9.004642 39 H 11.041146 12.021393 12.331902 11.749512 10.791327 40 H 9.894614 10.590922 10.412866 9.552586 8.817899 41 H 7.491147 8.275777 8.192079 7.338499 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809204 9.853327 10.012245 11.356742 33 H 4.650646 5.280670 6.621983 7.226283 8.671584 34 H 3.871153 4.583452 6.218036 6.559861 7.927881 35 H 6.001877 7.050690 9.126744 8.863400 9.893403 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916057 4.624014 3.405215 41 H 4.474658 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103114 5.912486 7.107365 43 H 2.774749 3.498383 5.227467 5.401933 6.716464 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495584 13.745712 13.962549 12.959629 11.630336 33 H 9.524557 10.875760 11.432065 10.739867 9.370668 34 H 8.925874 10.206828 10.590842 9.772325 8.428682 35 H 11.131272 12.154790 12.072737 10.946678 9.804966 36 H 6.253652 7.325372 7.313211 6.220974 4.921854 37 H 2.885789 4.219178 5.267759 5.307466 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313258 9.463159 9.570180 8.548665 7.261369 43 H 7.728343 8.978133 9.333056 8.520563 7.195143 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976946 5.218762 3.846255 0.000000 35 H 13.277875 6.134411 7.332254 4.261878 0.000000 36 H 8.630443 6.780960 5.428345 4.509914 5.819172 37 H 6.599377 10.693909 7.232793 6.964313 10.051229 38 H 4.576850 12.497800 9.255619 8.835345 11.406552 39 H 2.671842 14.632226 11.594150 11.015851 13.117222 40 H 2.674210 13.300924 11.368310 10.294088 11.072102 41 H 4.594478 10.880483 8.940861 7.885355 8.953260 42 H 10.893357 4.585138 3.830339 4.538538 6.140805 43 H 10.707471 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544381 6.333044 4.960388 4.305216 0.000000 41 H 4.111606 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078035 8.488077 10.397818 8.884584 43 H 3.317051 6.056964 7.692578 9.801935 9.050148 41 42 43 41 H 0.000000 42 H 6.518571 0.000000 43 H 6.679004 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962612278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000022 -0.000013 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2904 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2904 230. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000750 0.000000107 0.000000231 2 9 -0.000001445 -0.000001353 0.000000730 3 9 -0.000001241 -0.000000111 -0.000000605 4 8 -0.000000109 -0.000000149 0.000000089 5 1 -0.000000052 -0.000000339 0.000000370 6 7 -0.000001112 0.000000012 -0.000000589 7 7 -0.000001362 0.000000086 -0.000000849 8 7 -0.000000863 0.000000166 -0.000000624 9 7 0.000000453 0.000000190 0.000000087 10 7 0.000002095 0.000000685 0.000000427 11 6 -0.000001438 -0.000000022 -0.000000807 12 6 -0.000000691 0.000000094 -0.000000566 13 6 -0.000000533 0.000000273 -0.000000624 14 6 -0.000000415 -0.000000104 -0.000000156 15 6 -0.000000898 -0.000000309 -0.000000057 16 6 -0.000000991 -0.000000773 0.000000272 17 6 -0.000001401 -0.000001077 0.000000383 18 6 -0.000001709 -0.000000998 0.000000237 19 6 -0.000001625 -0.000000866 -0.000000067 20 6 -0.000001264 -0.000000337 -0.000000235 21 6 -0.000000172 0.000000054 -0.000000142 22 6 0.000000335 0.000000106 0.000000021 23 6 0.000001193 0.000000255 0.000000460 24 6 0.000000940 0.000000246 0.000000251 25 6 0.000001207 0.000000331 0.000000292 26 6 0.000001726 0.000000448 0.000000453 27 6 0.000001967 0.000000475 0.000000470 28 6 0.000001667 0.000000546 0.000000353 29 6 0.000001164 0.000000444 0.000000125 30 6 0.000000924 0.000000349 0.000000148 31 6 0.000001897 0.000000614 0.000000403 32 1 -0.000001849 -0.000000104 -0.000000909 33 1 -0.000000325 0.000000184 -0.000000384 34 1 -0.000000698 -0.000000758 0.000000441 35 1 -0.000002030 -0.000001328 0.000000346 36 1 -0.000000412 0.000000066 -0.000000304 37 1 0.000001565 0.000000279 0.000000566 38 1 0.000001953 0.000000464 0.000000577 39 1 0.000002349 0.000000599 0.000000646 40 1 0.000000937 0.000000423 0.000000058 41 1 0.000000532 0.000000267 -0.000000001 42 1 -0.000000789 0.000000355 -0.000000826 43 1 -0.000000230 0.000000508 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 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 0.000000018 Search for a local minimum. Step number 144 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.96D-11 DEPred=-1.91D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.15837280D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19649 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08998 0.00000 0.00000 0.00003 0.00003 -3.08995 D80 0.05221 0.00000 0.00000 0.00002 0.00002 0.05224 D81 0.06223 0.00000 0.00000 0.00003 0.00003 0.06226 D82 -3.07876 0.00000 0.00000 0.00003 0.00003 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.278836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353761 7.722902 2 9 0 -0.353512 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740260 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153371 2.518825 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439317 1.434996 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062534 6.428582 12.129260 27 6 0 0.707217 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757169 9.172975 12.538523 30 6 0 1.111722 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908250 0.477494 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315132 9.996490 1.675656 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182144 5.359794 11.989209 39 1 0 0.550321 6.202918 14.202514 40 1 0 0.636983 10.238030 12.704098 41 1 0 1.271563 9.382208 10.465751 42 1 0 4.678251 8.595880 4.964104 43 1 0 5.011935 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499007 5.409683 3.608217 4.006298 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559508 11.585992 11.711602 11.630332 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870499 25 C 3.989777 9.719755 7.073191 6.352114 6.306129 26 C 4.675927 10.783799 8.427128 7.294737 7.213431 27 C 6.054418 11.958024 9.442702 8.635253 8.546825 28 C 6.759910 12.173049 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480162 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422768 5.614062 6.127056 33 H 4.989773 6.008096 5.569252 2.732524 3.433369 34 H 4.729957 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813432 8.811715 7.136279 7.039046 39 H 6.739939 12.807627 10.468863 9.416920 9.311166 40 H 7.149151 11.611975 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951454 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178742 4.476730 4.552788 6.588275 13.656232 18 C 5.880049 4.696406 5.041971 6.829449 13.631753 19 C 5.862075 4.229971 4.607096 6.128161 12.880219 20 C 5.190647 3.493450 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602137 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717249 5.599461 6.054673 7.747346 14.287949 36 H 6.271730 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423931 4.074445 5.627806 39 H 13.398861 12.620337 11.574385 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823994 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491303 9.995203 8.120733 7.290044 8.227436 27 C 12.757795 11.318303 9.356515 8.550089 9.423760 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463631 9.829887 8.164803 7.335737 8.364069 39 H 13.625096 12.102622 10.237482 9.437017 10.354075 40 H 12.455591 11.497426 9.149019 8.428145 8.946261 41 H 10.016376 9.044149 6.719622 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642016 6.061663 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962543 7.366992 6.288570 25 C 7.823661 8.809553 9.055701 8.400712 7.402348 26 C 8.937731 9.958503 10.299224 9.716197 8.710706 27 C 10.163338 11.120280 11.369770 10.743393 9.795637 28 C 10.406223 11.262435 11.340563 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254254 7.358825 31 C 11.765630 12.573253 12.590062 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133474 8.777426 7.672722 38 H 8.977504 10.066432 10.546165 10.052881 9.004651 39 H 11.041165 12.021419 12.331929 11.749530 10.791337 40 H 9.894612 10.590919 10.412865 9.552587 8.817901 41 H 7.491141 8.275769 8.192072 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871155 4.583456 6.218043 6.559868 7.927889 35 H 6.001879 7.050696 9.126754 8.863412 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925889 10.206843 10.590851 9.772326 8.428682 35 H 11.131297 12.154816 12.072754 10.946684 9.804970 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313246 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978117 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277893 6.134406 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964320 10.051240 38 H 4.576851 12.497789 9.255603 8.835366 11.406584 39 H 2.671842 14.632218 11.594138 11.015870 13.117255 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885348 8.953252 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488057 10.397803 8.884595 43 H 3.317052 6.056957 7.692551 9.801913 9.050158 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679020 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961473381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000024 0.000014 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2839 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3187 1092. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000803 0.000000127 0.000000340 2 9 -0.000001446 -0.000001365 0.000000711 3 9 -0.000001191 -0.000000093 -0.000000557 4 8 -0.000000093 -0.000000088 0.000000046 5 1 -0.000000095 -0.000000363 0.000000343 6 7 -0.000001064 0.000000013 -0.000000634 7 7 -0.000001324 0.000000072 -0.000000828 8 7 -0.000000846 0.000000153 -0.000000679 9 7 0.000000488 0.000000201 0.000000038 10 7 0.000002099 0.000000675 0.000000401 11 6 -0.000001501 -0.000000028 -0.000000792 12 6 -0.000000715 0.000000138 -0.000000516 13 6 -0.000000596 0.000000269 -0.000000606 14 6 -0.000000420 -0.000000029 -0.000000192 15 6 -0.000000883 -0.000000481 -0.000000007 16 6 -0.000000941 -0.000000726 0.000000301 17 6 -0.000001370 -0.000001019 0.000000418 18 6 -0.000001723 -0.000001065 0.000000234 19 6 -0.000001702 -0.000000750 -0.000000138 20 6 -0.000001255 -0.000000420 -0.000000235 21 6 -0.000000184 0.000000042 -0.000000173 22 6 0.000000269 0.000000090 0.000000085 23 6 0.000001162 0.000000221 0.000000355 24 6 0.000000970 0.000000253 0.000000267 25 6 0.000001212 0.000000370 0.000000273 26 6 0.000001716 0.000000444 0.000000460 27 6 0.000001937 0.000000567 0.000000514 28 6 0.000001673 0.000000502 0.000000342 29 6 0.000001155 0.000000418 0.000000201 30 6 0.000000941 0.000000328 0.000000126 31 6 0.000001910 0.000000608 0.000000379 32 1 -0.000001846 -0.000000107 -0.000000915 33 1 -0.000000326 0.000000174 -0.000000375 34 1 -0.000000709 -0.000000748 0.000000455 35 1 -0.000002030 -0.000001332 0.000000358 36 1 -0.000000412 0.000000073 -0.000000295 37 1 0.000001563 0.000000274 0.000000558 38 1 0.000001938 0.000000449 0.000000576 39 1 0.000002344 0.000000607 0.000000628 40 1 0.000000946 0.000000419 0.000000056 41 1 0.000000541 0.000000272 -0.000000001 42 1 -0.000000776 0.000000353 -0.000000832 43 1 -0.000000219 0.000000503 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 Search for a local minimum. Step number 145 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.36D-12 DEPred=-2.28D-12 R= 5.99D-01 Trust test= 5.99D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.95453758D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.052449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484372 3 9 0 2.963312 10.151450 4.811898 4 8 0 2.740268 5.924219 5.048015 5 1 0 1.794823 5.733461 4.986840 6 7 0 5.151504 6.093401 1.618926 7 7 0 4.904630 8.153374 2.518821 8 7 0 4.749088 7.200253 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439320 1.434992 12 6 0 4.894513 5.982183 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244509 17 6 0 0.432056 8.102557 2.332733 18 6 0 0.409444 9.498747 2.320009 19 6 0 1.253623 10.187270 3.171574 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062514 6.428582 12.129254 27 6 0 0.707194 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757187 9.172977 12.538526 30 6 0 1.111741 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908254 0.477490 33 1 0 4.806016 5.068099 3.477526 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315144 9.996482 1.675665 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182107 5.359792 11.989200 39 1 0 0.550282 6.202918 14.202504 40 1 0 0.637015 10.238033 12.704103 41 1 0 1.271597 9.382210 10.465758 42 1 0 4.678252 8.595884 4.964100 43 1 0 5.011941 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820478 5.662831 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559497 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552903 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359566 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783782 8.427128 7.294738 7.213428 27 C 6.054419 11.958007 9.442702 8.635253 8.546823 28 C 6.759911 12.173039 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476170 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989775 6.008099 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125403 7.670042 5.196107 5.087973 38 H 4.385973 10.813409 8.811716 7.136280 7.039040 39 H 6.739940 12.807606 10.468864 9.416920 9.311162 40 H 7.149152 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468276 3.854310 3.564057 5.555653 12.881726 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880053 4.696408 5.041972 6.829444 13.631742 19 C 5.862077 4.229973 4.607097 6.128157 12.880211 20 C 5.190648 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810127 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436105 5.384585 26 C 11.282694 10.492721 9.449565 3.714921 4.829027 27 C 12.602141 11.715367 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717254 5.599464 6.054675 7.747339 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128202 10.552220 9.423942 4.074446 5.627806 39 H 13.398868 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238252 10.561227 4.852355 3.491369 41 H 10.204723 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815994 7.171986 5.630739 4.725180 5.827947 24 C 9.020055 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491308 9.995209 8.120741 7.290045 8.227431 27 C 12.757799 11.318308 9.356521 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696537 7.932781 8.571660 30 C 10.720473 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164815 7.335739 8.364062 39 H 13.625103 12.102630 10.237491 9.437018 10.354068 40 H 12.455587 11.497421 9.149013 8.428143 8.946260 41 H 10.016371 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192721 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055693 8.400706 7.402344 26 C 8.937721 9.958489 10.299209 9.716187 8.710700 27 C 10.163328 11.120266 11.369756 10.743383 9.795632 28 C 10.406217 11.262427 11.340553 10.619164 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765624 12.573244 12.590052 11.849691 11.036638 32 H 4.998294 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683751 37 H 7.265070 8.455536 9.133468 8.777422 7.672720 38 H 8.977490 10.066414 10.546147 10.052869 9.004645 39 H 11.041153 12.021401 12.331911 11.749518 10.791330 40 H 9.894613 10.590921 10.412865 9.552586 8.817900 41 H 7.491145 8.275774 8.192076 7.338498 6.480722 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871153 4.583454 6.218038 6.559863 7.927884 35 H 6.001877 7.050691 9.126747 8.863404 9.893408 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227465 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495582 13.745710 13.962549 12.959630 11.630338 33 H 9.524553 10.875757 11.432064 10.739867 9.370668 34 H 8.925879 10.206833 10.590845 9.772325 8.428682 35 H 11.131280 12.154798 12.072742 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570179 8.548667 7.261371 43 H 7.728337 8.978128 9.333054 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218761 3.846254 0.000000 35 H 13.277880 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693908 7.232791 6.964316 10.051233 38 H 4.576851 12.497796 9.255613 8.835352 11.406562 39 H 2.671842 14.632224 11.594146 11.015857 13.117233 40 H 2.674210 13.300926 11.368312 10.294086 11.072100 41 H 4.594478 10.880485 8.940864 7.885352 8.953257 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544382 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670457 7.078034 8.488071 10.397814 8.884587 43 H 3.317051 6.056961 7.692569 9.801928 9.050151 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962124300 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2839 2592. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2451 2226. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000756 0.000000105 0.000000244 2 9 -0.000001447 -0.000001356 0.000000725 3 9 -0.000001220 -0.000000102 -0.000000585 4 8 -0.000000097 -0.000000126 0.000000086 5 1 -0.000000066 -0.000000346 0.000000367 6 7 -0.000001103 0.000000004 -0.000000608 7 7 -0.000001361 0.000000072 -0.000000834 8 7 -0.000000856 0.000000169 -0.000000648 9 7 0.000000452 0.000000196 0.000000106 10 7 0.000002101 0.000000675 0.000000402 11 6 -0.000001445 -0.000000011 -0.000000800 12 6 -0.000000702 0.000000110 -0.000000537 13 6 -0.000000542 0.000000269 -0.000000628 14 6 -0.000000409 -0.000000104 -0.000000201 15 6 -0.000000898 -0.000000331 -0.000000048 16 6 -0.000000982 -0.000000771 0.000000278 17 6 -0.000001390 -0.000001046 0.000000394 18 6 -0.000001693 -0.000000971 0.000000252 19 6 -0.000001644 -0.000000931 -0.000000084 20 6 -0.000001294 -0.000000323 -0.000000261 21 6 -0.000000168 0.000000059 -0.000000149 22 6 0.000000322 0.000000087 0.000000040 23 6 0.000001186 0.000000258 0.000000455 24 6 0.000000945 0.000000244 0.000000248 25 6 0.000001207 0.000000335 0.000000292 26 6 0.000001734 0.000000458 0.000000429 27 6 0.000001974 0.000000423 0.000000466 28 6 0.000001681 0.000000518 0.000000307 29 6 0.000001170 0.000000483 0.000000084 30 6 0.000000930 0.000000322 0.000000128 31 6 0.000001864 0.000000661 0.000000524 32 1 -0.000001847 -0.000000104 -0.000000913 33 1 -0.000000325 0.000000180 -0.000000383 34 1 -0.000000701 -0.000000755 0.000000444 35 1 -0.000002027 -0.000001335 0.000000350 36 1 -0.000000412 0.000000078 -0.000000301 37 1 0.000001566 0.000000280 0.000000562 38 1 0.000001954 0.000000465 0.000000583 39 1 0.000002350 0.000000601 0.000000658 40 1 0.000000929 0.000000432 0.000000067 41 1 0.000000526 0.000000268 0.000000004 42 1 -0.000000789 0.000000354 -0.000000825 43 1 -0.000000228 0.000000506 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000830 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 0.000000024 Search for a local minimum. Step number 146 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 2.14D-11 DEPred=-1.05D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.30965213D-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= 1.28679246D-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 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 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-3.07876 0.00000 0.00000 0.00004 0.00004 -3.07872 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.650080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199656 5.353762 7.722900 2 9 0 -0.353506 7.414138 1.484353 3 9 0 2.963317 10.151451 4.811900 4 8 0 2.740252 5.924220 5.048013 5 1 0 1.794806 5.733467 4.986839 6 7 0 5.151501 6.093392 1.618932 7 7 0 4.904636 8.153366 2.518828 8 7 0 4.749085 7.200244 3.462774 9 7 0 1.888306 7.724066 8.746886 10 7 0 -0.113401 9.155263 15.937396 11 6 0 5.144346 7.439311 1.434999 12 6 0 4.894505 5.982174 2.908591 13 6 0 4.423713 7.547754 4.821992 14 6 0 2.926497 7.315734 5.137598 15 6 0 2.019884 8.094277 4.129279 16 6 0 1.196836 7.390932 3.244499 17 6 0 0.432067 8.102571 2.332719 18 6 0 0.409461 9.498760 2.319995 19 6 0 1.253638 10.187278 3.171566 20 6 0 2.052437 9.486104 4.033082 21 6 0 2.575576 7.839580 6.472953 22 6 0 2.212792 7.118833 7.595196 23 6 0 1.762073 5.501672 9.342431 24 6 0 1.641627 6.846402 9.726003 25 6 0 1.267528 7.319210 11.067518 26 6 0 1.062557 6.428583 12.129266 27 6 0 0.707241 6.896656 13.384009 28 6 0 0.552444 8.273062 13.593229 29 6 0 0.757149 9.172973 12.538520 30 6 0 1.111700 8.694494 11.288473 31 6 0 0.185254 8.759832 14.886365 32 1 0 5.327090 7.908245 0.477498 33 1 0 4.805999 5.068090 3.477530 34 1 0 1.175383 6.308218 3.204891 35 1 0 -0.315120 9.996500 1.675647 36 1 0 2.591961 8.917317 6.599776 37 1 0 1.604514 4.619036 9.947616 38 1 0 1.182187 5.359797 11.989219 39 1 0 0.550365 6.202920 14.202526 40 1 0 0.636945 10.238026 12.704091 41 1 0 1.271523 9.382205 10.465743 42 1 0 4.678251 8.595875 4.964107 43 1 0 5.011929 6.930210 5.505245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048635 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439290 4.573249 0.966435 0.000000 6 N 6.820474 5.662824 5.608122 4.195395 4.768620 7 N 6.499005 5.409681 3.608219 4.006298 4.649519 8 N 5.296957 5.476891 3.703880 2.859481 3.633452 9 N 2.600736 7.606981 4.746784 4.200824 4.255489 10 N 9.342354 14.559519 11.585993 11.711602 11.630332 11 C 7.249718 5.498131 4.849335 4.596633 5.171546 12 C 5.552898 5.623218 4.973423 3.036658 3.740201 13 C 4.263251 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854598 1.406777 1.951159 15 C 4.522926 3.618176 2.363896 2.464174 2.521804 16 C 5.021134 2.345679 3.632860 2.790348 2.478005 17 C 6.303521 1.345655 4.092857 4.176811 3.809732 18 C 7.041107 2.371933 3.627365 5.064781 4.817537 19 C 6.706152 3.622141 2.369595 4.889247 4.839887 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807664 5.800573 2.873011 2.392943 2.693297 22 C 1.769734 6.634417 4.184113 2.862421 2.982864 23 C 1.684113 8.359580 6.602207 4.424636 4.361879 24 C 2.559647 8.498686 6.067835 4.892953 4.870500 25 C 3.989777 9.719764 7.073192 6.352114 6.306129 26 C 4.675927 10.783817 8.427127 7.294737 7.213435 27 C 6.054418 11.958042 9.442702 8.635253 8.546828 28 C 6.759910 12.173059 9.297978 9.128213 9.058861 29 C 6.313271 11.248184 8.094767 8.402070 8.362704 30 C 5.005741 9.995344 6.891822 7.019254 6.996063 31 C 8.183786 13.480173 10.542726 10.552813 10.476171 32 H 8.294702 5.790256 5.422770 5.614062 6.127058 33 H 4.989770 6.008093 5.569253 2.732524 3.433370 34 H 4.729961 2.553587 4.533170 2.448136 1.972146 35 H 8.027975 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374698 3.657037 37 H 2.417308 9.125418 7.670042 5.196106 5.087974 38 H 4.385973 10.813458 8.811713 7.136279 7.039052 39 H 6.739939 12.807651 10.468863 9.416920 9.311171 40 H 7.149151 11.611970 8.228376 9.035947 9.010420 41 H 4.961146 9.336989 5.951457 6.592922 6.603446 42 H 4.926019 6.230871 2.320341 3.301608 4.063022 43 H 3.913063 6.722325 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933343 6.031607 0.000000 10 N 15.559969 14.361144 13.530782 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521208 12 C 1.319711 2.205922 1.346091 6.793902 14.314236 13 C 3.592274 2.429529 1.440174 4.675914 12.112873 14 C 4.338868 3.387125 2.477943 3.777769 11.369278 15 C 4.484686 3.304366 2.948231 4.634293 12.046087 16 C 4.468272 3.854307 3.564054 5.555662 12.881739 17 C 5.178740 4.476728 4.552787 6.588281 13.656241 18 C 5.880048 4.696404 5.041969 6.829454 13.631763 19 C 5.862074 4.229971 4.607095 6.128165 12.880227 20 C 5.190647 3.493451 3.580827 5.035044 12.104255 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455223 7.966727 6.810121 2.304266 7.769149 24 C 8.866276 8.018651 7.000681 1.337840 6.855097 25 C 10.289006 9.327619 8.364659 2.436105 5.384585 26 C 11.282683 10.492710 9.449552 3.714920 4.829028 27 C 12.602131 11.715357 10.717255 4.856174 3.506357 28 C 13.010998 11.899507 11.017661 5.056972 2.591668 29 C 12.166821 10.891991 10.109222 4.213708 3.508636 30 C 10.797488 9.570050 8.758134 2.829224 4.829665 31 C 14.415210 13.251276 12.399971 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582800 14.005490 34 H 4.286132 4.216939 3.692365 5.764252 13.110428 35 H 6.717247 5.599460 6.054671 7.747352 14.287961 36 H 6.271730 4.752496 4.176398 2.555203 9.724544 37 H 9.171795 8.863926 7.655334 3.341183 7.707532 38 H 11.128183 10.552202 9.423920 4.074444 5.627807 39 H 13.398854 12.620329 11.574376 5.819620 3.488078 40 H 12.666489 11.238264 10.561238 4.852357 3.491369 41 H 10.204733 8.824002 8.117633 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780508 11.986906 43 H 3.977836 3.228980 2.076943 4.571156 11.834257 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342749 3.971170 3.595249 2.565387 1.398191 17 C 4.842664 4.974039 4.736828 3.835185 2.397678 18 C 5.238672 5.729611 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425901 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517956 3.572508 2.566697 3.605730 23 C 8.815991 7.171981 5.630733 4.725180 5.827952 24 C 9.020052 7.602974 5.681658 4.787967 5.746616 25 C 10.384101 9.028328 7.001453 6.157608 7.021818 26 C 11.491297 9.995196 8.120725 7.290043 8.227442 27 C 12.757790 11.318296 9.356508 8.550088 9.423766 28 C 13.023182 11.758535 9.614957 8.834608 9.578711 29 C 12.064048 10.956023 8.696542 7.932783 8.571664 30 C 10.720478 9.585860 7.355258 6.559552 7.241486 31 C 14.397069 13.166605 10.987505 10.229285 10.932691 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367530 4.164737 34 H 4.490496 3.745125 3.834464 2.795863 2.181212 35 H 6.033481 6.691424 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896815 2.194298 2.666087 37 H 9.641007 7.888603 6.541965 5.670634 6.789911 38 H 11.463622 9.829876 8.164790 7.335735 8.364077 39 H 13.625089 12.102613 10.237472 9.437016 10.354082 40 H 12.455597 11.497430 9.149025 8.428146 8.946261 41 H 10.016383 9.044155 6.719631 5.949653 6.509192 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392624 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539086 4.669619 4.969104 4.261263 2.989597 22 C 4.476022 5.642020 6.061667 5.468440 4.279994 23 C 6.408867 7.594054 8.192733 7.764855 6.644486 24 C 6.519528 7.596160 7.962549 7.366996 6.288573 25 C 7.823667 8.809561 9.055709 8.400718 7.402351 26 C 8.937742 9.958518 10.299239 9.716207 8.710711 27 C 10.163350 11.120295 11.369785 10.743404 9.795643 28 C 10.406229 11.262444 11.340572 10.619179 9.752838 29 C 9.473532 10.266928 10.229627 9.434783 8.609198 30 C 8.149358 9.000989 9.031809 8.254255 7.358826 31 C 11.765637 12.573262 12.590072 11.849707 11.036647 32 H 4.998290 5.238402 5.487040 5.389342 5.084798 33 H 4.298368 5.445177 6.348250 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851467 4.839205 3.893139 2.683751 37 H 7.265080 8.455549 9.133480 8.777431 7.672725 38 H 8.977519 10.066453 10.546184 10.052894 9.004658 39 H 11.041180 12.021438 12.331948 11.749543 10.791344 40 H 9.894610 10.590916 10.412862 9.552587 8.817902 41 H 7.491135 8.275761 8.192065 7.338492 6.480721 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471144 5.547507 4.970241 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222594 32 H 6.597047 7.809203 9.853323 10.012242 11.356739 33 H 4.650646 5.280667 6.621975 7.226276 8.671577 34 H 3.871156 4.583459 6.218048 6.559873 7.927894 35 H 6.001881 7.050700 9.126762 8.863420 9.893427 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916055 4.624014 3.405215 41 H 4.474664 3.774769 4.069521 2.667301 2.148976 42 H 2.696264 3.896507 6.103106 5.912478 7.107357 43 H 2.774748 3.498377 5.227454 5.401922 6.716453 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495573 13.745702 13.962548 12.959635 11.630343 33 H 9.524539 10.875744 11.432058 10.739869 9.370671 34 H 8.925900 10.206854 10.590857 9.772327 8.428681 35 H 11.131315 12.154834 12.072766 10.946687 9.804971 36 H 6.253650 7.325371 7.313213 6.220979 4.921860 37 H 2.885789 4.219176 5.267756 5.307462 4.318578 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313236 9.463140 9.570175 8.548673 7.261379 43 H 7.728313 8.978106 9.333046 8.520569 7.195152 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850749 4.163917 0.000000 34 H 11.976961 5.218757 3.846248 0.000000 35 H 13.277906 6.134403 7.332249 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509915 5.819175 37 H 6.599373 10.693905 7.232785 6.964326 10.051248 38 H 4.576851 12.497781 9.255591 8.835382 11.406608 39 H 2.671842 14.632212 11.594128 11.015884 13.117279 40 H 2.674210 13.300936 11.368319 10.294081 11.072097 41 H 4.594478 10.880497 8.940874 7.885342 8.953244 42 H 10.893351 4.585137 3.830339 4.538535 6.140804 43 H 10.707460 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544389 6.333040 4.960388 4.305216 0.000000 41 H 4.111615 4.802824 4.302178 4.958979 2.478976 42 H 2.670457 7.078027 8.488042 10.397791 8.884603 43 H 3.317052 6.056952 7.692531 9.801898 9.050166 41 42 43 41 H 0.000000 42 H 6.518597 0.000000 43 H 6.679031 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960430024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000035 0.000020 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2700 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1951 1835. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000810 0.000000147 0.000000391 2 9 -0.000001455 -0.000001377 0.000000693 3 9 -0.000001172 -0.000000075 -0.000000536 4 8 -0.000000099 -0.000000078 0.000000034 5 1 -0.000000092 -0.000000365 0.000000337 6 7 -0.000001050 0.000000014 -0.000000650 7 7 -0.000001317 0.000000065 -0.000000813 8 7 -0.000000840 0.000000150 -0.000000698 9 7 0.000000499 0.000000173 0.000000016 10 7 0.000002098 0.000000674 0.000000401 11 6 -0.000001516 -0.000000032 -0.000000796 12 6 -0.000000725 0.000000153 -0.000000490 13 6 -0.000000606 0.000000264 -0.000000593 14 6 -0.000000440 -0.000000009 -0.000000176 15 6 -0.000000865 -0.000000554 0.000000016 16 6 -0.000000927 -0.000000698 0.000000304 17 6 -0.000001362 -0.000001038 0.000000442 18 6 -0.000001771 -0.000001162 0.000000186 19 6 -0.000001700 -0.000000530 -0.000000134 20 6 -0.000001231 -0.000000524 -0.000000216 21 6 -0.000000198 0.000000037 -0.000000147 22 6 0.000000263 0.000000105 0.000000074 23 6 0.000001158 0.000000213 0.000000308 24 6 0.000000982 0.000000272 0.000000248 25 6 0.000001214 0.000000372 0.000000270 26 6 0.000001712 0.000000445 0.000000475 27 6 0.000001925 0.000000632 0.000000531 28 6 0.000001672 0.000000495 0.000000345 29 6 0.000001146 0.000000386 0.000000255 30 6 0.000000939 0.000000335 0.000000135 31 6 0.000001931 0.000000582 0.000000310 32 1 -0.000001845 -0.000000107 -0.000000917 33 1 -0.000000325 0.000000173 -0.000000376 34 1 -0.000000713 -0.000000743 0.000000457 35 1 -0.000002039 -0.000001320 0.000000353 36 1 -0.000000411 0.000000053 -0.000000293 37 1 0.000001565 0.000000280 0.000000554 38 1 0.000001931 0.000000444 0.000000573 39 1 0.000002342 0.000000610 0.000000614 40 1 0.000000953 0.000000408 0.000000052 41 1 0.000000547 0.000000272 -0.000000002 42 1 -0.000000773 0.000000350 -0.000000837 43 1 -0.000000218 0.000000507 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000829 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 0.000000027 Search for a local minimum. Step number 147 out of a maximum of 236 All quantities 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= 2.23D-11 DEPred=-4.65D-12 R=-4.79D+00 Trust test=-4.79D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-8.67482907D-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= 1.28679246D-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 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86533 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06228 -0.00000 0.00000 -0.00004 -0.00004 0.06224 D82 -3.07872 -0.00000 0.00000 -0.00004 -0.00004 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.726572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353517 7.414121 1.484371 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740268 5.924220 5.048014 5 1 0 1.794823 5.733461 4.986840 6 7 0 5.151504 6.093401 1.618926 7 7 0 4.904630 8.153374 2.518821 8 7 0 4.749088 7.200253 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439320 1.434992 12 6 0 4.894513 5.982183 2.908587 13 6 0 4.423719 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244508 17 6 0 0.432057 8.102558 2.332732 18 6 0 0.409444 9.498747 2.320009 19 6 0 1.253622 10.187270 3.171575 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062514 6.428582 12.129254 27 6 0 0.707195 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757187 9.172977 12.538525 30 6 0 1.111741 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908253 0.477489 33 1 0 4.806016 5.068099 3.477527 34 1 0 1.175385 6.308209 3.204901 35 1 0 -0.315144 9.996483 1.675665 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182108 5.359792 11.989200 39 1 0 0.550283 6.202918 14.202504 40 1 0 0.637015 10.238033 12.704103 41 1 0 1.271597 9.382210 10.465757 42 1 0 4.678252 8.595884 4.964100 43 1 0 5.011941 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791795 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195393 4.768617 7 N 6.499008 5.409684 3.608217 4.006296 4.649516 8 N 5.296961 5.476895 3.703879 2.859480 3.633449 9 N 2.600736 7.606970 4.746783 4.200824 4.255489 10 N 9.342355 14.559497 11.585989 11.711603 11.630332 11 C 7.249721 5.498136 4.849333 4.596631 5.171542 12 C 5.552902 5.623225 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817534 19 C 6.706147 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693299 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359566 6.602207 4.424637 4.361878 24 C 2.559647 8.498672 6.067835 4.892954 4.870500 25 C 3.989777 9.719746 7.073190 6.352115 6.306129 26 C 4.675928 10.783783 8.427128 7.294738 7.213429 27 C 6.054419 11.958007 9.442701 8.635254 8.546823 28 C 6.759911 12.173039 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127053 33 H 4.989774 6.008100 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106685 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125403 7.670041 5.196107 5.087973 38 H 4.385973 10.813410 8.811716 7.136280 7.039041 39 H 6.739940 12.807606 10.468863 9.416921 9.311162 40 H 7.149152 11.611977 8.228369 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564057 5.555653 12.881726 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880054 4.696408 5.041973 6.829443 13.631742 19 C 5.862079 4.229974 4.607098 6.128157 12.880210 20 C 5.190649 3.493451 3.580828 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436104 5.384585 26 C 11.282694 10.492721 9.449565 3.714921 4.829027 27 C 12.602141 11.715367 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251279 12.399975 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110415 35 H 6.717255 5.599465 6.054675 7.747339 14.287935 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128201 10.552220 9.423942 4.074446 5.627806 39 H 13.398868 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238253 10.561227 4.852355 3.491369 41 H 10.204723 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238677 5.729616 5.116702 4.363480 2.799918 19 C 5.069974 5.568484 4.443014 3.861283 2.425902 20 C 4.527616 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605726 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491307 9.995209 8.120741 7.290045 8.227431 27 C 12.757799 11.318308 9.356521 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696537 7.932781 8.571660 30 C 10.720473 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033488 6.691430 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463639 9.829896 8.164815 7.335739 8.364062 39 H 13.625103 12.102629 10.237491 9.437018 10.354068 40 H 12.455587 11.497421 9.149013 8.428143 8.946260 41 H 10.016371 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192721 7.764847 6.644481 24 C 6.519519 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055693 8.400706 7.402344 26 C 8.937721 9.958489 10.299209 9.716187 8.710700 27 C 10.163329 11.120266 11.369755 10.743383 9.795631 28 C 10.406217 11.262426 11.340553 10.619163 9.752829 29 C 9.473529 10.266923 10.229620 9.434776 8.609193 30 C 8.149357 9.000987 9.031805 8.254251 7.358823 31 C 11.765624 12.573244 12.590052 11.849690 11.036638 32 H 4.998293 5.238407 5.487046 5.389346 5.084799 33 H 4.298372 5.445183 6.348255 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941332 4.851464 4.839202 3.893137 2.683750 37 H 7.265071 8.455536 9.133468 8.777422 7.672720 38 H 8.977491 10.066415 10.546147 10.052869 9.004645 39 H 11.041153 12.021401 12.331911 11.749517 10.791330 40 H 9.894613 10.590920 10.412865 9.552585 8.817899 41 H 7.491145 8.275774 8.192076 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671582 34 H 3.871153 4.583454 6.218039 6.559864 7.927884 35 H 6.001877 7.050691 9.126747 8.863404 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227464 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959630 11.630338 33 H 9.524553 10.875756 11.432063 10.739867 9.370668 34 H 8.925879 10.206833 10.590845 9.772325 8.428682 35 H 11.131279 12.154797 12.072742 10.946679 9.804967 36 H 6.253651 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463156 9.570180 8.548667 7.261371 43 H 7.728337 8.978127 9.333054 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976949 5.218760 3.846254 0.000000 35 H 13.277880 6.134411 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232790 6.964316 10.051233 38 H 4.576851 12.497796 9.255613 8.835352 11.406562 39 H 2.671842 14.632224 11.594146 11.015858 13.117233 40 H 2.674210 13.300927 11.368311 10.294086 11.072100 41 H 4.594478 10.880486 8.940863 7.885352 8.953256 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078034 8.488071 10.397814 8.884588 43 H 3.317051 6.056961 7.692569 9.801928 9.050151 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962111081 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000035 -0.000020 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2312. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3210 1060. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2442 2008. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 0.000000108 0.000000238 2 9 -0.000001451 -0.000001356 0.000000726 3 9 -0.000001215 -0.000000080 -0.000000583 4 8 -0.000000112 -0.000000140 0.000000108 5 1 -0.000000050 -0.000000349 0.000000373 6 7 -0.000001122 0.000000002 -0.000000594 7 7 -0.000001378 0.000000064 -0.000000833 8 7 -0.000000859 0.000000175 -0.000000630 9 7 0.000000450 0.000000169 0.000000081 10 7 0.000002098 0.000000682 0.000000420 11 6 -0.000001421 -0.000000006 -0.000000810 12 6 -0.000000693 0.000000105 -0.000000547 13 6 -0.000000522 0.000000266 -0.000000631 14 6 -0.000000413 -0.000000077 -0.000000160 15 6 -0.000000905 -0.000000346 -0.000000068 16 6 -0.000000978 -0.000000748 0.000000290 17 6 -0.000001397 -0.000001088 0.000000394 18 6 -0.000001740 -0.000001057 0.000000205 19 6 -0.000001632 -0.000000723 -0.000000080 20 6 -0.000001269 -0.000000439 -0.000000224 21 6 -0.000000176 0.000000035 -0.000000120 22 6 0.000000349 0.000000121 0.000000020 23 6 0.000001212 0.000000250 0.000000453 24 6 0.000000940 0.000000263 0.000000209 25 6 0.000001206 0.000000328 0.000000294 26 6 0.000001724 0.000000440 0.000000473 27 6 0.000001968 0.000000480 0.000000473 28 6 0.000001665 0.000000544 0.000000363 29 6 0.000001164 0.000000439 0.000000126 30 6 0.000000921 0.000000369 0.000000149 31 6 0.000001897 0.000000613 0.000000398 32 1 -0.000001848 -0.000000102 -0.000000913 33 1 -0.000000322 0.000000182 -0.000000389 34 1 -0.000000698 -0.000000752 0.000000437 35 1 -0.000002026 -0.000001320 0.000000347 36 1 -0.000000410 0.000000053 -0.000000307 37 1 0.000001567 0.000000287 0.000000565 38 1 0.000001953 0.000000463 0.000000573 39 1 0.000002347 0.000000600 0.000000640 40 1 0.000000939 0.000000423 0.000000056 41 1 0.000000534 0.000000263 -0.000000001 42 1 -0.000000791 0.000000347 -0.000000825 43 1 -0.000000231 0.000000512 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 Search for a local minimum. Step number 148 out of a maximum of 236 All quantities 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= 2.05D-11 DEPred=-4.73D-12 R=-4.33D+00 Trust test=-4.33D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.26658325D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00002 0.00002 0.06226 D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.747786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199662 5.353761 7.722901 2 9 0 -0.353510 7.414130 1.484361 3 9 0 2.963315 10.151451 4.811900 4 8 0 2.740258 5.924220 5.048014 5 1 0 1.794813 5.733465 4.986839 6 7 0 5.151502 6.093396 1.618930 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155264 15.937393 11 6 0 5.144344 7.439315 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432063 8.102565 2.332724 18 6 0 0.409455 9.498755 2.320001 19 6 0 1.253632 10.187275 3.171570 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212796 7.118832 7.595197 23 6 0 1.762076 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062540 6.428583 12.129261 27 6 0 0.707223 6.896656 13.384004 28 6 0 0.552442 8.273063 13.593228 29 6 0 0.757164 9.172974 12.538522 30 6 0 1.111716 8.694495 11.288476 31 6 0 0.185251 8.759833 14.886362 32 1 0 5.327085 7.908249 0.477495 33 1 0 4.806006 5.068093 3.477528 34 1 0 1.175384 6.308214 3.204895 35 1 0 -0.315130 9.996493 1.675654 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182155 5.359795 11.989211 39 1 0 0.550332 6.202919 14.202517 40 1 0 0.636973 10.238029 12.704096 41 1 0 1.271552 9.382207 10.465749 42 1 0 4.678251 8.595878 4.964104 43 1 0 5.011934 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608122 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006298 4.649518 8 N 5.296959 5.476892 3.703880 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559510 11.585992 11.711602 11.630333 11 C 7.249719 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632860 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634414 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424636 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719757 7.073191 6.352114 6.306129 26 C 4.675927 10.783803 8.427127 7.294737 7.213432 27 C 6.054418 11.958028 9.442701 8.635253 8.546826 28 C 6.759910 12.173051 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362706 30 C 5.005742 9.995344 6.891820 7.019255 6.996066 31 C 8.183786 13.480164 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614062 6.127056 33 H 4.989772 6.008095 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972145 35 H 8.027972 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087974 38 H 4.385973 10.813438 8.811714 7.136279 7.039048 39 H 6.739939 12.807633 10.468863 9.416920 9.311167 40 H 7.149151 11.611973 8.228373 9.035948 9.010424 41 H 4.961147 9.336995 5.951454 6.592922 6.603452 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429529 1.440174 4.675915 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564055 5.555658 12.881734 17 C 5.178742 4.476729 4.552788 6.588276 13.656234 18 C 5.880050 4.696406 5.041970 6.829450 13.631755 19 C 5.862075 4.229972 4.607096 6.128162 12.880221 20 C 5.190647 3.493451 3.580827 5.035042 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838304 4.849364 1.340891 8.896657 23 C 8.455224 7.966728 6.810123 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282687 10.492714 9.449557 3.714920 4.829028 27 C 12.602135 11.715361 10.717260 4.856174 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110423 35 H 6.717250 5.599461 6.054673 7.747347 14.287951 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128190 10.552209 9.423928 4.074445 5.627806 39 H 13.398859 12.620335 11.574382 5.819620 3.488078 40 H 12.666486 11.238259 10.561234 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986907 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842665 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827950 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384102 9.028330 7.001455 6.157608 7.021816 26 C 11.491301 9.995201 8.120731 7.290044 8.227438 27 C 12.757793 11.318301 9.356513 8.550089 9.423761 28 C 13.023182 11.758537 9.614959 8.834608 9.578708 29 C 12.064046 10.956021 8.696540 7.932782 8.571662 30 C 10.720477 9.585858 7.355256 6.559552 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834465 2.795863 2.181212 35 H 6.033483 6.691426 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541967 5.670634 6.789908 38 H 11.463629 9.829884 8.164800 7.335737 8.364071 39 H 13.625095 12.102619 10.237479 9.437017 10.354077 40 H 12.455593 11.497427 9.149021 8.428145 8.946261 41 H 10.016378 9.044151 6.719625 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061664 5.468438 4.279992 23 C 6.408863 7.594048 8.192728 7.764852 6.644484 24 C 6.519524 7.596155 7.962544 7.366992 6.288570 25 C 7.823663 8.809555 9.055703 8.400713 7.402348 26 C 8.937733 9.958507 10.299227 9.716199 8.710707 27 C 10.163341 11.120283 11.369773 10.743396 9.795638 28 C 10.406224 11.262437 11.340565 10.619173 9.752835 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765632 12.573255 12.590064 11.849700 11.036644 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133475 8.777427 7.672722 38 H 8.977508 10.066437 10.546169 10.052884 9.004652 39 H 11.041169 12.021423 12.331933 11.749533 10.791338 40 H 9.894611 10.590918 10.412864 9.552586 8.817901 41 H 7.491139 8.275766 8.192070 7.338495 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126756 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745705 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432060 10.739868 9.370670 34 H 8.925892 10.206846 10.590852 9.772326 8.428681 35 H 11.131301 12.154820 12.072756 10.946684 9.804969 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313243 9.463146 9.570176 8.548671 7.261375 43 H 7.728323 8.978114 9.333049 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976956 5.218759 3.846250 0.000000 35 H 13.277896 6.134406 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232787 6.964322 10.051242 38 H 4.576851 12.497787 9.255600 8.835370 11.406590 39 H 2.671842 14.632216 11.594135 11.015874 13.117261 40 H 2.674210 13.300932 11.368316 10.294083 11.072099 41 H 4.594478 10.880492 8.940870 7.885346 8.953249 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488053 10.397800 8.884597 43 H 3.317052 6.056956 7.692546 9.801909 9.050161 41 42 43 41 H 0.000000 42 H 6.518589 0.000000 43 H 6.679023 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961244571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000021 0.000012 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2618 2485. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2725 1726. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000802 0.000000126 0.000000325 2 9 -0.000001447 -0.000001365 0.000000712 3 9 -0.000001215 -0.000000108 -0.000000578 4 8 -0.000000098 -0.000000107 0.000000044 5 1 -0.000000087 -0.000000355 0.000000345 6 7 -0.000001068 0.000000013 -0.000000623 7 7 -0.000001325 0.000000081 -0.000000838 8 7 -0.000000848 0.000000154 -0.000000670 9 7 0.000000487 0.000000193 0.000000037 10 7 0.000002096 0.000000680 0.000000412 11 6 -0.000001499 -0.000000026 -0.000000790 12 6 -0.000000710 0.000000124 -0.000000530 13 6 -0.000000593 0.000000273 -0.000000607 14 6 -0.000000423 -0.000000035 -0.000000162 15 6 -0.000000872 -0.000000450 -0.000000003 16 6 -0.000000949 -0.000000742 0.000000298 17 6 -0.000001388 -0.000001032 0.000000399 18 6 -0.000001726 -0.000001060 0.000000231 19 6 -0.000001687 -0.000000745 -0.000000120 20 6 -0.000001231 -0.000000401 -0.000000220 21 6 -0.000000186 0.000000043 -0.000000172 22 6 0.000000278 0.000000103 0.000000069 23 6 0.000001165 0.000000228 0.000000366 24 6 0.000000963 0.000000254 0.000000279 25 6 0.000001211 0.000000366 0.000000277 26 6 0.000001717 0.000000451 0.000000451 27 6 0.000001938 0.000000562 0.000000507 28 6 0.000001670 0.000000514 0.000000353 29 6 0.000001158 0.000000415 0.000000197 30 6 0.000000942 0.000000321 0.000000130 31 6 0.000001915 0.000000598 0.000000358 32 1 -0.000001847 -0.000000108 -0.000000912 33 1 -0.000000326 0.000000176 -0.000000376 34 1 -0.000000707 -0.000000755 0.000000453 35 1 -0.000002031 -0.000001330 0.000000356 36 1 -0.000000412 0.000000068 -0.000000295 37 1 0.000001562 0.000000274 0.000000559 38 1 0.000001938 0.000000451 0.000000577 39 1 0.000002343 0.000000605 0.000000630 40 1 0.000000946 0.000000419 0.000000056 41 1 0.000000541 0.000000272 -0.000000001 42 1 -0.000000776 0.000000355 -0.000000833 43 1 -0.000000220 0.000000503 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000010 Search for a local minimum. Step number 149 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -5.82D-11 DEPred=-1.75D-12 R= 3.33D+01 Trust test= 3.33D+01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.87304992D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07873 -0.00000 0.00000 -0.00002 -0.00002 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.290890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794822 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434993 12 6 0 4.894513 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102558 2.332731 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062517 6.428582 12.129255 27 6 0 0.707198 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757184 9.172977 12.538525 30 6 0 1.111738 8.694497 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327078 7.908253 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182114 5.359792 11.989201 39 1 0 0.550289 6.202918 14.202506 40 1 0 0.637010 10.238032 12.704103 41 1 0 1.271592 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606970 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480153 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196107 5.087973 38 H 4.385973 10.813413 8.811716 7.136280 7.039041 39 H 6.739939 12.807609 10.468864 9.416920 9.311162 40 H 7.149151 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337004 5.951450 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880053 4.696408 5.041972 6.829444 13.631744 19 C 5.862078 4.229973 4.607097 6.128158 12.880212 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747340 14.287937 36 H 6.271730 4.752496 4.176397 2.555202 9.724541 37 H 9.171798 8.863929 7.655339 3.341183 7.707534 38 H 11.128200 10.552219 9.423940 4.074446 5.627806 39 H 13.398867 12.620343 11.574391 5.819621 3.488078 40 H 12.666481 11.238253 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491307 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023184 11.758539 9.614962 8.834608 9.578704 29 C 12.064043 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463638 9.829895 8.164813 7.335739 8.364064 39 H 13.625102 12.102628 10.237490 9.437018 10.354069 40 H 12.455588 11.497422 9.149014 8.428143 8.946261 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476017 5.642013 6.061660 5.468435 4.279991 23 C 6.408858 7.594042 8.192722 7.764848 6.644481 24 C 6.519519 7.596148 7.962537 7.366988 6.288567 25 C 7.823657 8.809547 9.055695 8.400707 7.402344 26 C 8.937722 9.958492 10.299212 9.716189 8.710701 27 C 10.163330 11.120268 11.369758 10.743384 9.795632 28 C 10.406218 11.262428 11.340555 10.619165 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590054 11.849692 11.036639 32 H 4.998293 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683750 37 H 7.265071 8.455537 9.133469 8.777423 7.672720 38 H 8.977493 10.066417 10.546150 10.052871 9.004646 39 H 11.041155 12.021404 12.331914 11.749520 10.791331 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671582 34 H 3.871154 4.583454 6.218039 6.559864 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959631 11.630338 33 H 9.524552 10.875756 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131282 12.154801 12.072744 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978126 9.333054 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218761 3.846254 0.000000 35 H 13.277883 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051234 38 H 4.576851 12.497795 9.255611 8.835354 11.406566 39 H 2.671842 14.632223 11.594144 11.015860 13.117236 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880486 8.940864 7.885352 8.953256 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488068 10.397812 8.884589 43 H 3.317051 6.056960 7.692566 9.801925 9.050152 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961980385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000018 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2882 2733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2895 2066. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000748 0.000000113 0.000000269 2 9 -0.000001447 -0.000001357 0.000000725 3 9 -0.000001205 -0.000000083 -0.000000572 4 8 -0.000000109 -0.000000124 0.000000092 5 1 -0.000000060 -0.000000352 0.000000365 6 7 -0.000001106 0.000000008 -0.000000604 7 7 -0.000001362 0.000000070 -0.000000835 8 7 -0.000000859 0.000000168 -0.000000635 9 7 0.000000459 0.000000176 0.000000072 10 7 0.000002098 0.000000680 0.000000415 11 6 -0.000001442 -0.000000018 -0.000000805 12 6 -0.000000697 0.000000113 -0.000000547 13 6 -0.000000539 0.000000268 -0.000000622 14 6 -0.000000416 -0.000000074 -0.000000170 15 6 -0.000000901 -0.000000381 -0.000000052 16 6 -0.000000971 -0.000000744 0.000000286 17 6 -0.000001388 -0.000001073 0.000000402 18 6 -0.000001733 -0.000001059 0.000000216 19 6 -0.000001648 -0.000000731 -0.000000095 20 6 -0.000001271 -0.000000430 -0.000000232 21 6 -0.000000179 0.000000038 -0.000000127 22 6 0.000000328 0.000000115 0.000000034 23 6 0.000001196 0.000000241 0.000000424 24 6 0.000000950 0.000000262 0.000000220 25 6 0.000001208 0.000000337 0.000000290 26 6 0.000001722 0.000000442 0.000000470 27 6 0.000001960 0.000000504 0.000000484 28 6 0.000001667 0.000000532 0.000000353 29 6 0.000001160 0.000000435 0.000000147 30 6 0.000000925 0.000000360 0.000000146 31 6 0.000001902 0.000000611 0.000000391 32 1 -0.000001848 -0.000000103 -0.000000913 33 1 -0.000000324 0.000000182 -0.000000384 34 1 -0.000000700 -0.000000749 0.000000443 35 1 -0.000002029 -0.000001324 0.000000347 36 1 -0.000000410 0.000000058 -0.000000305 37 1 0.000001567 0.000000283 0.000000562 38 1 0.000001949 0.000000460 0.000000575 39 1 0.000002347 0.000000603 0.000000637 40 1 0.000000941 0.000000420 0.000000056 41 1 0.000000535 0.000000266 -0.000000000 42 1 -0.000000787 0.000000348 -0.000000827 43 1 -0.000000228 0.000000510 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000009 Search for a local minimum. Step number 150 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 7.73D-12 DEPred=-1.29D-12 R=-5.99D+00 Trust test=-5.99D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.07824225D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 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-3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00001 0.00001 -3.08996 D80 0.05222 0.00000 0.00000 0.00001 0.00001 0.05223 D81 0.06224 0.00000 0.00000 0.00001 0.00001 0.06226 D82 -3.07875 0.00000 0.00000 0.00001 0.00001 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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 0.000009 0.000004 NO Predicted change in Energy=-6.489240D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353761 7.722902 2 9 0 -0.353512 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740261 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904632 8.153370 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888310 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439317 1.434995 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409452 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171571 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212798 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062533 6.428582 12.129260 27 6 0 0.707216 6.896656 13.384002 28 6 0 0.552441 8.273064 13.593227 29 6 0 0.757170 9.172975 12.538523 30 6 0 1.111723 8.694495 11.288477 31 6 0 0.185249 8.759834 14.886362 32 1 0 5.327083 7.908250 0.477494 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315133 9.996490 1.675657 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604521 4.619035 9.947617 38 1 0 1.182143 5.359794 11.989208 39 1 0 0.550319 6.202918 14.202514 40 1 0 0.636984 10.238030 12.704098 41 1 0 1.271564 9.382208 10.465751 42 1 0 4.678251 8.595880 4.964103 43 1 0 5.011936 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662828 5.608121 4.195394 4.768618 7 N 6.499007 5.409683 3.608217 4.006297 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606974 4.746784 4.200824 4.255489 10 N 9.342354 14.559507 11.585991 11.711602 11.630333 11 C 7.249720 5.498134 4.849334 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809730 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719754 7.073191 6.352114 6.306129 26 C 4.675927 10.783798 8.427128 7.294737 7.213431 27 C 6.054418 11.958023 9.442702 8.635253 8.546825 28 C 6.759910 12.173048 9.297976 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480161 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989773 6.008096 5.569253 2.732524 3.433368 34 H 4.729957 2.553587 4.533170 2.448136 1.972144 35 H 8.027970 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813431 8.811714 7.136279 7.039046 39 H 6.739939 12.807626 10.468863 9.416920 9.311166 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951453 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552789 6.588275 13.656231 18 C 5.880050 4.696406 5.041971 6.829448 13.631752 19 C 5.862076 4.229972 4.607096 6.128161 12.880218 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602137 11.715363 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829223 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286135 4.216941 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747345 14.287947 36 H 6.271730 4.752496 4.176398 2.555202 9.724542 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552212 9.423932 4.074445 5.627806 39 H 13.398862 12.620337 11.574385 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204727 8.823994 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974042 4.736829 3.835185 2.397678 18 C 5.238674 5.729613 5.116702 4.363480 2.799918 19 C 5.069972 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681661 4.787967 5.746613 25 C 10.384103 9.028331 7.001456 6.157608 7.021815 26 C 11.491303 9.995203 8.120734 7.290044 8.227436 27 C 12.757795 11.318303 9.356515 8.550089 9.423759 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585857 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932686 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789907 38 H 11.463632 9.829887 8.164804 7.335737 8.364069 39 H 13.625097 12.102622 10.237482 9.437017 10.354075 40 H 12.455591 11.497425 9.149019 8.428145 8.946261 41 H 10.016376 9.044149 6.719622 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669617 4.969102 4.261262 2.989596 22 C 4.476019 5.642016 6.061662 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288569 25 C 7.823661 8.809553 9.055701 8.400711 7.402347 26 C 8.937730 9.958502 10.299223 9.716196 8.710705 27 C 10.163338 11.120279 11.369769 10.743392 9.795637 28 C 10.406223 11.262435 11.340562 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031807 8.254253 7.358825 31 C 11.765630 12.573252 12.590061 11.849698 11.036642 32 H 4.998292 5.238405 5.487042 5.389344 5.084798 33 H 4.298370 5.445180 6.348252 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133473 8.777426 7.672722 38 H 8.977503 10.066432 10.546164 10.052880 9.004650 39 H 11.041165 12.021418 12.331928 11.749529 10.791336 40 H 9.894612 10.590919 10.412864 9.552586 8.817901 41 H 7.491141 8.275769 8.192072 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871154 4.583456 6.218043 6.559868 7.927888 35 H 6.001879 7.050695 9.126754 8.863411 9.893416 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103110 5.912482 7.107361 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745707 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925888 10.206842 10.590850 9.772326 8.428682 35 H 11.131296 12.154814 12.072753 10.946683 9.804969 36 H 6.253651 7.325371 7.313212 6.220977 4.921857 37 H 2.885789 4.219177 5.267758 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313246 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978118 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277892 6.134407 7.332251 4.261878 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599375 10.693907 7.232788 6.964320 10.051239 38 H 4.576851 12.497789 9.255603 8.835365 11.406583 39 H 2.671842 14.632218 11.594138 11.015869 13.117254 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885348 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544385 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488058 10.397803 8.884594 43 H 3.317052 6.056957 7.692552 9.801914 9.050158 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679019 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961479098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000013 0.000007 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1787 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3411. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3222 1010. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000761 0.000000130 0.000000436 2 9 -0.000001463 -0.000001389 0.000000684 3 9 -0.000001213 -0.000000077 -0.000000563 4 8 -0.000000143 -0.000000132 0.000000049 5 1 -0.000000038 -0.000000345 0.000000344 6 7 -0.000001075 0.000000003 -0.000000612 7 7 -0.000001332 0.000000089 -0.000000836 8 7 -0.000000855 0.000000141 -0.000000658 9 7 0.000000479 -0.000000002 0.000000070 10 7 0.000002103 0.000000671 0.000000389 11 6 -0.000001490 -0.000000025 -0.000000800 12 6 -0.000000709 0.000000121 -0.000000530 13 6 -0.000000552 0.000000282 -0.000000586 14 6 -0.000000479 -0.000000048 -0.000000037 15 6 -0.000000803 -0.000000548 0.000000046 16 6 -0.000000947 -0.000000713 0.000000282 17 6 -0.000001431 -0.000001180 0.000000404 18 6 -0.000001903 -0.000001400 0.000000049 19 6 -0.000001618 0.000000090 -0.000000061 20 6 -0.000001097 -0.000000731 -0.000000100 21 6 -0.000000237 0.000000002 -0.000000035 22 6 0.000000316 0.000000222 0.000000001 23 6 0.000001193 0.000000275 0.000000284 24 6 0.000000980 0.000000373 0.000000158 25 6 0.000001217 0.000000319 0.000000271 26 6 0.000001730 0.000000472 0.000000392 27 6 0.000001955 0.000000448 0.000000465 28 6 0.000001685 0.000000507 0.000000291 29 6 0.000001180 0.000000473 0.000000107 30 6 0.000000945 0.000000292 0.000000126 31 6 0.000001868 0.000000657 0.000000521 32 1 -0.000001848 -0.000000103 -0.000000918 33 1 -0.000000324 0.000000184 -0.000000382 34 1 -0.000000707 -0.000000751 0.000000450 35 1 -0.000002058 -0.000001275 0.000000321 36 1 -0.000000408 -0.000000006 -0.000000315 37 1 0.000001578 0.000000331 0.000000520 38 1 0.000001919 0.000000483 0.000000588 39 1 0.000002323 0.000000606 0.000000647 40 1 0.000000956 0.000000424 0.000000074 41 1 0.000000550 0.000000264 0.000000024 42 1 -0.000000776 0.000000344 -0.000000842 43 1 -0.000000233 0.000000521 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000065 Search for a local minimum. Step number 151 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.64716335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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0.05218 D81 0.06226 -0.00000 0.00000 -0.00006 -0.00006 0.06219 D82 -3.07874 -0.00000 0.00000 -0.00006 -0.00006 -3.07880 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.293186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199688 5.353761 7.722906 2 9 0 -0.353528 7.414099 1.484390 3 9 0 2.963304 10.151450 4.811896 4 8 0 2.740285 5.924219 5.048017 5 1 0 1.794841 5.733454 4.986841 6 7 0 5.151507 6.093412 1.618920 7 7 0 4.904624 8.153384 2.518814 8 7 0 4.749092 7.200263 3.462763 9 7 0 1.888319 7.724065 8.746886 10 7 0 -0.113424 9.155271 15.937382 11 6 0 5.144334 7.439331 1.434985 12 6 0 4.894522 5.982194 2.908582 13 6 0 4.423726 7.547772 4.821982 14 6 0 2.926514 7.315734 5.137600 15 6 0 2.019883 8.094266 4.129288 16 6 0 1.196832 7.390911 3.244518 17 6 0 0.432046 8.102541 2.332746 18 6 0 0.409426 9.498730 2.320021 19 6 0 1.253605 10.187261 3.171581 20 6 0 2.052421 9.486094 4.033088 21 6 0 2.575594 7.839579 6.472955 22 6 0 2.212813 7.118831 7.595198 23 6 0 1.762093 5.501672 9.342433 24 6 0 1.641637 6.846401 9.726003 25 6 0 1.267530 7.319211 11.067515 26 6 0 1.062464 6.428579 12.129240 27 6 0 0.707142 6.896654 13.383980 28 6 0 0.552434 8.273067 13.593221 29 6 0 0.757232 9.172982 12.538533 30 6 0 1.111788 8.694501 11.288489 31 6 0 0.185237 8.759839 14.886354 32 1 0 5.327065 7.908264 0.477481 33 1 0 4.806032 5.068109 3.477523 34 1 0 1.175388 6.308197 3.204912 35 1 0 -0.315169 9.996461 1.675681 36 1 0 2.591973 8.917316 6.599776 37 1 0 1.604542 4.619034 9.947618 38 1 0 1.182017 5.359787 11.989177 39 1 0 0.550190 6.202914 14.202479 40 1 0 0.637097 10.238041 12.704120 41 1 0 1.271683 9.382216 10.465776 42 1 0 4.678252 8.595895 4.964093 43 1 0 5.011954 6.930236 5.505233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048616 0.000000 3 F 5.663471 5.437533 0.000000 4 O 2.787956 4.948825 4.239690 0.000000 5 H 2.791794 4.439282 4.573248 0.966435 0.000000 6 N 6.820481 5.662837 5.608119 4.195393 4.768612 7 N 6.499011 5.409690 3.608215 4.006296 4.649513 8 N 5.296966 5.476899 3.703876 2.859479 3.633447 9 N 2.600736 7.606958 4.746782 4.200824 4.255491 10 N 9.342355 14.559476 11.585986 11.711603 11.630333 11 C 7.249724 5.498142 4.849331 4.596631 5.171538 12 C 5.552906 5.623229 4.973420 3.036656 3.740194 13 C 4.263260 5.829198 2.985309 2.349679 3.198431 14 C 3.325872 4.910631 2.854596 1.406777 1.951159 15 C 4.522918 3.618176 2.363895 2.464173 2.521800 16 C 5.021121 2.345679 3.632859 2.790348 2.477997 17 C 6.303505 1.345655 4.092857 4.176811 3.809725 18 C 7.041092 2.371934 3.627365 5.064781 4.817532 19 C 6.706143 3.622143 2.369596 4.889249 4.839886 20 C 5.541896 4.071562 1.370747 3.766987 3.880502 21 C 2.807663 5.800567 2.873010 2.392943 2.693301 22 C 1.769733 6.634401 4.184111 2.862422 2.982867 23 C 1.684112 8.359550 6.602205 4.424637 4.361877 24 C 2.559647 8.498656 6.067833 4.892954 4.870500 25 C 3.989777 9.719728 7.073188 6.352115 6.306129 26 C 4.675928 10.783744 8.427128 7.294737 7.213421 27 C 6.054418 11.957969 9.442701 8.635253 8.546816 28 C 6.759911 12.173019 9.297972 9.128214 9.058862 29 C 6.313272 11.248180 8.094757 8.402071 8.362717 30 C 5.005742 9.995346 6.891812 7.019256 6.996079 31 C 8.183787 13.480131 10.542720 10.552814 10.476172 32 H 8.294706 5.790268 5.422767 5.614060 6.127049 33 H 4.989779 6.008103 5.569250 2.732523 3.433364 34 H 4.729948 2.553586 4.533170 2.448138 1.972137 35 H 8.027957 2.589722 4.539631 6.106686 5.795615 36 H 3.756891 6.091209 2.203972 3.374698 3.657041 37 H 2.417306 9.125386 7.670040 5.196106 5.087972 38 H 4.385973 10.813355 8.811719 7.136279 7.039026 39 H 6.739939 12.807556 10.468864 9.416919 9.311151 40 H 7.149152 11.611991 8.228362 9.035949 9.010441 41 H 4.961148 9.337028 5.951442 6.592924 6.603475 42 H 4.926029 6.230874 2.320336 3.301608 4.063021 43 H 3.913079 6.722328 3.879936 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007204 6.933346 6.031612 0.000000 10 N 15.559975 14.361148 13.530789 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009158 15.521212 12 C 1.319711 2.205922 1.346091 6.793906 14.314244 13 C 3.592274 2.429530 1.440174 4.675920 12.112881 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484688 3.304368 2.948232 4.634282 12.046071 16 C 4.468280 3.854313 3.564060 5.555645 12.881713 17 C 5.178750 4.476735 4.552793 6.588260 13.656204 18 C 5.880057 4.696411 5.041975 6.829433 13.631723 19 C 5.862081 4.229976 4.607100 6.128150 12.880196 20 C 5.190648 3.493451 3.580827 5.035034 12.104237 21 C 5.765941 4.599792 3.767502 2.378329 9.926593 22 C 6.738197 5.838307 4.849367 1.340891 8.896657 23 C 8.455231 7.966734 6.810131 2.304266 7.769152 24 C 8.866282 8.018657 7.000690 1.337840 6.855097 25 C 10.289013 9.327625 8.364667 2.436104 5.384586 26 C 11.282705 10.492733 9.449579 3.714921 4.829028 27 C 12.602151 11.715378 10.717280 4.856175 3.506357 28 C 13.011005 11.899511 11.017668 5.056971 2.591668 29 C 12.166814 10.891980 10.109212 4.213705 3.508636 30 C 10.797479 9.570037 8.758122 2.829221 4.829665 31 C 14.415216 13.251281 12.399978 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957788 16.436621 33 H 2.150582 3.232300 2.132965 6.582805 14.005500 34 H 4.286143 4.216947 3.692374 5.764237 13.110403 35 H 6.717258 5.599468 6.054678 7.747328 14.287912 36 H 6.271728 4.752494 4.176396 2.555202 9.724540 37 H 9.171802 8.863933 7.655343 3.341183 7.707537 38 H 11.128220 10.552240 9.423964 4.074448 5.627806 39 H 13.398883 12.620359 11.574411 5.819621 3.488078 40 H 12.666471 11.238240 10.561215 4.852353 3.491369 41 H 10.204711 8.823973 8.117603 2.466635 5.648761 42 H 4.204352 2.495286 2.051049 4.780516 11.986915 43 H 3.977835 3.228980 2.076943 4.571167 11.834273 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317795 3.258819 1.547610 0.000000 15 C 4.177368 3.770215 2.560652 1.563581 0.000000 16 C 4.342756 3.971177 3.595252 2.565387 1.398191 17 C 4.842673 4.974047 4.736831 3.835185 2.397678 18 C 5.238680 5.729618 5.116703 4.363480 2.799918 19 C 5.069976 5.568486 4.443016 3.861285 2.425904 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422077 22 C 6.829697 5.517960 3.572513 2.566697 3.605722 23 C 8.815997 7.171990 5.630745 4.725179 5.827940 24 C 9.020057 7.602982 5.681668 4.787967 5.746604 25 C 10.384107 9.028337 7.001463 6.157608 7.021805 26 C 11.491318 9.995222 8.120757 7.290046 8.227418 27 C 12.757808 11.318320 9.356536 8.550090 9.423742 28 C 13.023186 11.758543 9.614966 8.834607 9.578695 29 C 12.064038 10.956015 8.696531 7.932779 8.571659 30 C 10.720467 9.585850 7.355245 6.559548 7.241483 31 C 14.397073 13.166613 10.987514 10.229284 10.932675 32 H 1.081713 3.131628 4.452041 5.275456 4.930288 33 H 3.147873 1.080312 2.846481 3.367529 4.164738 34 H 4.490505 3.745136 3.834470 2.795864 2.181212 35 H 6.033492 6.691432 6.192932 5.447907 3.884714 36 H 5.947610 5.248008 2.896812 2.194298 2.666086 37 H 9.641013 7.888612 6.541976 5.670633 6.789898 38 H 11.463657 9.829918 8.164841 7.335742 8.364046 39 H 13.625117 12.102647 10.237512 9.437019 10.354053 40 H 12.455576 11.497411 9.149000 8.428140 8.946263 41 H 10.016358 9.044130 6.719595 5.949645 6.509201 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797877 2.392627 1.382703 0.000000 20 C 2.396594 2.725986 2.373645 1.368187 0.000000 21 C 3.539081 4.669613 4.969098 4.261260 2.989594 22 C 4.476010 5.642005 6.061652 5.468430 4.279987 23 C 6.408846 7.594028 8.192707 7.764838 6.644475 24 C 6.519508 7.596133 7.962522 7.366977 6.288561 25 C 7.823644 8.809530 9.055677 8.400694 7.402337 26 C 8.937697 9.958458 10.299178 9.716166 8.710688 27 C 10.163306 11.120235 11.369724 10.743361 9.795619 28 C 10.406204 11.262409 11.340535 10.619150 9.752822 29 C 9.473528 10.266922 10.229618 9.434773 8.609190 30 C 8.149358 9.000989 9.031806 8.254249 7.358821 31 C 11.765612 12.573226 12.590033 11.849676 11.036630 32 H 4.998297 5.238412 5.487049 5.389349 5.084799 33 H 4.298374 5.445185 6.348256 6.238513 5.235419 34 H 1.083651 2.129061 3.398417 3.879996 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379841 36 H 3.941330 4.851463 4.839200 3.893136 2.683750 37 H 7.265059 8.455522 9.133454 8.777413 7.672714 38 H 8.977457 10.066371 10.546105 10.052842 9.004630 39 H 11.041123 12.021361 12.331871 11.749490 10.791315 40 H 9.894620 10.590930 10.412873 9.552589 8.817900 41 H 7.491159 8.275792 8.192093 7.338508 6.480726 42 H 4.065613 5.019726 5.101873 4.180161 2.924758 43 H 4.458498 5.693376 6.158409 5.493571 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382214 0.000000 23 C 3.789656 2.423052 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470768 0.000000 26 C 6.022794 4.728349 3.019095 2.507103 1.400906 27 C 7.220976 5.985516 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216619 4.263463 2.792919 29 C 6.471139 5.547505 4.970244 3.755727 2.420902 30 C 5.105192 4.163578 3.795285 2.477413 1.401609 31 C 8.794655 7.743702 6.620966 5.693116 4.222594 32 H 6.597046 7.809204 9.853328 10.012247 11.356743 33 H 4.650646 5.280671 6.621986 7.226286 8.671587 34 H 3.871152 4.583448 6.218028 6.559853 7.927873 35 H 6.001874 7.050683 9.126732 8.863388 9.893389 36 H 1.085297 2.090257 4.458418 3.868477 4.926335 37 H 4.836128 3.486095 1.081721 2.238672 2.942567 38 H 6.206459 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057717 4.652330 3.404218 40 H 6.952539 6.189784 5.916059 4.624014 3.405215 41 H 4.474654 3.774765 4.069525 2.667300 2.148976 42 H 2.696266 3.896514 6.103119 5.912490 7.107369 43 H 2.774750 3.498387 5.227475 5.401940 6.716471 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495590 13.745718 13.962550 12.959625 11.630332 33 H 9.524567 10.875770 11.432068 10.739863 9.370663 34 H 8.925855 10.206810 10.590833 9.772325 8.428684 35 H 11.131242 12.154760 12.072720 10.946676 9.804967 36 H 6.253653 7.325373 7.313210 6.220971 4.921851 37 H 2.885789 4.219178 5.267761 5.307468 4.318584 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874615 3.395356 2.145871 1.084148 42 H 8.313273 9.463172 9.570184 8.548659 7.261361 43 H 7.728363 8.978151 9.333063 8.520557 7.195135 31 32 33 34 35 31 C 0.000000 32 H 15.322506 0.000000 33 H 12.850760 4.163917 0.000000 34 H 11.976938 5.218766 3.846258 0.000000 35 H 13.277858 6.134416 7.332256 4.261878 0.000000 36 H 8.630443 6.780960 5.428343 4.509914 5.819171 37 H 6.599379 10.693910 7.232796 6.964304 10.051217 38 H 4.576850 12.497812 9.255637 8.835318 11.406512 39 H 2.671842 14.632236 11.594165 11.015827 13.117184 40 H 2.674211 13.300916 11.368302 10.294095 11.072111 41 H 4.594478 10.880473 8.940851 7.885367 8.953277 42 H 10.893361 4.585137 3.830338 4.538539 6.140805 43 H 10.707477 5.131678 2.760711 4.516375 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536993 0.000000 38 H 6.609813 2.212511 0.000000 39 H 8.326941 4.660920 2.451281 0.000000 40 H 6.544376 6.333047 4.960388 4.305216 0.000000 41 H 4.111599 4.802831 4.302178 4.958979 2.478975 42 H 2.670455 7.078039 8.488101 10.397838 8.884570 43 H 3.317050 6.056971 7.692611 9.801961 9.050134 41 42 43 41 H 0.000000 42 H 6.518552 0.000000 43 H 6.678983 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167026 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5964438484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000055 -0.000031 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1951 1835. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 0.000000060 0.000000097 2 9 -0.000001416 -0.000001306 0.000000782 3 9 -0.000001246 -0.000000107 -0.000000629 4 8 -0.000000055 -0.000000139 0.000000142 5 1 -0.000000107 -0.000000365 0.000000384 6 7 -0.000001150 0.000000015 -0.000000564 7 7 -0.000001391 0.000000049 -0.000000861 8 7 -0.000000870 0.000000193 -0.000000567 9 7 0.000000443 0.000000336 0.000000039 10 7 0.000002098 0.000000686 0.000000427 11 6 -0.000001394 0.000000004 -0.000000812 12 6 -0.000000667 0.000000090 -0.000000603 13 6 -0.000000537 0.000000251 -0.000000686 14 6 -0.000000329 -0.000000027 -0.000000257 15 6 -0.000001008 -0.000000228 -0.000000160 16 6 -0.000000993 -0.000000766 0.000000317 17 6 -0.000001378 -0.000000955 0.000000358 18 6 -0.000001570 -0.000000767 0.000000389 19 6 -0.000001728 -0.000001474 -0.000000182 20 6 -0.000001353 -0.000000161 -0.000000287 21 6 -0.000000124 0.000000036 -0.000000265 22 6 0.000000339 0.000000060 0.000000104 23 6 0.000001218 0.000000203 0.000000562 24 6 0.000000911 0.000000158 0.000000291 25 6 0.000001198 0.000000368 0.000000308 26 6 0.000001698 0.000000432 0.000000559 27 6 0.000001956 0.000000585 0.000000511 28 6 0.000001654 0.000000553 0.000000419 29 6 0.000001147 0.000000372 0.000000199 30 6 0.000000914 0.000000412 0.000000174 31 6 0.000001934 0.000000555 0.000000244 32 1 -0.000001847 -0.000000105 -0.000000906 33 1 -0.000000323 0.000000172 -0.000000382 34 1 -0.000000687 -0.000000757 0.000000428 35 1 -0.000001980 -0.000001369 0.000000389 36 1 -0.000000412 0.000000128 -0.000000299 37 1 0.000001551 0.000000231 0.000000608 38 1 0.000001977 0.000000426 0.000000563 39 1 0.000002363 0.000000608 0.000000625 40 1 0.000000929 0.000000423 0.000000046 41 1 0.000000525 0.000000273 -0.000000029 42 1 -0.000000793 0.000000357 -0.000000809 43 1 -0.000000217 0.000000491 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000065 Search for a local minimum. Step number 152 out of a maximum of 236 All quantities 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= 5.00D-12 DEPred=-1.29D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.95625906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04928 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86532 D6 -0.76280 -0.00000 0.00000 -0.00001 -0.00001 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.401361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199661 5.353761 7.722901 2 9 0 -0.353512 7.414128 1.484363 3 9 0 2.963315 10.151450 4.811898 4 8 0 2.740260 5.924219 5.048015 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093398 1.618928 7 7 0 4.904633 8.153371 2.518825 8 7 0 4.749087 7.200249 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937392 11 6 0 5.144343 7.439318 1.434996 12 6 0 4.894509 5.982179 2.908588 13 6 0 4.423717 7.547758 4.821989 14 6 0 2.926502 7.315733 5.137599 15 6 0 2.019884 8.094274 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253631 10.187274 3.171570 20 6 0 2.052434 9.486101 4.033083 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762076 5.501672 9.342431 24 6 0 1.641628 6.846401 9.726003 25 6 0 1.267528 7.319211 11.067517 26 6 0 1.062536 6.428583 12.129260 27 6 0 0.707218 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757168 9.172975 12.538523 30 6 0 1.111720 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908252 0.477494 33 1 0 4.806008 5.068095 3.477527 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315131 9.996490 1.675655 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604518 4.619035 9.947617 38 1 0 1.182147 5.359795 11.989209 39 1 0 0.550324 6.202919 14.202515 40 1 0 0.636980 10.238030 12.704097 41 1 0 1.271559 9.382208 10.465750 42 1 0 4.678252 8.595879 4.964104 43 1 0 5.011935 6.930215 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948825 4.239692 0.000000 5 H 2.791793 4.439289 4.573249 0.966435 0.000000 6 N 6.820477 5.662827 5.608120 4.195395 4.768619 7 N 6.499007 5.409683 3.608216 4.006298 4.649518 8 N 5.296961 5.476893 3.703878 2.859481 3.633451 9 N 2.600736 7.606975 4.746784 4.200823 4.255489 10 N 9.342354 14.559508 11.585992 11.711602 11.630332 11 C 7.249721 5.498134 4.849332 4.596634 5.171545 12 C 5.552902 5.623221 4.973422 3.036658 3.740200 13 C 4.263254 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021130 2.345679 3.632860 2.790348 2.478003 17 C 6.303516 1.345655 4.092857 4.176812 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766988 3.880504 21 C 2.807664 5.800572 2.873011 2.392943 2.693298 22 C 1.769734 6.634412 4.184113 2.862421 2.982864 23 C 1.684113 8.359572 6.602207 4.424636 4.361878 24 C 2.559647 8.498678 6.067836 4.892953 4.870499 25 C 3.989777 9.719755 7.073192 6.352114 6.306129 26 C 4.675927 10.783800 8.427128 7.294737 7.213431 27 C 6.054418 11.958024 9.442702 8.635253 8.546825 28 C 6.759910 12.173049 9.297977 9.128213 9.058861 29 C 6.313271 11.248182 8.094765 8.402070 8.362707 30 C 5.005742 9.995343 6.891820 7.019255 6.996067 31 C 8.183786 13.480162 10.542725 10.552813 10.476171 32 H 8.294704 5.790260 5.422767 5.614062 6.127057 33 H 4.989775 6.008096 5.569252 2.732525 3.433369 34 H 4.729957 2.553587 4.533170 2.448137 1.972145 35 H 8.027970 2.589722 4.539630 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374697 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813433 8.811715 7.136279 7.039046 39 H 6.739939 12.807628 10.468864 9.416920 9.311166 40 H 7.149151 11.611974 8.228374 9.035948 9.010425 41 H 4.961147 9.336997 5.951454 6.592922 6.603453 42 H 4.926022 6.230873 2.320340 3.301608 4.063022 43 H 3.913068 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429529 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304366 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881733 17 C 5.178742 4.476730 4.552788 6.588275 13.656232 18 C 5.880049 4.696405 5.041970 6.829449 13.631753 19 C 5.862074 4.229971 4.607095 6.128161 12.880220 20 C 5.190646 3.493449 3.580826 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455226 7.966729 6.810125 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289009 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492715 9.449559 3.714921 4.829027 27 C 12.602137 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899507 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570046 8.758132 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286135 4.216942 3.692368 5.764248 13.110422 35 H 6.717248 5.599461 6.054672 7.747346 14.287950 36 H 6.271729 4.752495 4.176397 2.555202 9.724543 37 H 9.171799 8.863929 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423931 4.074445 5.627806 39 H 13.398862 12.620336 11.574384 5.819620 3.488078 40 H 12.666485 11.238258 10.561233 4.852356 3.491369 41 H 10.204728 8.823994 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986907 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736830 3.835185 2.397678 18 C 5.238673 5.729612 5.116702 4.363480 2.799918 19 C 5.069970 5.568480 4.443014 3.861284 2.425902 20 C 4.527614 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517958 3.572509 2.566697 3.605728 23 C 8.815993 7.171985 5.630737 4.725180 5.827949 24 C 9.020053 7.602977 5.681660 4.787967 5.746613 25 C 10.384103 9.028332 7.001455 6.157608 7.021815 26 C 11.491303 9.995204 8.120733 7.290044 8.227437 27 C 12.757795 11.318303 9.356514 8.550089 9.423760 28 C 13.023182 11.758538 9.614960 8.834608 9.578707 29 C 12.064045 10.956022 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367531 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691425 6.192931 5.447907 3.884714 36 H 5.947610 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541968 5.670634 6.789908 38 H 11.463631 9.829887 8.164802 7.335737 8.364069 39 H 13.625096 12.102622 10.237481 9.437017 10.354076 40 H 12.455592 11.497427 9.149020 8.428145 8.946261 41 H 10.016377 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476018 5.642016 6.061663 5.468438 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366992 6.288570 25 C 7.823661 8.809553 9.055702 8.400713 7.402348 26 C 8.937731 9.958504 10.299224 9.716198 8.710706 27 C 10.163339 11.120281 11.369771 10.743394 9.795638 28 C 10.406223 11.262436 11.340563 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000988 9.031808 8.254254 7.358825 31 C 11.765631 12.573253 12.590063 11.849700 11.036643 32 H 4.998293 5.238405 5.487041 5.389341 5.084797 33 H 4.298369 5.445179 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265075 8.455542 9.133473 8.777426 7.672722 38 H 8.977504 10.066433 10.546166 10.052882 9.004651 39 H 11.041166 12.021420 12.331930 11.749531 10.791337 40 H 9.894612 10.590919 10.412864 9.552587 8.817902 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597046 7.809203 9.853325 10.012244 11.356740 33 H 4.650647 5.280670 6.621980 7.226280 8.671581 34 H 3.871155 4.583456 6.218043 6.559868 7.927889 35 H 6.001880 7.050695 9.126754 8.863412 9.893418 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959632 11.630340 33 H 9.524548 10.875752 11.432062 10.739870 9.370671 34 H 8.925889 10.206843 10.590851 9.772326 8.428682 35 H 11.131298 12.154817 12.072755 10.946684 9.804970 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463147 9.570176 8.548670 7.261374 43 H 7.728325 8.978117 9.333050 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277894 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780960 5.428345 4.509915 5.819174 37 H 6.599374 10.693908 7.232790 6.964320 10.051240 38 H 4.576851 12.497789 9.255604 8.835367 11.406585 39 H 2.671842 14.632218 11.594139 11.015871 13.117257 40 H 2.674210 13.300931 11.368317 10.294084 11.072100 41 H 4.594478 10.880491 8.940871 7.885347 8.953251 42 H 10.893353 4.585137 3.830339 4.538536 6.140805 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670456 7.078030 8.488056 10.397801 8.884595 43 H 3.317052 6.056958 7.692550 9.801913 9.050160 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679021 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961237557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000058 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1867 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1951 1835. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000850 0.000000159 0.000000386 2 9 -0.000001451 -0.000001382 0.000000699 3 9 -0.000001192 -0.000000122 -0.000000551 4 8 -0.000000110 -0.000000089 -0.000000009 5 1 -0.000000085 -0.000000347 0.000000330 6 7 -0.000001029 0.000000010 -0.000000646 7 7 -0.000001294 0.000000116 -0.000000829 8 7 -0.000000841 0.000000139 -0.000000723 9 7 0.000000506 0.000000219 0.000000052 10 7 0.000002090 0.000000682 0.000000419 11 6 -0.000001546 -0.000000053 -0.000000767 12 6 -0.000000730 0.000000130 -0.000000515 13 6 -0.000000622 0.000000285 -0.000000582 14 6 -0.000000444 -0.000000085 -0.000000173 15 6 -0.000000825 -0.000000474 0.000000051 16 6 -0.000000955 -0.000000773 0.000000262 17 6 -0.000001380 -0.000001014 0.000000412 18 6 -0.000001705 -0.000001022 0.000000239 19 6 -0.000001679 -0.000000824 -0.000000096 20 6 -0.000001256 -0.000000322 -0.000000256 21 6 -0.000000192 0.000000074 -0.000000167 22 6 0.000000241 0.000000060 0.000000062 23 6 0.000001129 0.000000233 0.000000316 24 6 0.000000979 0.000000227 0.000000313 25 6 0.000001217 0.000000367 0.000000263 26 6 0.000001726 0.000000436 0.000000421 27 6 0.000001930 0.000000562 0.000000512 28 6 0.000001673 0.000000502 0.000000334 29 6 0.000001155 0.000000441 0.000000210 30 6 0.000000948 0.000000310 0.000000110 31 6 0.000001915 0.000000612 0.000000385 32 1 -0.000001848 -0.000000110 -0.000000911 33 1 -0.000000329 0.000000178 -0.000000370 34 1 -0.000000714 -0.000000757 0.000000473 35 1 -0.000002051 -0.000001339 0.000000349 36 1 -0.000000416 0.000000080 -0.000000285 37 1 0.000001563 0.000000281 0.000000548 38 1 0.000001930 0.000000460 0.000000579 39 1 0.000002345 0.000000601 0.000000628 40 1 0.000000949 0.000000413 0.000000053 41 1 0.000000542 0.000000274 0.000000002 42 1 -0.000000771 0.000000361 -0.000000840 43 1 -0.000000222 0.000000503 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000829 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 0.000000023 Search for a local minimum. Step number 153 out of a maximum of 236 All quantities 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= -2.27D-11 DEPred=-1.40D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.16415377D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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1.02084 D45 0.09629 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19649 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00003 -0.00003 -3.08998 D80 0.05224 -0.00000 0.00000 -0.00003 -0.00003 0.05221 D81 0.06226 -0.00000 0.00000 -0.00003 -0.00003 0.06223 D82 -3.07874 -0.00000 0.00000 -0.00003 -0.00003 -3.07877 D83 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-3.122526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199676 5.353761 7.722904 2 9 0 -0.353520 7.414115 1.484376 3 9 0 2.963310 10.151451 4.811897 4 8 0 2.740272 5.924219 5.048015 5 1 0 1.794827 5.733460 4.986841 6 7 0 5.151504 6.093404 1.618925 7 7 0 4.904628 8.153377 2.518819 8 7 0 4.749089 7.200255 3.462767 9 7 0 1.888314 7.724065 8.746886 10 7 0 -0.113416 9.155269 15.937387 11 6 0 5.144338 7.439323 1.434990 12 6 0 4.894515 5.982186 2.908585 13 6 0 4.423721 7.547765 4.821986 14 6 0 2.926508 7.315734 5.137599 15 6 0 2.019884 8.094271 4.129284 16 6 0 1.196833 7.390920 3.244511 17 6 0 0.432054 8.102553 2.332736 18 6 0 0.409440 9.498743 2.320011 19 6 0 1.253619 10.187267 3.171576 20 6 0 2.052428 9.486098 4.033086 21 6 0 2.575587 7.839579 6.472955 22 6 0 2.212805 7.118832 7.595198 23 6 0 1.762085 5.501671 9.342432 24 6 0 1.641633 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062501 6.428581 12.129251 27 6 0 0.707182 6.896655 13.383992 28 6 0 0.552437 8.273066 13.593224 29 6 0 0.757198 9.172978 12.538527 30 6 0 1.111753 8.694498 11.288482 31 6 0 0.185243 8.759837 14.886357 32 1 0 5.327074 7.908257 0.477488 33 1 0 4.806019 5.068101 3.477526 34 1 0 1.175386 6.308205 3.204904 35 1 0 -0.315150 9.996477 1.675669 36 1 0 2.591968 8.917316 6.599776 37 1 0 1.604531 4.619034 9.947618 38 1 0 1.182085 5.359791 11.989194 39 1 0 0.550260 6.202917 14.202498 40 1 0 0.637035 10.238035 12.704107 41 1 0 1.271618 9.382212 10.465762 42 1 0 4.678252 8.595887 4.964099 43 1 0 5.011944 6.930225 5.505238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048624 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791794 4.439286 4.573248 0.966435 0.000000 6 N 6.820478 5.662832 5.608120 4.195393 4.768616 7 N 6.499009 5.409686 3.608216 4.006297 4.649515 8 N 5.296962 5.476896 3.703878 2.859480 3.633449 9 N 2.600736 7.606967 4.746784 4.200824 4.255489 10 N 9.342355 14.559492 11.585989 11.711603 11.630332 11 C 7.249721 5.498138 4.849332 4.596632 5.171541 12 C 5.552903 5.623225 4.973421 3.036657 3.740197 13 C 4.263256 5.829197 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021127 2.345679 3.632859 2.790348 2.478000 17 C 6.303512 1.345655 4.092857 4.176811 3.809728 18 C 7.041098 2.371933 3.627365 5.064780 4.817534 19 C 6.706146 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634407 4.184113 2.862422 2.982865 23 C 1.684113 8.359562 6.602207 4.424637 4.361877 24 C 2.559647 8.498668 6.067835 4.892954 4.870499 25 C 3.989777 9.719742 7.073191 6.352115 6.306129 26 C 4.675928 10.783773 8.427129 7.294738 7.213426 27 C 6.054419 11.957998 9.442702 8.635254 8.546821 28 C 6.759911 12.173034 9.297975 9.128214 9.058861 29 C 6.313272 11.248180 8.094761 8.402071 8.362711 30 C 5.005742 9.995344 6.891816 7.019256 6.996072 31 C 8.183787 13.480146 10.542723 10.552814 10.476170 32 H 8.294704 5.790263 5.422767 5.614060 6.127053 33 H 4.989776 6.008100 5.569251 2.732524 3.433367 34 H 4.729953 2.553587 4.533170 2.448137 1.972141 35 H 8.027965 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203973 3.374698 3.657039 37 H 2.417307 9.125399 7.670042 5.196106 5.087972 38 H 4.385974 10.813397 8.811718 7.136280 7.039037 39 H 6.739940 12.807594 10.468865 9.416920 9.311159 40 H 7.149152 11.611981 8.228368 9.035948 9.010432 41 H 4.961147 9.337011 5.951449 6.592923 6.603462 42 H 4.926025 6.230873 2.320338 3.301608 4.063021 43 H 3.913072 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361146 13.530786 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484687 3.304367 2.948232 4.634286 12.046077 16 C 4.468277 3.854311 3.564058 5.555652 12.881723 17 C 5.178747 4.476732 4.552791 6.588268 13.656218 18 C 5.880054 4.696408 5.041973 6.829441 13.631738 19 C 5.862078 4.229973 4.607098 6.128156 12.880207 20 C 5.190648 3.493451 3.580827 5.035038 12.104243 21 C 5.765941 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455228 7.966732 6.810128 2.304266 7.769151 24 C 8.866280 8.018655 7.000687 1.337840 6.855097 25 C 10.289011 9.327623 8.364665 2.436104 5.384586 26 C 11.282697 10.492724 9.449569 3.714921 4.829027 27 C 12.602144 11.715370 10.717271 4.856175 3.506357 28 C 13.011002 11.899510 11.017666 5.056971 2.591668 29 C 12.166817 10.891984 10.109216 4.213706 3.508636 30 C 10.797482 9.570042 8.758127 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286139 4.216944 3.692371 5.764243 13.110412 35 H 6.717255 5.599465 6.054676 7.747337 14.287930 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171800 8.863931 7.655340 3.341183 7.707535 38 H 11.128206 10.552225 9.423947 4.074447 5.627806 39 H 13.398872 12.620348 11.574397 5.819621 3.488078 40 H 12.666478 11.238249 10.561224 4.852355 3.491369 41 H 10.204720 8.823984 8.117615 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780513 11.986911 43 H 3.977835 3.228980 2.076943 4.571163 11.834267 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971175 3.595251 2.565387 1.398191 17 C 4.842669 4.974045 4.736830 3.835185 2.397678 18 C 5.238677 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605726 23 C 8.815995 7.171987 5.630741 4.725180 5.827945 24 C 9.020055 7.602979 5.681664 4.787967 5.746609 25 C 10.384105 9.028334 7.001459 6.157608 7.021810 26 C 11.491310 9.995213 8.120745 7.290045 8.227428 27 C 12.757801 11.318311 9.356525 8.550090 9.423751 28 C 13.023184 11.758540 9.614963 8.834607 9.578701 29 C 12.064042 10.956018 8.696535 7.932780 8.571660 30 C 10.720472 9.585854 7.355250 6.559550 7.241484 31 C 14.397071 13.166610 10.987511 10.229284 10.932681 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490501 3.745132 3.834468 2.795863 2.181212 35 H 6.033488 6.691430 6.192932 5.447907 3.884714 36 H 5.947611 5.248009 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541972 5.670634 6.789904 38 H 11.463644 9.829902 8.164822 7.335740 8.364059 39 H 13.625106 12.102634 10.237496 9.437018 10.354065 40 H 12.455584 11.497419 9.149010 8.428142 8.946261 41 H 10.016367 9.044140 6.719610 5.949648 6.509197 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152398 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969100 4.261261 2.989595 22 C 4.476015 5.642011 6.061658 5.468434 4.279990 23 C 6.408855 7.594038 8.192718 7.764845 6.644480 24 C 6.519516 7.596144 7.962533 7.366985 6.288566 25 C 7.823653 8.809542 9.055690 8.400704 7.402343 26 C 8.937715 9.958482 10.299202 9.716182 8.710698 27 C 10.163323 11.120259 11.369748 10.743378 9.795629 28 C 10.406214 11.262423 11.340549 10.619161 9.752828 29 C 9.473529 10.266923 10.229620 9.434776 8.609193 30 C 8.149358 9.000988 9.031806 8.254251 7.358823 31 C 11.765621 12.573240 12.590048 11.849688 11.036636 32 H 4.998294 5.238408 5.487046 5.389345 5.084798 33 H 4.298372 5.445183 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941331 4.851464 4.839202 3.893137 2.683750 37 H 7.265068 8.455533 9.133465 8.777420 7.672719 38 H 8.977483 10.066404 10.546137 10.052863 9.004642 39 H 11.041146 12.021392 12.331902 11.749511 10.791327 40 H 9.894615 10.590923 10.412867 9.552587 8.817900 41 H 7.491148 8.275779 8.192081 7.338501 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853327 10.012245 11.356742 33 H 4.650646 5.280670 6.621982 7.226282 8.671583 34 H 3.871153 4.583452 6.218036 6.559861 7.927881 35 H 6.001877 7.050690 9.126744 8.863400 9.893403 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206456 4.843946 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916057 4.624014 3.405215 41 H 4.474658 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103114 5.912486 7.107365 43 H 2.774749 3.498383 5.227467 5.401933 6.716464 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495584 13.745712 13.962549 12.959629 11.630336 33 H 9.524557 10.875760 11.432065 10.739866 9.370667 34 H 8.925873 10.206828 10.590842 9.772325 8.428682 35 H 11.131271 12.154789 12.072737 10.946679 9.804967 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313259 9.463160 9.570181 8.548665 7.261368 43 H 7.728344 8.978133 9.333056 8.520562 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976946 5.218762 3.846255 0.000000 35 H 13.277875 6.134411 7.332254 4.261878 0.000000 36 H 8.630443 6.780960 5.428345 4.509914 5.819172 37 H 6.599377 10.693908 7.232792 6.964313 10.051229 38 H 4.576851 12.497800 9.255619 8.835344 11.406550 39 H 2.671842 14.632227 11.594151 11.015850 13.117221 40 H 2.674210 13.300924 11.368309 10.294088 11.072103 41 H 4.594478 10.880482 8.940860 7.885356 8.953262 42 H 10.893357 4.585138 3.830339 4.538537 6.140805 43 H 10.707471 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609810 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544381 6.333045 4.960388 4.305216 0.000000 41 H 4.111605 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078035 8.488078 10.397820 8.884583 43 H 3.317051 6.056964 7.692579 9.801936 9.050147 41 42 43 41 H 0.000000 42 H 6.518570 0.000000 43 H 6.679003 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962530067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000028 -0.000016 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2384 1527. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 0.000000114 0.000000255 2 9 -0.000001455 -0.000001360 0.000000716 3 9 -0.000001175 -0.000000053 -0.000000547 4 8 -0.000000105 -0.000000099 0.000000117 5 1 -0.000000057 -0.000000361 0.000000371 6 7 -0.000001113 0.000000009 -0.000000622 7 7 -0.000001375 0.000000035 -0.000000815 8 7 -0.000000856 0.000000173 -0.000000639 9 7 0.000000447 0.000000175 0.000000082 10 7 0.000002098 0.000000680 0.000000415 11 6 -0.000001425 -0.000000008 -0.000000823 12 6 -0.000000701 0.000000134 -0.000000511 13 6 -0.000000526 0.000000258 -0.000000620 14 6 -0.000000415 -0.000000074 -0.000000227 15 6 -0.000000942 -0.000000394 -0.000000079 16 6 -0.000000952 -0.000000710 0.000000305 17 6 -0.000001354 -0.000001081 0.000000438 18 6 -0.000001740 -0.000001053 0.000000216 19 6 -0.000001640 -0.000000732 -0.000000098 20 6 -0.000001322 -0.000000483 -0.000000269 21 6 -0.000000172 0.000000042 -0.000000118 22 6 0.000000333 0.000000099 0.000000040 23 6 0.000001199 0.000000235 0.000000437 24 6 0.000000954 0.000000280 0.000000202 25 6 0.000001206 0.000000341 0.000000297 26 6 0.000001724 0.000000443 0.000000481 27 6 0.000001963 0.000000516 0.000000488 28 6 0.000001665 0.000000529 0.000000360 29 6 0.000001156 0.000000424 0.000000148 30 6 0.000000920 0.000000365 0.000000147 31 6 0.000001906 0.000000606 0.000000374 32 1 -0.000001846 -0.000000103 -0.000000918 33 1 -0.000000322 0.000000181 -0.000000387 34 1 -0.000000702 -0.000000734 0.000000437 35 1 -0.000002029 -0.000001324 0.000000344 36 1 -0.000000408 0.000000052 -0.000000306 37 1 0.000001567 0.000000280 0.000000569 38 1 0.000001953 0.000000458 0.000000574 39 1 0.000002350 0.000000603 0.000000635 40 1 0.000000938 0.000000421 0.000000054 41 1 0.000000532 0.000000263 0.000000002 42 1 -0.000000791 0.000000340 -0.000000824 43 1 -0.000000227 0.000000513 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000015 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.82D-12 DEPred=-3.12D-12 R=-5.83D-01 Trust test=-5.83D-01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.80503776D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 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D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 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0.06226 D82 -3.07877 0.00000 0.00000 0.00003 0.00003 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-2.545235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722902 2 9 0 -0.353512 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740261 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093398 1.618928 7 7 0 4.904633 8.153371 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439317 1.434995 12 6 0 4.894509 5.982179 2.908588 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409452 9.498752 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062534 6.428582 12.129260 27 6 0 0.707216 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757169 9.172975 12.538523 30 6 0 1.111722 8.694496 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327083 7.908251 0.477494 33 1 0 4.806008 5.068095 3.477527 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315133 9.996490 1.675656 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182144 5.359794 11.989208 39 1 0 0.550320 6.202919 14.202514 40 1 0 0.636983 10.238030 12.704098 41 1 0 1.271563 9.382208 10.465751 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011936 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439288 4.573249 0.966435 0.000000 6 N 6.820477 5.662827 5.608121 4.195395 4.768619 7 N 6.499007 5.409683 3.608217 4.006298 4.649517 8 N 5.296960 5.476893 3.703879 2.859481 3.633451 9 N 2.600736 7.606974 4.746784 4.200824 4.255489 10 N 9.342354 14.559507 11.585992 11.711602 11.630333 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036658 3.740199 13 C 4.263254 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021130 2.345679 3.632860 2.790348 2.478003 17 C 6.303516 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634412 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719754 7.073191 6.352114 6.306129 26 C 4.675927 10.783798 8.427128 7.294737 7.213431 27 C 6.054418 11.958023 9.442702 8.635253 8.546825 28 C 6.759910 12.173048 9.297977 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480161 10.542725 10.552813 10.476171 32 H 8.294704 5.790260 5.422768 5.614062 6.127056 33 H 4.989773 6.008096 5.569252 2.732525 3.433369 34 H 4.729957 2.553587 4.533170 2.448137 1.972144 35 H 8.027970 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813431 8.811714 7.136279 7.039046 39 H 6.739939 12.807627 10.468863 9.416920 9.311166 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951454 6.592923 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913068 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552788 6.588275 13.656231 18 C 5.880050 4.696406 5.041971 6.829449 13.631752 19 C 5.862075 4.229972 4.607096 6.128161 12.880219 20 C 5.190647 3.493450 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455226 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289009 9.327620 8.364662 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602137 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747345 14.287948 36 H 6.271729 4.752495 4.176397 2.555202 9.724543 37 H 9.171798 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423932 4.074445 5.627806 39 H 13.398862 12.620337 11.574385 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823994 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517958 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630737 4.725180 5.827949 24 C 9.020053 7.602977 5.681661 4.787967 5.746613 25 C 10.384103 9.028331 7.001456 6.157608 7.021815 26 C 11.491303 9.995204 8.120733 7.290044 8.227436 27 C 12.757795 11.318303 9.356515 8.550089 9.423759 28 C 13.023183 11.758538 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932686 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888607 6.541968 5.670634 6.789907 38 H 11.463632 9.829887 8.164804 7.335737 8.364069 39 H 13.625097 12.102622 10.237482 9.437017 10.354075 40 H 12.455591 11.497426 9.149019 8.428145 8.946261 41 H 10.016376 9.044150 6.719622 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669617 4.969102 4.261263 2.989596 22 C 4.476018 5.642016 6.061662 5.468437 4.279992 23 C 6.408861 7.594046 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288569 25 C 7.823661 8.809553 9.055701 8.400712 7.402347 26 C 8.937730 9.958503 10.299223 9.716197 8.710705 27 C 10.163338 11.120279 11.369769 10.743393 9.795637 28 C 10.406223 11.262435 11.340562 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765630 12.573253 12.590062 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298370 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265074 8.455541 9.133473 8.777426 7.672722 38 H 8.977503 10.066432 10.546164 10.052881 9.004651 39 H 11.041165 12.021418 12.331928 11.749530 10.791337 40 H 9.894612 10.590919 10.412865 9.552587 8.817901 41 H 7.491141 8.275768 8.192072 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621979 7.226280 8.671580 34 H 3.871154 4.583456 6.218042 6.559868 7.927888 35 H 6.001879 7.050695 9.126754 8.863411 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103110 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745707 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432062 10.739869 9.370670 34 H 8.925889 10.206843 10.590850 9.772326 8.428682 35 H 11.131296 12.154815 12.072753 10.946684 9.804969 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313246 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978118 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277893 6.134406 7.332251 4.261878 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232789 6.964320 10.051239 38 H 4.576851 12.497789 9.255603 8.835365 11.406583 39 H 2.671842 14.632218 11.594138 11.015870 13.117254 40 H 2.674210 13.300931 11.368316 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885348 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140805 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670456 7.078031 8.488057 10.397803 8.884594 43 H 3.317052 6.056957 7.692552 9.801914 9.050159 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679020 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961388858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000026 0.000015 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 365 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2899. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2923 925. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000807 0.000000134 0.000000334 2 9 -0.000001454 -0.000001374 0.000000699 3 9 -0.000001207 -0.000000105 -0.000000569 4 8 -0.000000099 -0.000000104 0.000000034 5 1 -0.000000087 -0.000000355 0.000000343 6 7 -0.000001059 0.000000002 -0.000000634 7 7 -0.000001325 0.000000076 -0.000000821 8 7 -0.000000840 0.000000155 -0.000000705 9 7 0.000000493 0.000000195 0.000000042 10 7 0.000002098 0.000000677 0.000000405 11 6 -0.000001506 -0.000000016 -0.000000783 12 6 -0.000000721 0.000000133 -0.000000500 13 6 -0.000000598 0.000000271 -0.000000607 14 6 -0.000000430 -0.000000039 -0.000000169 15 6 -0.000000855 -0.000000458 0.000000007 16 6 -0.000000945 -0.000000744 0.000000300 17 6 -0.000001386 -0.000001025 0.000000408 18 6 -0.000001728 -0.000001054 0.000000219 19 6 -0.000001683 -0.000000752 -0.000000109 20 6 -0.000001239 -0.000000399 -0.000000228 21 6 -0.000000185 0.000000048 -0.000000170 22 6 0.000000272 0.000000094 0.000000069 23 6 0.000001162 0.000000230 0.000000364 24 6 0.000000964 0.000000250 0.000000275 25 6 0.000001211 0.000000363 0.000000272 26 6 0.000001720 0.000000448 0.000000445 27 6 0.000001939 0.000000551 0.000000506 28 6 0.000001673 0.000000508 0.000000340 29 6 0.000001159 0.000000426 0.000000191 30 6 0.000000943 0.000000318 0.000000124 31 6 0.000001905 0.000000613 0.000000395 32 1 -0.000001846 -0.000000108 -0.000000915 33 1 -0.000000326 0.000000173 -0.000000378 34 1 -0.000000710 -0.000000758 0.000000455 35 1 -0.000002034 -0.000001332 0.000000357 36 1 -0.000000414 0.000000070 -0.000000291 37 1 0.000001563 0.000000277 0.000000556 38 1 0.000001937 0.000000452 0.000000577 39 1 0.000002344 0.000000604 0.000000632 40 1 0.000000945 0.000000420 0.000000057 41 1 0.000000540 0.000000273 -0.000000001 42 1 -0.000000775 0.000000356 -0.000000834 43 1 -0.000000221 0.000000504 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000012 Search for a local minimum. Step number 155 out of a maximum of 236 All quantities 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= 8.19D-12 DEPred=-2.55D-12 R=-3.22D+00 Trust test=-3.22D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.95412137D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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1.02084 D45 0.09629 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19649 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.094311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484372 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740268 5.924219 5.048015 5 1 0 1.794823 5.733461 4.986840 6 7 0 5.151504 6.093401 1.618926 7 7 0 4.904630 8.153374 2.518821 8 7 0 4.749088 7.200253 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439320 1.434992 12 6 0 4.894513 5.982183 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244509 17 6 0 0.432056 8.102557 2.332733 18 6 0 0.409444 9.498747 2.320009 19 6 0 1.253622 10.187270 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062513 6.428581 12.129254 27 6 0 0.707194 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757188 9.172977 12.538526 30 6 0 1.111742 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908254 0.477490 33 1 0 4.806016 5.068099 3.477527 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315144 9.996482 1.675665 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182106 5.359792 11.989199 39 1 0 0.550281 6.202917 14.202504 40 1 0 0.637016 10.238033 12.704104 41 1 0 1.271599 9.382210 10.465758 42 1 0 4.678252 8.595884 4.964100 43 1 0 5.011941 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296961 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342355 14.559497 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552903 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783782 8.427128 7.294738 7.213428 27 C 6.054419 11.958007 9.442702 8.635253 8.546822 28 C 6.759911 12.173039 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476170 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989775 6.008099 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196106 5.087973 38 H 4.385973 10.813409 8.811716 7.136280 7.039040 39 H 6.739940 12.807605 10.468864 9.416920 9.311161 40 H 7.149152 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337006 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468276 3.854310 3.564057 5.555653 12.881726 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880053 4.696408 5.041973 6.829444 13.631742 19 C 5.862078 4.229973 4.607097 6.128157 12.880211 20 C 5.190648 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436104 5.384585 26 C 11.282694 10.492721 9.449565 3.714921 4.829027 27 C 12.602141 11.715367 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109217 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251279 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717254 5.599464 6.054675 7.747339 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128202 10.552220 9.423942 4.074446 5.627806 39 H 13.398868 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238252 10.561227 4.852355 3.491369 41 H 10.204722 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815994 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491308 9.995209 8.120741 7.290045 8.227431 27 C 12.757799 11.318308 9.356522 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696537 7.932781 8.571661 30 C 10.720473 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164815 7.335739 8.364062 39 H 13.625103 12.102630 10.237492 9.437018 10.354068 40 H 12.455587 11.497421 9.149013 8.428143 8.946261 41 H 10.016371 9.044144 6.719614 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192721 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055693 8.400706 7.402344 26 C 8.937720 9.958489 10.299209 9.716187 8.710700 27 C 10.163328 11.120266 11.369755 10.743383 9.795632 28 C 10.406217 11.262427 11.340553 10.619164 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765624 12.573244 12.590052 11.849691 11.036638 32 H 4.998294 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265070 8.455536 9.133468 8.777422 7.672720 38 H 8.977490 10.066414 10.546146 10.052869 9.004645 39 H 11.041152 12.021401 12.331911 11.749517 10.791330 40 H 9.894613 10.590921 10.412865 9.552586 8.817900 41 H 7.491145 8.275775 8.192077 7.338498 6.480722 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871153 4.583454 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126747 8.863404 9.893408 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227465 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745710 13.962549 12.959630 11.630338 33 H 9.524553 10.875757 11.432064 10.739867 9.370668 34 H 8.925878 10.206833 10.590845 9.772325 8.428682 35 H 11.131279 12.154797 12.072742 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463156 9.570180 8.548667 7.261370 43 H 7.728338 8.978128 9.333054 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218761 3.846254 0.000000 35 H 13.277881 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232791 6.964316 10.051233 38 H 4.576851 12.497796 9.255613 8.835351 11.406562 39 H 2.671842 14.632224 11.594146 11.015857 13.117232 40 H 2.674210 13.300926 11.368311 10.294086 11.072101 41 H 4.594478 10.880485 8.940863 7.885353 8.953257 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544382 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078034 8.488071 10.397814 8.884587 43 H 3.317051 6.056961 7.692570 9.801928 9.050151 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962106728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000017 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000752 0.000000120 0.000000268 2 9 -0.000001450 -0.000001360 0.000000721 3 9 -0.000001207 -0.000000084 -0.000000574 4 8 -0.000000109 -0.000000121 0.000000091 5 1 -0.000000058 -0.000000352 0.000000365 6 7 -0.000001103 0.000000009 -0.000000614 7 7 -0.000001360 0.000000061 -0.000000829 8 7 -0.000000857 0.000000170 -0.000000640 9 7 0.000000460 0.000000180 0.000000061 10 7 0.000002097 0.000000681 0.000000417 11 6 -0.000001444 -0.000000017 -0.000000811 12 6 -0.000000699 0.000000119 -0.000000535 13 6 -0.000000540 0.000000266 -0.000000616 14 6 -0.000000422 -0.000000071 -0.000000168 15 6 -0.000000904 -0.000000383 -0.000000050 16 6 -0.000000967 -0.000000739 0.000000288 17 6 -0.000001382 -0.000001074 0.000000408 18 6 -0.000001738 -0.000001060 0.000000215 19 6 -0.000001642 -0.000000727 -0.000000090 20 6 -0.000001273 -0.000000434 -0.000000236 21 6 -0.000000180 0.000000042 -0.000000124 22 6 0.000000329 0.000000112 0.000000025 23 6 0.000001191 0.000000236 0.000000421 24 6 0.000000952 0.000000264 0.000000230 25 6 0.000001208 0.000000341 0.000000293 26 6 0.000001721 0.000000443 0.000000475 27 6 0.000001958 0.000000522 0.000000489 28 6 0.000001667 0.000000532 0.000000356 29 6 0.000001156 0.000000423 0.000000161 30 6 0.000000923 0.000000361 0.000000149 31 6 0.000001909 0.000000602 0.000000367 32 1 -0.000001847 -0.000000104 -0.000000914 33 1 -0.000000324 0.000000181 -0.000000385 34 1 -0.000000702 -0.000000748 0.000000441 35 1 -0.000002030 -0.000001323 0.000000346 36 1 -0.000000410 0.000000051 -0.000000305 37 1 0.000001566 0.000000279 0.000000567 38 1 0.000001950 0.000000457 0.000000574 39 1 0.000002348 0.000000603 0.000000634 40 1 0.000000941 0.000000418 0.000000054 41 1 0.000000535 0.000000266 -0.000000001 42 1 -0.000000788 0.000000346 -0.000000828 43 1 -0.000000228 0.000000511 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000009 Search for a local minimum. Step number 156 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.86D-11 DEPred=-1.09D-12 R= 1.70D+01 Trust test= 1.70D+01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.29600594D-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= 1.28679246D-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 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19649 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10824 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 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0.06226 D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.930177D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199665 5.353761 7.722902 2 9 0 -0.353512 7.414127 1.484364 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740261 5.924220 5.048014 5 1 0 1.794816 5.733464 4.986840 6 7 0 5.151502 6.093398 1.618928 7 7 0 4.904632 8.153371 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888310 7.724066 8.746886 10 7 0 -0.113408 9.155265 15.937392 11 6 0 5.144343 7.439317 1.434995 12 6 0 4.894510 5.982179 2.908588 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094274 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102562 2.332727 18 6 0 0.409452 9.498752 2.320003 19 6 0 1.253629 10.187273 3.171571 20 6 0 2.052433 9.486101 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212798 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062532 6.428582 12.129259 27 6 0 0.707214 6.896656 13.384001 28 6 0 0.552441 8.273064 13.593227 29 6 0 0.757171 9.172975 12.538523 30 6 0 1.111724 8.694496 11.288477 31 6 0 0.185249 8.759834 14.886361 32 1 0 5.327083 7.908251 0.477493 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204897 35 1 0 -0.315134 9.996489 1.675657 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604521 4.619035 9.947617 38 1 0 1.182141 5.359794 11.989208 39 1 0 0.550317 6.202918 14.202513 40 1 0 0.636986 10.238030 12.704098 41 1 0 1.271566 9.382208 10.465751 42 1 0 4.678251 8.595880 4.964103 43 1 0 5.011936 6.930217 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239692 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662828 5.608121 4.195394 4.768618 7 N 6.499007 5.409683 3.608217 4.006297 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606974 4.746784 4.200824 4.255489 10 N 9.342354 14.559507 11.585991 11.711602 11.630332 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623222 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303516 1.345655 4.092857 4.176811 3.809730 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634412 4.184112 2.862421 2.982865 23 C 1.684113 8.359571 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719754 7.073191 6.352114 6.306129 26 C 4.675927 10.783797 8.427128 7.294737 7.213431 27 C 6.054418 11.958022 9.442702 8.635253 8.546825 28 C 6.759910 12.173048 9.297976 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480161 10.542724 10.552813 10.476171 32 H 8.294703 5.790260 5.422769 5.614061 6.127056 33 H 4.989773 6.008096 5.569252 2.732524 3.433369 34 H 4.729957 2.553587 4.533170 2.448136 1.972144 35 H 8.027970 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813430 8.811715 7.136279 7.039045 39 H 6.739939 12.807625 10.468863 9.416920 9.311166 40 H 7.149151 11.611975 8.228372 9.035948 9.010426 41 H 4.961147 9.336999 5.951453 6.592923 6.603454 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913068 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314239 13 C 3.592274 2.429530 1.440174 4.675916 12.112876 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552789 6.588275 13.656230 18 C 5.880050 4.696406 5.041971 6.829448 13.631752 19 C 5.862076 4.229972 4.607096 6.128161 12.880218 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289009 9.327620 8.364662 2.436105 5.384585 26 C 11.282689 10.492716 9.449560 3.714921 4.829027 27 C 12.602137 11.715363 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109219 4.213707 3.508636 30 C 10.797486 9.570046 8.758131 2.829223 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747345 14.287947 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863928 7.655337 3.341183 7.707533 38 H 11.128194 10.552212 9.423932 4.074445 5.627806 39 H 13.398862 12.620337 11.574385 5.819620 3.488078 40 H 12.666484 11.238257 10.561232 4.852356 3.491369 41 H 10.204727 8.823994 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974042 4.736829 3.835185 2.397678 18 C 5.238674 5.729613 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517958 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630737 4.725180 5.827949 24 C 9.020053 7.602977 5.681661 4.787967 5.746613 25 C 10.384103 9.028331 7.001456 6.157608 7.021815 26 C 11.491303 9.995204 8.120734 7.290044 8.227436 27 C 12.757795 11.318303 9.356515 8.550089 9.423759 28 C 13.023183 11.758538 9.614960 8.834608 9.578706 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585857 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932686 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745129 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789907 38 H 11.463632 9.829888 8.164804 7.335737 8.364068 39 H 13.625097 12.102622 10.237483 9.437017 10.354074 40 H 12.455591 11.497425 9.149019 8.428144 8.946261 41 H 10.016376 9.044149 6.719622 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669617 4.969102 4.261262 2.989596 22 C 4.476018 5.642016 6.061662 5.468437 4.279992 23 C 6.408861 7.594046 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288569 25 C 7.823661 8.809552 9.055700 8.400711 7.402347 26 C 8.937730 9.958502 10.299222 9.716196 8.710705 27 C 10.163337 11.120278 11.369768 10.743392 9.795637 28 C 10.406222 11.262434 11.340562 10.619170 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765630 12.573252 12.590061 11.849698 11.036642 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298370 5.445179 6.348252 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851466 4.839204 3.893138 2.683751 37 H 7.265074 8.455541 9.133473 8.777426 7.672722 38 H 8.977502 10.066431 10.546163 10.052880 9.004650 39 H 11.041164 12.021417 12.331927 11.749529 10.791336 40 H 9.894612 10.590919 10.412865 9.552587 8.817901 41 H 7.491141 8.275769 8.192072 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621979 7.226279 8.671580 34 H 3.871154 4.583456 6.218042 6.559867 7.927888 35 H 6.001879 7.050695 9.126753 8.863411 9.893416 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103110 5.912482 7.107361 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495578 13.745707 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925888 10.206842 10.590850 9.772326 8.428682 35 H 11.131295 12.154814 12.072753 10.946683 9.804969 36 H 6.253651 7.325371 7.313212 6.220976 4.921857 37 H 2.885789 4.219177 5.267758 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313246 9.463149 9.570177 8.548669 7.261374 43 H 7.728327 8.978118 9.333051 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976954 5.218760 3.846251 0.000000 35 H 13.277892 6.134407 7.332251 4.261878 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599375 10.693907 7.232789 6.964320 10.051239 38 H 4.576851 12.497790 9.255604 8.835364 11.406582 39 H 2.671842 14.632218 11.594139 11.015869 13.117253 40 H 2.674210 13.300931 11.368315 10.294085 11.072100 41 H 4.594478 10.880490 8.940869 7.885348 8.953252 42 H 10.893354 4.585137 3.830339 4.538536 6.140805 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609807 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544385 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488058 10.397804 8.884594 43 H 3.317052 6.056957 7.692553 9.801915 9.050158 41 42 43 41 H 0.000000 42 H 6.518585 0.000000 43 H 6.679019 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961513151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2423 2266. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3453 2648. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000788 0.000000135 0.000000341 2 9 -0.000001454 -0.000001372 0.000000702 3 9 -0.000001183 -0.000000076 -0.000000549 4 8 -0.000000103 -0.000000095 0.000000055 5 1 -0.000000085 -0.000000366 0.000000346 6 7 -0.000001070 -0.000000001 -0.000000635 7 7 -0.000001336 0.000000054 -0.000000814 8 7 -0.000000843 0.000000163 -0.000000693 9 7 0.000000492 0.000000181 0.000000019 10 7 0.000002097 0.000000678 0.000000409 11 6 -0.000001491 -0.000000007 -0.000000791 12 6 -0.000000716 0.000000142 -0.000000498 13 6 -0.000000588 0.000000265 -0.000000612 14 6 -0.000000427 0.000000000 -0.000000164 15 6 -0.000000880 -0.000000500 -0.000000014 16 6 -0.000000928 -0.000000713 0.000000319 17 6 -0.000001377 -0.000001039 0.000000420 18 6 -0.000001755 -0.000001119 0.000000197 19 6 -0.000001695 -0.000000604 -0.000000134 20 6 -0.000001240 -0.000000508 -0.000000214 21 6 -0.000000190 0.000000025 -0.000000158 22 6 0.000000283 0.000000110 0.000000074 23 6 0.000001178 0.000000214 0.000000348 24 6 0.000000966 0.000000269 0.000000244 25 6 0.000001210 0.000000367 0.000000276 26 6 0.000001711 0.000000434 0.000000483 27 6 0.000001933 0.000000601 0.000000518 28 6 0.000001664 0.000000513 0.000000373 29 6 0.000001153 0.000000394 0.000000224 30 6 0.000000938 0.000000352 0.000000133 31 6 0.000001927 0.000000584 0.000000315 32 1 -0.000001846 -0.000000107 -0.000000918 33 1 -0.000000324 0.000000173 -0.000000380 34 1 -0.000000709 -0.000000746 0.000000450 35 1 -0.000002030 -0.000001324 0.000000356 36 1 -0.000000411 0.000000055 -0.000000296 37 1 0.000001563 0.000000279 0.000000561 38 1 0.000001938 0.000000447 0.000000570 39 1 0.000002344 0.000000606 0.000000617 40 1 0.000000950 0.000000415 0.000000050 41 1 0.000000544 0.000000268 -0.000000003 42 1 -0.000000776 0.000000346 -0.000000833 43 1 -0.000000221 0.000000507 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000017 Search for a local minimum. Step number 157 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.65013006D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 -0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06226 -0.00000 0.00000 -0.00003 -0.00003 0.06223 D82 -3.07874 -0.00000 0.00000 -0.00003 -0.00003 -3.07877 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.149488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199675 5.353761 7.722904 2 9 0 -0.353520 7.414115 1.484376 3 9 0 2.963311 10.151450 4.811897 4 8 0 2.740272 5.924219 5.048015 5 1 0 1.794827 5.733460 4.986841 6 7 0 5.151504 6.093404 1.618924 7 7 0 4.904628 8.153377 2.518819 8 7 0 4.749089 7.200255 3.462767 9 7 0 1.888314 7.724065 8.746886 10 7 0 -0.113416 9.155269 15.937387 11 6 0 5.144338 7.439323 1.434990 12 6 0 4.894515 5.982186 2.908585 13 6 0 4.423721 7.547764 4.821986 14 6 0 2.926508 7.315734 5.137599 15 6 0 2.019884 8.094271 4.129284 16 6 0 1.196833 7.390920 3.244511 17 6 0 0.432054 8.102554 2.332736 18 6 0 0.409440 9.498743 2.320012 19 6 0 1.253619 10.187268 3.171576 20 6 0 2.052428 9.486098 4.033086 21 6 0 2.575588 7.839579 6.472955 22 6 0 2.212805 7.118831 7.595198 23 6 0 1.762085 5.501671 9.342432 24 6 0 1.641633 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062502 6.428581 12.129251 27 6 0 0.707183 6.896656 13.383992 28 6 0 0.552437 8.273066 13.593224 29 6 0 0.757197 9.172978 12.538527 30 6 0 1.111751 8.694498 11.288482 31 6 0 0.185243 8.759837 14.886357 32 1 0 5.327075 7.908257 0.477488 33 1 0 4.806019 5.068101 3.477525 34 1 0 1.175386 6.308206 3.204904 35 1 0 -0.315150 9.996478 1.675669 36 1 0 2.591969 8.917316 6.599776 37 1 0 1.604530 4.619034 9.947618 38 1 0 1.182087 5.359791 11.989195 39 1 0 0.550262 6.202917 14.202499 40 1 0 0.637033 10.238035 12.704107 41 1 0 1.271616 9.382212 10.465761 42 1 0 4.678252 8.595886 4.964099 43 1 0 5.011944 6.930224 5.505237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048623 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791794 4.439286 4.573248 0.966435 0.000000 6 N 6.820479 5.662833 5.608120 4.195394 4.768616 7 N 6.499009 5.409686 3.608216 4.006297 4.649515 8 N 5.296963 5.476896 3.703878 2.859480 3.633449 9 N 2.600736 7.606966 4.746783 4.200824 4.255489 10 N 9.342355 14.559491 11.585989 11.711602 11.630332 11 C 7.249722 5.498138 4.849332 4.596632 5.171541 12 C 5.552904 5.623226 4.973421 3.036657 3.740197 13 C 4.263257 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363895 2.464173 2.521801 16 C 5.021126 2.345679 3.632859 2.790348 2.478000 17 C 6.303511 1.345655 4.092857 4.176811 3.809728 18 C 7.041098 2.371933 3.627365 5.064780 4.817534 19 C 6.706146 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634407 4.184112 2.862422 2.982866 23 C 1.684113 8.359562 6.602207 4.424637 4.361878 24 C 2.559647 8.498667 6.067835 4.892954 4.870500 25 C 3.989777 9.719742 7.073190 6.352115 6.306129 26 C 4.675928 10.783773 8.427128 7.294738 7.213427 27 C 6.054419 11.957998 9.442702 8.635253 8.546821 28 C 6.759911 12.173033 9.297974 9.128214 9.058861 29 C 6.313272 11.248179 8.094761 8.402071 8.362711 30 C 5.005742 9.995343 6.891816 7.019256 6.996072 31 C 8.183786 13.480146 10.542722 10.552814 10.476171 32 H 8.294705 5.790264 5.422767 5.614060 6.127053 33 H 4.989776 6.008101 5.569252 2.732524 3.433368 34 H 4.729953 2.553587 4.533170 2.448137 1.972141 35 H 8.027964 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125398 7.670041 5.196106 5.087973 38 H 4.385974 10.813397 8.811717 7.136280 7.039037 39 H 6.739940 12.807594 10.468864 9.416920 9.311159 40 H 7.149152 11.611980 8.228367 9.035948 9.010432 41 H 4.961147 9.337010 5.951448 6.592923 6.603462 42 H 4.926025 6.230873 2.320338 3.301608 4.063021 43 H 3.913073 6.722327 3.879938 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361146 13.530786 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484688 3.304367 2.948232 4.634286 12.046077 16 C 4.468277 3.854311 3.564058 5.555651 12.881722 17 C 5.178747 4.476732 4.552791 6.588267 13.656217 18 C 5.880054 4.696409 5.041973 6.829441 13.631737 19 C 5.862078 4.229974 4.607098 6.128155 12.880206 20 C 5.190648 3.493451 3.580827 5.035037 12.104243 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455228 7.966732 6.810128 2.304266 7.769151 24 C 8.866280 8.018655 7.000687 1.337840 6.855097 25 C 10.289011 9.327622 8.364665 2.436104 5.384585 26 C 11.282697 10.492724 9.449569 3.714921 4.829027 27 C 12.602144 11.715370 10.717271 4.856175 3.506357 28 C 13.011003 11.899510 11.017666 5.056971 2.591668 29 C 12.166817 10.891984 10.109217 4.213706 3.508636 30 C 10.797483 9.570042 8.758127 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286139 4.216944 3.692371 5.764243 13.110412 35 H 6.717255 5.599465 6.054676 7.747336 14.287929 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171800 8.863931 7.655341 3.341183 7.707535 38 H 11.128206 10.552225 9.423947 4.074447 5.627806 39 H 13.398872 12.620347 11.574397 5.819621 3.488078 40 H 12.666479 11.238249 10.561225 4.852355 3.491369 41 H 10.204720 8.823984 8.117615 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780513 11.986911 43 H 3.977835 3.228980 2.076943 4.571163 11.834267 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342753 3.971175 3.595251 2.565387 1.398191 17 C 4.842670 4.974045 4.736830 3.835185 2.397678 18 C 5.238677 5.729616 5.116702 4.363480 2.799918 19 C 5.069974 5.568484 4.443015 3.861284 2.425903 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605725 23 C 8.815995 7.171987 5.630741 4.725180 5.827945 24 C 9.020055 7.602980 5.681664 4.787967 5.746609 25 C 10.384105 9.028334 7.001459 6.157608 7.021810 26 C 11.491310 9.995213 8.120745 7.290045 8.227428 27 C 12.757801 11.318311 9.356525 8.550090 9.423751 28 C 13.023184 11.758541 9.614963 8.834607 9.578701 29 C 12.064042 10.956019 8.696536 7.932780 8.571660 30 C 10.720472 9.585855 7.355251 6.559550 7.241484 31 C 14.397071 13.166610 10.987511 10.229284 10.932680 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490502 3.745132 3.834468 2.795863 2.181212 35 H 6.033488 6.691430 6.192932 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641011 7.888610 6.541972 5.670634 6.789904 38 H 11.463644 9.829902 8.164821 7.335740 8.364059 39 H 13.625106 12.102634 10.237496 9.437018 10.354065 40 H 12.455584 11.497419 9.149010 8.428142 8.946261 41 H 10.016368 9.044141 6.719610 5.949648 6.509196 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969100 4.261261 2.989595 22 C 4.476014 5.642011 6.061657 5.468434 4.279989 23 C 6.408854 7.594038 8.192717 7.764845 6.644480 24 C 6.519516 7.596144 7.962532 7.366984 6.288565 25 C 7.823653 8.809542 9.055689 8.400703 7.402342 26 C 8.937715 9.958482 10.299202 9.716182 8.710697 27 C 10.163323 11.120259 11.369748 10.743378 9.795629 28 C 10.406214 11.262422 11.340548 10.619160 9.752828 29 C 9.473529 10.266923 10.229619 9.434775 8.609192 30 C 8.149357 9.000987 9.031805 8.254250 7.358822 31 C 11.765621 12.573239 12.590047 11.849687 11.036635 32 H 4.998295 5.238409 5.487046 5.389346 5.084799 33 H 4.298373 5.445183 6.348255 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839202 3.893137 2.683750 37 H 7.265068 8.455532 9.133464 8.777420 7.672718 38 H 8.977483 10.066404 10.546137 10.052863 9.004641 39 H 11.041146 12.021392 12.331901 11.749511 10.791326 40 H 9.894614 10.590922 10.412866 9.552586 8.817899 41 H 7.491147 8.275777 8.192079 7.338500 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809204 9.853327 10.012245 11.356742 33 H 4.650646 5.280670 6.621983 7.226283 8.671584 34 H 3.871153 4.583452 6.218036 6.559861 7.927881 35 H 6.001877 7.050689 9.126743 8.863400 9.893403 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916057 4.624014 3.405215 41 H 4.474658 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103114 5.912486 7.107365 43 H 2.774749 3.498383 5.227467 5.401934 6.716465 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495584 13.745712 13.962549 12.959629 11.630336 33 H 9.524557 10.875760 11.432065 10.739867 9.370668 34 H 8.925873 10.206828 10.590842 9.772325 8.428682 35 H 11.131271 12.154789 12.072736 10.946678 9.804966 36 H 6.253652 7.325372 7.313211 6.220974 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313259 9.463159 9.570181 8.548665 7.261368 43 H 7.728344 8.978133 9.333057 8.520562 7.195143 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976946 5.218762 3.846255 0.000000 35 H 13.277874 6.134412 7.332255 4.261878 0.000000 36 H 8.630443 6.780960 5.428345 4.509914 5.819172 37 H 6.599377 10.693909 7.232793 6.964313 10.051229 38 H 4.576850 12.497800 9.255619 8.835344 11.406550 39 H 2.671842 14.632227 11.594151 11.015850 13.117221 40 H 2.674210 13.300924 11.368310 10.294088 11.072102 41 H 4.594478 10.880482 8.940861 7.885355 8.953260 42 H 10.893357 4.585138 3.830339 4.538538 6.140805 43 H 10.707471 5.131678 2.760711 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609810 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544381 6.333044 4.960388 4.305216 0.000000 41 H 4.111605 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078035 8.488077 10.397819 8.884584 43 H 3.317051 6.056964 7.692579 9.801936 9.050148 41 42 43 41 H 0.000000 42 H 6.518571 0.000000 43 H 6.679004 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962657967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000024 -0.000013 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3210 1060. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000749 0.000000107 0.000000226 2 9 -0.000001445 -0.000001353 0.000000731 3 9 -0.000001244 -0.000000113 -0.000000607 4 8 -0.000000110 -0.000000151 0.000000090 5 1 -0.000000050 -0.000000338 0.000000370 6 7 -0.000001114 0.000000012 -0.000000588 7 7 -0.000001363 0.000000087 -0.000000850 8 7 -0.000000863 0.000000167 -0.000000621 9 7 0.000000452 0.000000190 0.000000088 10 7 0.000002095 0.000000686 0.000000427 11 6 -0.000001436 -0.000000022 -0.000000807 12 6 -0.000000690 0.000000093 -0.000000568 13 6 -0.000000531 0.000000274 -0.000000625 14 6 -0.000000415 -0.000000107 -0.000000154 15 6 -0.000000899 -0.000000302 -0.000000059 16 6 -0.000000993 -0.000000775 0.000000271 17 6 -0.000001402 -0.000001079 0.000000382 18 6 -0.000001708 -0.000000994 0.000000238 19 6 -0.000001622 -0.000000873 -0.000000064 20 6 -0.000001264 -0.000000332 -0.000000236 21 6 -0.000000171 0.000000055 -0.000000141 22 6 0.000000337 0.000000107 0.000000018 23 6 0.000001193 0.000000256 0.000000463 24 6 0.000000939 0.000000246 0.000000251 25 6 0.000001207 0.000000330 0.000000293 26 6 0.000001727 0.000000448 0.000000453 27 6 0.000001968 0.000000473 0.000000469 28 6 0.000001667 0.000000548 0.000000354 29 6 0.000001164 0.000000444 0.000000123 30 6 0.000000924 0.000000350 0.000000149 31 6 0.000001897 0.000000614 0.000000403 32 1 -0.000001849 -0.000000104 -0.000000908 33 1 -0.000000325 0.000000184 -0.000000384 34 1 -0.000000698 -0.000000759 0.000000441 35 1 -0.000002030 -0.000001328 0.000000345 36 1 -0.000000412 0.000000065 -0.000000304 37 1 0.000001565 0.000000278 0.000000567 38 1 0.000001953 0.000000465 0.000000577 39 1 0.000002349 0.000000599 0.000000646 40 1 0.000000936 0.000000423 0.000000058 41 1 0.000000531 0.000000267 -0.000000001 42 1 -0.000000789 0.000000355 -0.000000825 43 1 -0.000000230 0.000000508 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 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 0.000000019 Search for a local minimum. Step number 158 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.50D-11 DEPred=-2.15D-12 R= 6.98D+00 Trust test= 6.98D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.65410153D-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= 1.28679246D-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 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08998 0.00000 0.00000 0.00003 0.00003 -3.08995 D80 0.05221 0.00000 0.00000 0.00003 0.00003 0.05224 D81 0.06223 0.00000 0.00000 0.00003 0.00003 0.06226 D82 -3.07877 0.00000 0.00000 0.00003 0.00003 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-2.554148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722902 2 9 0 -0.353511 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740260 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518825 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439317 1.434996 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062535 6.428582 12.129260 27 6 0 0.707217 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757169 9.172975 12.538523 30 6 0 1.111721 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908250 0.477494 33 1 0 4.806007 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315132 9.996490 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182145 5.359794 11.989209 39 1 0 0.550322 6.202918 14.202514 40 1 0 0.636982 10.238030 12.704098 41 1 0 1.271562 9.382208 10.465751 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195395 4.768619 7 N 6.499006 5.409683 3.608217 4.006298 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559508 11.585992 11.711602 11.630332 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424636 4.361878 24 C 2.559647 8.498679 6.067835 4.892953 4.870499 25 C 3.989777 9.719755 7.073191 6.352114 6.306129 26 C 4.675927 10.783799 8.427128 7.294737 7.213431 27 C 6.054418 11.958024 9.442702 8.635253 8.546825 28 C 6.759910 12.173049 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480162 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422768 5.614062 6.127056 33 H 4.989773 6.008096 5.569252 2.732524 3.433369 34 H 4.729957 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125410 7.670042 5.196106 5.087973 38 H 4.385973 10.813432 8.811714 7.136279 7.039046 39 H 6.739939 12.807628 10.468863 9.416920 9.311166 40 H 7.149151 11.611975 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951454 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881733 17 C 5.178742 4.476730 4.552788 6.588275 13.656232 18 C 5.880049 4.696406 5.041970 6.829449 13.631753 19 C 5.862075 4.229971 4.607096 6.128161 12.880219 20 C 5.190647 3.493450 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602136 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717249 5.599461 6.054673 7.747346 14.287949 36 H 6.271730 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423931 4.074445 5.627806 39 H 13.398861 12.620336 11.574384 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823995 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491303 9.995203 8.120733 7.290044 8.227437 27 C 12.757795 11.318302 9.356515 8.550089 9.423760 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463631 9.829887 8.164803 7.335737 8.364069 39 H 13.625096 12.102622 10.237482 9.437017 10.354075 40 H 12.455592 11.497426 9.149019 8.428145 8.946261 41 H 10.016376 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642016 6.061663 5.468438 4.279992 23 C 6.408861 7.594047 8.192727 7.764851 6.644483 24 C 6.519523 7.596153 7.962543 7.366992 6.288570 25 C 7.823662 8.809553 9.055702 8.400712 7.402348 26 C 8.937731 9.958503 10.299224 9.716197 8.710706 27 C 10.163339 11.120280 11.369770 10.743394 9.795637 28 C 10.406223 11.262436 11.340563 10.619172 9.752834 29 C 9.473531 10.266926 10.229625 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254254 7.358825 31 C 11.765631 12.573253 12.590063 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133474 8.777427 7.672722 38 H 8.977504 10.066433 10.546165 10.052881 9.004651 39 H 11.041166 12.021419 12.331929 11.749531 10.791337 40 H 9.894612 10.590919 10.412865 9.552587 8.817901 41 H 7.491141 8.275769 8.192072 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871155 4.583456 6.218043 6.559868 7.927889 35 H 6.001880 7.050696 9.126754 8.863412 9.893418 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925889 10.206843 10.590851 9.772326 8.428682 35 H 11.131297 12.154816 12.072754 10.946684 9.804970 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978117 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277894 6.134406 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964320 10.051240 38 H 4.576851 12.497789 9.255603 8.835366 11.406585 39 H 2.671842 14.632218 11.594138 11.015870 13.117256 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885348 8.953252 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488057 10.397802 8.884595 43 H 3.317052 6.056957 7.692551 9.801913 9.050159 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679020 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961459201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000025 0.000015 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2027 745. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000805 0.000000127 0.000000343 2 9 -0.000001446 -0.000001365 0.000000710 3 9 -0.000001190 -0.000000093 -0.000000556 4 8 -0.000000092 -0.000000086 0.000000045 5 1 -0.000000097 -0.000000363 0.000000343 6 7 -0.000001062 0.000000013 -0.000000635 7 7 -0.000001323 0.000000072 -0.000000827 8 7 -0.000000845 0.000000152 -0.000000680 9 7 0.000000489 0.000000202 0.000000037 10 7 0.000002099 0.000000675 0.000000400 11 6 -0.000001503 -0.000000028 -0.000000791 12 6 -0.000000715 0.000000138 -0.000000515 13 6 -0.000000598 0.000000268 -0.000000606 14 6 -0.000000420 -0.000000027 -0.000000194 15 6 -0.000000883 -0.000000485 -0.000000006 16 6 -0.000000939 -0.000000724 0.000000302 17 6 -0.000001369 -0.000001017 0.000000419 18 6 -0.000001723 -0.000001065 0.000000235 19 6 -0.000001704 -0.000000751 -0.000000140 20 6 -0.000001255 -0.000000420 -0.000000236 21 6 -0.000000184 0.000000042 -0.000000175 22 6 0.000000267 0.000000089 0.000000087 23 6 0.000001160 0.000000220 0.000000352 24 6 0.000000971 0.000000253 0.000000268 25 6 0.000001212 0.000000371 0.000000272 26 6 0.000001716 0.000000444 0.000000460 27 6 0.000001936 0.000000569 0.000000515 28 6 0.000001673 0.000000500 0.000000342 29 6 0.000001155 0.000000417 0.000000202 30 6 0.000000942 0.000000327 0.000000125 31 6 0.000001910 0.000000608 0.000000380 32 1 -0.000001846 -0.000000107 -0.000000915 33 1 -0.000000326 0.000000174 -0.000000375 34 1 -0.000000709 -0.000000748 0.000000456 35 1 -0.000002030 -0.000001333 0.000000359 36 1 -0.000000412 0.000000073 -0.000000294 37 1 0.000001563 0.000000274 0.000000558 38 1 0.000001937 0.000000449 0.000000576 39 1 0.000002344 0.000000607 0.000000627 40 1 0.000000946 0.000000419 0.000000056 41 1 0.000000541 0.000000272 -0.000000001 42 1 -0.000000775 0.000000353 -0.000000833 43 1 -0.000000218 0.000000502 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000013 Search for a local minimum. Step number 159 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.73D-11 DEPred=-2.55D-12 R=-6.77D+00 Trust test=-6.77D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.20463391D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.189988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484372 3 9 0 2.963312 10.151450 4.811898 4 8 0 2.740268 5.924219 5.048015 5 1 0 1.794823 5.733461 4.986840 6 7 0 5.151504 6.093402 1.618926 7 7 0 4.904630 8.153374 2.518821 8 7 0 4.749088 7.200253 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894513 5.982183 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244509 17 6 0 0.432056 8.102557 2.332733 18 6 0 0.409444 9.498746 2.320009 19 6 0 1.253622 10.187270 3.171574 20 6 0 2.052430 9.486099 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062513 6.428582 12.129254 27 6 0 0.707194 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757188 9.172977 12.538526 30 6 0 1.111742 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908254 0.477489 33 1 0 4.806016 5.068099 3.477526 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315145 9.996482 1.675665 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182106 5.359792 11.989199 39 1 0 0.550281 6.202918 14.202504 40 1 0 0.637017 10.238033 12.704104 41 1 0 1.271599 9.382210 10.465758 42 1 0 4.678252 8.595884 4.964100 43 1 0 5.011941 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820478 5.662831 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342354 14.559496 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849332 4.596632 5.171542 12 C 5.552903 5.623225 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783782 8.427128 7.294738 7.213428 27 C 6.054419 11.958006 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542723 10.552814 10.476170 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989775 6.008100 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196107 5.087973 38 H 4.385973 10.813409 8.811716 7.136280 7.039040 39 H 6.739940 12.807605 10.468864 9.416920 9.311161 40 H 7.149152 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337006 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675918 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484687 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564057 5.555653 12.881725 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880053 4.696408 5.041973 6.829443 13.631742 19 C 5.862078 4.229973 4.607097 6.128157 12.880210 20 C 5.190648 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810127 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436105 5.384585 26 C 11.282694 10.492721 9.449566 3.714921 4.829027 27 C 12.602142 11.715367 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717254 5.599464 6.054675 7.747339 14.287935 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128202 10.552221 9.423942 4.074446 5.627806 39 H 13.398869 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238252 10.561227 4.852355 3.491369 41 H 10.204722 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815995 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491308 9.995210 8.120741 7.290045 8.227431 27 C 12.757799 11.318308 9.356522 8.550090 9.423754 28 C 13.023184 11.758540 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696537 7.932781 8.571660 30 C 10.720473 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164816 7.335739 8.364062 39 H 13.625103 12.102630 10.237492 9.437018 10.354068 40 H 12.455587 11.497421 9.149013 8.428143 8.946260 41 H 10.016371 9.044144 6.719614 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366987 6.288567 25 C 7.823656 8.809546 9.055693 8.400706 7.402344 26 C 8.937720 9.958489 10.299209 9.716187 8.710700 27 C 10.163328 11.120266 11.369755 10.743383 9.795631 28 C 10.406217 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765624 12.573243 12.590052 11.849690 11.036638 32 H 4.998294 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265070 8.455536 9.133467 8.777422 7.672720 38 H 8.977490 10.066414 10.546146 10.052869 9.004645 39 H 11.041152 12.021401 12.331910 11.749517 10.791330 40 H 9.894613 10.590921 10.412865 9.552586 8.817900 41 H 7.491145 8.275774 8.192077 7.338498 6.480722 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163579 3.795284 2.477414 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621981 7.226282 8.671582 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126747 8.863404 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912484 7.107363 43 H 2.774749 3.498382 5.227465 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495582 13.745710 13.962549 12.959630 11.630338 33 H 9.524554 10.875757 11.432064 10.739867 9.370668 34 H 8.925878 10.206833 10.590845 9.772325 8.428682 35 H 11.131279 12.154797 12.072742 10.946679 9.804967 36 H 6.253651 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570180 8.548667 7.261370 43 H 7.728338 8.978128 9.333055 8.520564 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218761 3.846254 0.000000 35 H 13.277880 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232791 6.964316 10.051232 38 H 4.576851 12.497796 9.255614 8.835351 11.406561 39 H 2.671842 14.632224 11.594147 11.015857 13.117232 40 H 2.674210 13.300926 11.368311 10.294086 11.072101 41 H 4.594478 10.880485 8.940863 7.885353 8.953257 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670456 7.078034 8.488071 10.397814 8.884587 43 H 3.317051 6.056962 7.692570 9.801929 9.050151 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962148469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000017 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2828 1267. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000755 0.000000104 0.000000241 2 9 -0.000001447 -0.000001356 0.000000726 3 9 -0.000001221 -0.000000103 -0.000000587 4 8 -0.000000097 -0.000000127 0.000000087 5 1 -0.000000066 -0.000000346 0.000000368 6 7 -0.000001104 0.000000004 -0.000000607 7 7 -0.000001361 0.000000073 -0.000000835 8 7 -0.000000856 0.000000170 -0.000000646 9 7 0.000000451 0.000000196 0.000000109 10 7 0.000002102 0.000000675 0.000000401 11 6 -0.000001443 -0.000000012 -0.000000801 12 6 -0.000000702 0.000000109 -0.000000538 13 6 -0.000000540 0.000000269 -0.000000629 14 6 -0.000000409 -0.000000108 -0.000000201 15 6 -0.000000898 -0.000000326 -0.000000049 16 6 -0.000000984 -0.000000774 0.000000277 17 6 -0.000001391 -0.000001046 0.000000393 18 6 -0.000001691 -0.000000966 0.000000254 19 6 -0.000001642 -0.000000941 -0.000000082 20 6 -0.000001295 -0.000000317 -0.000000262 21 6 -0.000000167 0.000000060 -0.000000148 22 6 0.000000323 0.000000087 0.000000038 23 6 0.000001187 0.000000259 0.000000458 24 6 0.000000944 0.000000244 0.000000248 25 6 0.000001207 0.000000334 0.000000292 26 6 0.000001735 0.000000459 0.000000426 27 6 0.000001975 0.000000417 0.000000464 28 6 0.000001681 0.000000518 0.000000304 29 6 0.000001171 0.000000487 0.000000078 30 6 0.000000930 0.000000321 0.000000128 31 6 0.000001862 0.000000664 0.000000532 32 1 -0.000001847 -0.000000104 -0.000000913 33 1 -0.000000325 0.000000180 -0.000000384 34 1 -0.000000700 -0.000000756 0.000000444 35 1 -0.000002027 -0.000001336 0.000000350 36 1 -0.000000412 0.000000078 -0.000000301 37 1 0.000001566 0.000000280 0.000000562 38 1 0.000001954 0.000000466 0.000000583 39 1 0.000002350 0.000000601 0.000000660 40 1 0.000000928 0.000000433 0.000000068 41 1 0.000000525 0.000000268 0.000000005 42 1 -0.000000790 0.000000354 -0.000000825 43 1 -0.000000228 0.000000506 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000830 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 0.000000025 Search for a local minimum. Step number 160 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.05D-11 DEPred=-1.19D-12 R= 8.79D+00 Trust test= 8.79D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.24433767D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.260718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199656 5.353762 7.722900 2 9 0 -0.353505 7.414138 1.484353 3 9 0 2.963318 10.151451 4.811900 4 8 0 2.740251 5.924220 5.048013 5 1 0 1.794805 5.733468 4.986839 6 7 0 5.151501 6.093392 1.618932 7 7 0 4.904636 8.153365 2.518828 8 7 0 4.749085 7.200244 3.462775 9 7 0 1.888306 7.724066 8.746886 10 7 0 -0.113401 9.155262 15.937396 11 6 0 5.144346 7.439311 1.435000 12 6 0 4.894504 5.982174 2.908592 13 6 0 4.423713 7.547754 4.821992 14 6 0 2.926497 7.315734 5.137598 15 6 0 2.019884 8.094278 4.129279 16 6 0 1.196836 7.390933 3.244499 17 6 0 0.432067 8.102571 2.332718 18 6 0 0.409462 9.498761 2.319995 19 6 0 1.253639 10.187279 3.171566 20 6 0 2.052437 9.486105 4.033082 21 6 0 2.575576 7.839580 6.472953 22 6 0 2.212792 7.118833 7.595196 23 6 0 1.762072 5.501673 9.342431 24 6 0 1.641626 6.846402 9.726003 25 6 0 1.267528 7.319210 11.067518 26 6 0 1.062559 6.428583 12.129267 27 6 0 0.707244 6.896656 13.384010 28 6 0 0.552445 8.273062 13.593229 29 6 0 0.757147 9.172972 12.538519 30 6 0 1.111698 8.694493 11.288473 31 6 0 0.185254 8.759832 14.886365 32 1 0 5.327090 7.908244 0.477499 33 1 0 4.805999 5.068089 3.477530 34 1 0 1.175383 6.308218 3.204890 35 1 0 -0.315119 9.996501 1.675646 36 1 0 2.591961 8.917317 6.599776 37 1 0 1.604513 4.619036 9.947616 38 1 0 1.182190 5.359797 11.989220 39 1 0 0.550368 6.202920 14.202527 40 1 0 0.636942 10.238026 12.704090 41 1 0 1.271519 9.382205 10.465742 42 1 0 4.678251 8.595874 4.964107 43 1 0 5.011929 6.930209 5.505246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048635 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439291 4.573249 0.966435 0.000000 6 N 6.820474 5.662823 5.608122 4.195395 4.768621 7 N 6.499005 5.409680 3.608219 4.006298 4.649519 8 N 5.296957 5.476890 3.703880 2.859481 3.633452 9 N 2.600736 7.606981 4.746784 4.200824 4.255489 10 N 9.342354 14.559520 11.585993 11.711602 11.630332 11 C 7.249718 5.498130 4.849335 4.596633 5.171546 12 C 5.552898 5.623218 4.973424 3.036658 3.740201 13 C 4.263250 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854598 1.406777 1.951159 15 C 4.522926 3.618176 2.363896 2.464174 2.521804 16 C 5.021135 2.345679 3.632860 2.790348 2.478005 17 C 6.303521 1.345655 4.092857 4.176811 3.809733 18 C 7.041108 2.371933 3.627365 5.064781 4.817537 19 C 6.706152 3.622141 2.369595 4.889247 4.839887 20 C 5.541903 4.071563 1.370747 3.766987 3.880504 21 C 2.807664 5.800574 2.873011 2.392943 2.693297 22 C 1.769734 6.634417 4.184113 2.862421 2.982864 23 C 1.684113 8.359581 6.602207 4.424636 4.361879 24 C 2.559647 8.498687 6.067835 4.892953 4.870500 25 C 3.989777 9.719765 7.073192 6.352114 6.306129 26 C 4.675927 10.783819 8.427127 7.294737 7.213435 27 C 6.054418 11.958044 9.442702 8.635253 8.546828 28 C 6.759910 12.173060 9.297978 9.128213 9.058861 29 C 6.313271 11.248184 8.094767 8.402070 8.362703 30 C 5.005741 9.995344 6.891822 7.019254 6.996063 31 C 8.183786 13.480174 10.542726 10.552813 10.476171 32 H 8.294702 5.790256 5.422770 5.614062 6.127058 33 H 4.989770 6.008093 5.569254 2.732524 3.433370 34 H 4.729961 2.553587 4.533170 2.448136 1.972147 35 H 8.027976 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374698 3.657037 37 H 2.417308 9.125419 7.670042 5.196106 5.087974 38 H 4.385972 10.813460 8.811713 7.136279 7.039053 39 H 6.739939 12.807654 10.468863 9.416920 9.311171 40 H 7.149151 11.611970 8.228377 9.035947 9.010420 41 H 4.961146 9.336988 5.951457 6.592922 6.603446 42 H 4.926019 6.230871 2.320341 3.301608 4.063022 43 H 3.913062 6.722325 3.879940 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933343 6.031607 0.000000 10 N 15.559969 14.361144 13.530781 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521208 12 C 1.319711 2.205922 1.346091 6.793902 14.314236 13 C 3.592274 2.429529 1.440174 4.675914 12.112873 14 C 4.338868 3.387125 2.477943 3.777769 11.369278 15 C 4.484686 3.304366 2.948231 4.634293 12.046088 16 C 4.468272 3.854307 3.564054 5.555662 12.881740 17 C 5.178740 4.476727 4.552787 6.588281 13.656242 18 C 5.880047 4.696404 5.041969 6.829455 13.631764 19 C 5.862074 4.229970 4.607095 6.128166 12.880228 20 C 5.190647 3.493451 3.580827 5.035044 12.104255 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455223 7.966727 6.810121 2.304266 7.769149 24 C 8.866275 8.018650 7.000681 1.337840 6.855097 25 C 10.289006 9.327618 8.364659 2.436105 5.384585 26 C 11.282682 10.492709 9.449551 3.714920 4.829028 27 C 12.602131 11.715357 10.717255 4.856174 3.506357 28 C 13.010998 11.899507 11.017661 5.056972 2.591668 29 C 12.166821 10.891991 10.109222 4.213708 3.508636 30 C 10.797488 9.570050 8.758134 2.829224 4.829665 31 C 14.415210 13.251276 12.399971 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582800 14.005489 34 H 4.286132 4.216939 3.692365 5.764252 13.110428 35 H 6.717247 5.599459 6.054671 7.747353 14.287963 36 H 6.271730 4.752496 4.176398 2.555203 9.724544 37 H 9.171795 8.863926 7.655334 3.341183 7.707531 38 H 11.128183 10.552201 9.423919 4.074444 5.627807 39 H 13.398853 12.620328 11.574375 5.819620 3.488078 40 H 12.666490 11.238264 10.561238 4.852357 3.491369 41 H 10.204734 8.824002 8.117633 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780508 11.986906 43 H 3.977836 3.228980 2.076943 4.571155 11.834256 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342749 3.971170 3.595249 2.565387 1.398191 17 C 4.842663 4.974039 4.736828 3.835185 2.397678 18 C 5.238671 5.729611 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425901 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829695 5.517956 3.572507 2.566697 3.605730 23 C 8.815991 7.171980 5.630733 4.725180 5.827952 24 C 9.020052 7.602974 5.681657 4.787967 5.746616 25 C 10.384101 9.028328 7.001452 6.157608 7.021819 26 C 11.491297 9.995196 8.120724 7.290043 8.227443 27 C 12.757790 11.318296 9.356507 8.550088 9.423766 28 C 13.023181 11.758535 9.614957 8.834608 9.578711 29 C 12.064048 10.956023 8.696542 7.932783 8.571664 30 C 10.720479 9.585860 7.355259 6.559552 7.241486 31 C 14.397069 13.166605 10.987505 10.229285 10.932691 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367530 4.164736 34 H 4.490496 3.745125 3.834464 2.795863 2.181212 35 H 6.033481 6.691424 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896815 2.194298 2.666087 37 H 9.641007 7.888603 6.541965 5.670634 6.789911 38 H 11.463622 9.829875 8.164789 7.335735 8.364077 39 H 13.625089 12.102612 10.237471 9.437016 10.354083 40 H 12.455597 11.497431 9.149026 8.428146 8.946261 41 H 10.016383 9.044156 6.719632 5.949653 6.509191 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392624 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539086 4.669619 4.969104 4.261263 2.989597 22 C 4.476022 5.642020 6.061667 5.468440 4.279994 23 C 6.408867 7.594054 8.192734 7.764856 6.644486 24 C 6.519529 7.596161 7.962550 7.366997 6.288573 25 C 7.823668 8.809562 9.055710 8.400719 7.402351 26 C 8.937743 9.958520 10.299240 9.716208 8.710712 27 C 10.163351 11.120296 11.369787 10.743405 9.795644 28 C 10.406230 11.262445 11.340573 10.619179 9.752839 29 C 9.473532 10.266928 10.229627 9.434783 8.609198 30 C 8.149358 9.000989 9.031809 8.254255 7.358827 31 C 11.765638 12.573263 12.590073 11.849707 11.036648 32 H 4.998290 5.238402 5.487040 5.389342 5.084798 33 H 4.298368 5.445177 6.348250 6.238507 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851467 4.839205 3.893139 2.683751 37 H 7.265081 8.455549 9.133481 8.777431 7.672725 38 H 8.977521 10.066455 10.546186 10.052895 9.004658 39 H 11.041181 12.021440 12.331950 11.749545 10.791344 40 H 9.894609 10.590916 10.412862 9.552587 8.817902 41 H 7.491135 8.275761 8.192065 7.338492 6.480721 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471144 5.547507 4.970241 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222594 32 H 6.597047 7.809203 9.853323 10.012242 11.356739 33 H 4.650646 5.280667 6.621974 7.226276 8.671577 34 H 3.871156 4.583459 6.218049 6.559873 7.927895 35 H 6.001881 7.050700 9.126762 8.863421 9.893428 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952547 6.189787 5.916055 4.624014 3.405215 41 H 4.474664 3.774769 4.069521 2.667301 2.148976 42 H 2.696264 3.896507 6.103106 5.912478 7.107357 43 H 2.774748 3.498377 5.227454 5.401921 6.716452 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495572 13.745702 13.962547 12.959635 11.630343 33 H 9.524538 10.875743 11.432058 10.739869 9.370672 34 H 8.925901 10.206855 10.590857 9.772327 8.428681 35 H 11.131317 12.154836 12.072767 10.946687 9.804971 36 H 6.253650 7.325371 7.313213 6.220979 4.921860 37 H 2.885789 4.219176 5.267756 5.307461 4.318578 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313236 9.463139 9.570174 8.548674 7.261379 43 H 7.728312 8.978104 9.333045 8.520569 7.195152 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850749 4.163917 0.000000 34 H 11.976962 5.218757 3.846248 0.000000 35 H 13.277907 6.134403 7.332249 4.261879 0.000000 36 H 8.630446 6.780962 5.428345 4.509915 5.819175 37 H 6.599373 10.693905 7.232785 6.964326 10.051249 38 H 4.576851 12.497780 9.255590 8.835383 11.406610 39 H 2.671842 14.632211 11.594127 11.015886 13.117281 40 H 2.674210 13.300937 11.368320 10.294081 11.072097 41 H 4.594478 10.880497 8.940875 7.885341 8.953243 42 H 10.893351 4.585137 3.830339 4.538535 6.140804 43 H 10.707460 5.131678 2.760712 4.516369 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609804 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544389 6.333039 4.960388 4.305216 0.000000 41 H 4.111615 4.802824 4.302178 4.958979 2.478976 42 H 2.670457 7.078027 8.488041 10.397790 8.884604 43 H 3.317052 6.056951 7.692530 9.801896 9.050167 41 42 43 41 H 0.000000 42 H 6.518598 0.000000 43 H 6.679032 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167034 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960349927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000037 0.000021 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2950 949. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3222 1010. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 0.000000149 0.000000397 2 9 -0.000001455 -0.000001378 0.000000692 3 9 -0.000001170 -0.000000074 -0.000000534 4 8 -0.000000098 -0.000000075 0.000000032 5 1 -0.000000094 -0.000000366 0.000000336 6 7 -0.000001047 0.000000014 -0.000000653 7 7 -0.000001315 0.000000064 -0.000000811 8 7 -0.000000839 0.000000149 -0.000000701 9 7 0.000000501 0.000000172 0.000000014 10 7 0.000002098 0.000000674 0.000000400 11 6 -0.000001519 -0.000000032 -0.000000796 12 6 -0.000000726 0.000000156 -0.000000487 13 6 -0.000000608 0.000000264 -0.000000591 14 6 -0.000000441 -0.000000006 -0.000000177 15 6 -0.000000864 -0.000000563 0.000000018 16 6 -0.000000925 -0.000000695 0.000000305 17 6 -0.000001360 -0.000001037 0.000000445 18 6 -0.000001773 -0.000001168 0.000000184 19 6 -0.000001702 -0.000000519 -0.000000137 20 6 -0.000001229 -0.000000530 -0.000000215 21 6 -0.000000199 0.000000036 -0.000000147 22 6 0.000000260 0.000000104 0.000000076 23 6 0.000001156 0.000000211 0.000000303 24 6 0.000000983 0.000000273 0.000000248 25 6 0.000001215 0.000000373 0.000000269 26 6 0.000001712 0.000000445 0.000000476 27 6 0.000001923 0.000000638 0.000000534 28 6 0.000001672 0.000000493 0.000000345 29 6 0.000001145 0.000000384 0.000000260 30 6 0.000000940 0.000000335 0.000000135 31 6 0.000001933 0.000000581 0.000000306 32 1 -0.000001845 -0.000000107 -0.000000918 33 1 -0.000000325 0.000000173 -0.000000376 34 1 -0.000000713 -0.000000742 0.000000457 35 1 -0.000002039 -0.000001319 0.000000353 36 1 -0.000000411 0.000000053 -0.000000293 37 1 0.000001565 0.000000280 0.000000554 38 1 0.000001930 0.000000444 0.000000572 39 1 0.000002341 0.000000611 0.000000613 40 1 0.000000954 0.000000407 0.000000051 41 1 0.000000548 0.000000273 -0.000000002 42 1 -0.000000772 0.000000350 -0.000000837 43 1 -0.000000218 0.000000507 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 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 0.000000028 Search for a local minimum. Step number 161 out of a maximum of 236 All quantities 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= -1.50D-11 DEPred=-5.26D-12 R= 2.85D+00 Trust test= 2.85D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-9.79782408D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86533 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06228 -0.00000 0.00000 -0.00004 -0.00004 0.06224 D82 -3.07872 -0.00000 0.00000 -0.00004 -0.00004 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.350432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484372 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740268 5.924220 5.048014 5 1 0 1.794823 5.733461 4.986840 6 7 0 5.151504 6.093401 1.618926 7 7 0 4.904630 8.153374 2.518820 8 7 0 4.749088 7.200253 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439320 1.434992 12 6 0 4.894513 5.982183 2.908587 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244509 17 6 0 0.432056 8.102557 2.332733 18 6 0 0.409444 9.498747 2.320009 19 6 0 1.253622 10.187270 3.171575 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062513 6.428581 12.129254 27 6 0 0.707194 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757187 9.172977 12.538525 30 6 0 1.111742 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886358 32 1 0 5.327077 7.908253 0.477489 33 1 0 4.806016 5.068099 3.477527 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315145 9.996482 1.675666 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182106 5.359792 11.989200 39 1 0 0.550281 6.202918 14.202504 40 1 0 0.637016 10.238033 12.704104 41 1 0 1.271598 9.382210 10.465758 42 1 0 4.678252 8.595884 4.964100 43 1 0 5.011941 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791795 4.439286 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195393 4.768617 7 N 6.499008 5.409684 3.608217 4.006296 4.649515 8 N 5.296961 5.476895 3.703879 2.859480 3.633449 9 N 2.600736 7.606969 4.746783 4.200824 4.255489 10 N 9.342355 14.559496 11.585989 11.711603 11.630332 11 C 7.249721 5.498136 4.849333 4.596631 5.171541 12 C 5.552902 5.623225 4.973422 3.036656 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817534 19 C 6.706147 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693299 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359566 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870500 25 C 3.989777 9.719746 7.073190 6.352115 6.306129 26 C 4.675928 10.783782 8.427128 7.294738 7.213428 27 C 6.054419 11.958007 9.442701 8.635254 8.546823 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094761 8.402071 8.362710 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480151 10.542722 10.552814 10.476171 32 H 8.294704 5.790262 5.422769 5.614060 6.127053 33 H 4.989774 6.008100 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106685 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125403 7.670041 5.196107 5.087973 38 H 4.385973 10.813409 8.811716 7.136281 7.039040 39 H 6.739940 12.807605 10.468863 9.416921 9.311162 40 H 7.149152 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337006 5.951449 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484688 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564057 5.555653 12.881726 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880054 4.696408 5.041973 6.829443 13.631741 19 C 5.862079 4.229974 4.607098 6.128157 12.880210 20 C 5.190649 3.493451 3.580828 5.035038 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436104 5.384585 26 C 11.282694 10.492721 9.449565 3.714921 4.829027 27 C 12.602141 11.715367 10.717268 4.856175 3.506357 28 C 13.011001 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797483 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251279 12.399975 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216943 3.692369 5.764245 13.110415 35 H 6.717255 5.599465 6.054676 7.747339 14.287934 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128201 10.552221 9.423942 4.074446 5.627806 39 H 13.398868 12.620344 11.574393 5.819621 3.488078 40 H 12.666481 11.238253 10.561227 4.852355 3.491369 41 H 10.204722 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974045 4.736830 3.835185 2.397678 18 C 5.238677 5.729616 5.116702 4.363480 2.799918 19 C 5.069974 5.568484 4.443014 3.861283 2.425902 20 C 4.527616 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605726 23 C 8.815994 7.171985 5.630739 4.725180 5.827946 24 C 9.020054 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021811 26 C 11.491308 9.995209 8.120741 7.290045 8.227431 27 C 12.757799 11.318308 9.356522 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696537 7.932781 8.571660 30 C 10.720473 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033488 6.691430 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164816 7.335739 8.364062 39 H 13.625103 12.102629 10.237492 9.437018 10.354068 40 H 12.455587 11.497421 9.149013 8.428143 8.946260 41 H 10.016371 9.044143 6.719614 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366986 6.288567 25 C 7.823656 8.809546 9.055693 8.400705 7.402344 26 C 8.937720 9.958489 10.299209 9.716186 8.710700 27 C 10.163328 11.120266 11.369755 10.743382 9.795631 28 C 10.406217 11.262426 11.340552 10.619163 9.752829 29 C 9.473529 10.266923 10.229620 9.434776 8.609193 30 C 8.149357 9.000987 9.031805 8.254250 7.358823 31 C 11.765624 12.573243 12.590051 11.849690 11.036637 32 H 4.998293 5.238407 5.487046 5.389346 5.084799 33 H 4.298372 5.445183 6.348255 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941332 4.851464 4.839202 3.893137 2.683750 37 H 7.265070 8.455536 9.133467 8.777422 7.672719 38 H 8.977490 10.066414 10.546146 10.052868 9.004645 39 H 11.041152 12.021401 12.331910 11.749517 10.791330 40 H 9.894613 10.590920 10.412865 9.552585 8.817899 41 H 7.491145 8.275774 8.192076 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019096 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671582 34 H 3.871153 4.583454 6.218039 6.559864 7.927884 35 H 6.001877 7.050691 9.126747 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103113 5.912485 7.107364 43 H 2.774749 3.498382 5.227464 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745710 13.962549 12.959630 11.630338 33 H 9.524553 10.875757 11.432063 10.739866 9.370668 34 H 8.925879 10.206833 10.590845 9.772325 8.428682 35 H 11.131279 12.154797 12.072741 10.946679 9.804966 36 H 6.253651 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570180 8.548667 7.261371 43 H 7.728338 8.978128 9.333054 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976949 5.218761 3.846255 0.000000 35 H 13.277880 6.134411 7.332255 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232790 6.964316 10.051232 38 H 4.576851 12.497796 9.255613 8.835352 11.406561 39 H 2.671842 14.632224 11.594146 11.015857 13.117232 40 H 2.674210 13.300926 11.368311 10.294086 11.072100 41 H 4.594478 10.880485 8.940863 7.885353 8.953256 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078034 8.488071 10.397814 8.884587 43 H 3.317051 6.056961 7.692570 9.801928 9.050151 41 42 43 41 H 0.000000 42 H 6.518576 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962135788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000037 -0.000021 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3175 3055. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2524 1381. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 0.000000108 0.000000234 2 9 -0.000001451 -0.000001356 0.000000726 3 9 -0.000001216 -0.000000079 -0.000000584 4 8 -0.000000113 -0.000000142 0.000000110 5 1 -0.000000049 -0.000000348 0.000000374 6 7 -0.000001124 0.000000002 -0.000000593 7 7 -0.000001380 0.000000064 -0.000000833 8 7 -0.000000859 0.000000176 -0.000000628 9 7 0.000000448 0.000000168 0.000000083 10 7 0.000002098 0.000000682 0.000000421 11 6 -0.000001418 -0.000000005 -0.000000810 12 6 -0.000000692 0.000000104 -0.000000548 13 6 -0.000000519 0.000000266 -0.000000632 14 6 -0.000000413 -0.000000079 -0.000000159 15 6 -0.000000906 -0.000000341 -0.000000070 16 6 -0.000000979 -0.000000749 0.000000290 17 6 -0.000001398 -0.000001090 0.000000393 18 6 -0.000001741 -0.000001056 0.000000204 19 6 -0.000001629 -0.000000722 -0.000000078 20 6 -0.000001270 -0.000000439 -0.000000224 21 6 -0.000000176 0.000000035 -0.000000118 22 6 0.000000352 0.000000123 0.000000017 23 6 0.000001214 0.000000251 0.000000456 24 6 0.000000939 0.000000263 0.000000207 25 6 0.000001206 0.000000326 0.000000295 26 6 0.000001724 0.000000440 0.000000473 27 6 0.000001969 0.000000477 0.000000472 28 6 0.000001664 0.000000545 0.000000364 29 6 0.000001164 0.000000440 0.000000123 30 6 0.000000921 0.000000370 0.000000150 31 6 0.000001896 0.000000613 0.000000399 32 1 -0.000001848 -0.000000102 -0.000000913 33 1 -0.000000322 0.000000183 -0.000000389 34 1 -0.000000697 -0.000000752 0.000000436 35 1 -0.000002025 -0.000001320 0.000000346 36 1 -0.000000410 0.000000052 -0.000000308 37 1 0.000001567 0.000000287 0.000000565 38 1 0.000001954 0.000000463 0.000000573 39 1 0.000002347 0.000000600 0.000000641 40 1 0.000000938 0.000000423 0.000000056 41 1 0.000000533 0.000000263 -0.000000001 42 1 -0.000000791 0.000000346 -0.000000825 43 1 -0.000000231 0.000000513 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000017 Search for a local minimum. Step number 162 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.82D-12 DEPred=-5.35D-12 R=-3.40D-01 Trust test=-3.40D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.71309280D-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= 1.28679246D-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 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05733 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00002 0.00002 0.06226 D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.988209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199662 5.353761 7.722901 2 9 0 -0.353510 7.414131 1.484360 3 9 0 2.963315 10.151451 4.811900 4 8 0 2.740258 5.924220 5.048014 5 1 0 1.794812 5.733465 4.986839 6 7 0 5.151502 6.093396 1.618930 7 7 0 4.904634 8.153369 2.518825 8 7 0 4.749086 7.200247 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113405 9.155264 15.937393 11 6 0 5.144344 7.439315 1.434997 12 6 0 4.894508 5.982177 2.908589 13 6 0 4.423716 7.547757 4.821990 14 6 0 2.926500 7.315734 5.137598 15 6 0 2.019884 8.094275 4.129280 16 6 0 1.196835 7.390929 3.244503 17 6 0 0.432063 8.102565 2.332724 18 6 0 0.409455 9.498755 2.320000 19 6 0 1.253632 10.187275 3.171569 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839580 6.472954 22 6 0 2.212796 7.118832 7.595197 23 6 0 1.762076 5.501672 9.342431 24 6 0 1.641628 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067518 26 6 0 1.062541 6.428583 12.129262 27 6 0 0.707224 6.896656 13.384004 28 6 0 0.552442 8.273063 13.593228 29 6 0 0.757163 9.172974 12.538522 30 6 0 1.111715 8.694495 11.288476 31 6 0 0.185251 8.759833 14.886363 32 1 0 5.327085 7.908249 0.477495 33 1 0 4.806005 5.068093 3.477529 34 1 0 1.175384 6.308214 3.204895 35 1 0 -0.315129 9.996493 1.675654 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604518 4.619035 9.947617 38 1 0 1.182157 5.359795 11.989212 39 1 0 0.550334 6.202919 14.202518 40 1 0 0.636971 10.238028 12.704096 41 1 0 1.271550 9.382207 10.465748 42 1 0 4.678251 8.595878 4.964104 43 1 0 5.011934 6.930214 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662826 5.608122 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006298 4.649518 8 N 5.296959 5.476892 3.703880 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559511 11.585992 11.711602 11.630333 11 C 7.249719 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263252 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632860 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634414 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424636 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719757 7.073191 6.352114 6.306129 26 C 4.675927 10.783804 8.427127 7.294737 7.213433 27 C 6.054418 11.958029 9.442701 8.635253 8.546826 28 C 6.759910 12.173052 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362706 30 C 5.005742 9.995344 6.891820 7.019255 6.996066 31 C 8.183786 13.480165 10.542725 10.552813 10.476171 32 H 8.294703 5.790258 5.422769 5.614062 6.127056 33 H 4.989772 6.008095 5.569253 2.732524 3.433369 34 H 4.729959 2.553587 4.533170 2.448136 1.972145 35 H 8.027972 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125412 7.670041 5.196106 5.087974 38 H 4.385973 10.813439 8.811714 7.136279 7.039048 39 H 6.739939 12.807634 10.468863 9.416920 9.311168 40 H 7.149151 11.611973 8.228374 9.035948 9.010424 41 H 4.961147 9.336995 5.951454 6.592922 6.603451 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429529 1.440174 4.675915 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564055 5.555658 12.881734 17 C 5.178742 4.476729 4.552788 6.588276 13.656234 18 C 5.880049 4.696406 5.041970 6.829450 13.631755 19 C 5.862075 4.229972 4.607096 6.128162 12.880221 20 C 5.190647 3.493451 3.580827 5.035042 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838304 4.849364 1.340891 8.896657 23 C 8.455224 7.966728 6.810123 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282687 10.492714 9.449557 3.714920 4.829028 27 C 12.602135 11.715361 10.717260 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570048 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399972 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110423 35 H 6.717249 5.599461 6.054673 7.747347 14.287952 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707532 38 H 11.128190 10.552208 9.423928 4.074445 5.627807 39 H 13.398859 12.620334 11.574382 5.819620 3.488078 40 H 12.666486 11.238260 10.561234 4.852356 3.491369 41 H 10.204729 8.823997 8.117628 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986907 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971171 3.595250 2.565387 1.398191 17 C 4.842665 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605729 23 C 8.815992 7.171983 5.630735 4.725180 5.827950 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384102 9.028330 7.001455 6.157608 7.021816 26 C 11.491301 9.995201 8.120731 7.290044 8.227438 27 C 12.757793 11.318301 9.356513 8.550089 9.423761 28 C 13.023182 11.758537 9.614959 8.834608 9.578708 29 C 12.064046 10.956022 8.696540 7.932782 8.571662 30 C 10.720477 9.585858 7.355256 6.559552 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932688 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745127 3.834465 2.795863 2.181212 35 H 6.033483 6.691426 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541967 5.670634 6.789908 38 H 11.463629 9.829883 8.164799 7.335737 8.364071 39 H 13.625094 12.102619 10.237479 9.437017 10.354077 40 H 12.455593 11.497427 9.149021 8.428145 8.946261 41 H 10.016378 9.044151 6.719625 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989596 22 C 4.476020 5.642017 6.061664 5.468438 4.279992 23 C 6.408863 7.594049 8.192728 7.764852 6.644484 24 C 6.519524 7.596155 7.962544 7.366993 6.288570 25 C 7.823663 8.809555 9.055703 8.400713 7.402348 26 C 8.937734 9.958507 10.299228 9.716200 8.710707 27 C 10.163342 11.120284 11.369774 10.743396 9.795639 28 C 10.406225 11.262438 11.340565 10.619173 9.752835 29 C 9.473531 10.266926 10.229625 9.434781 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765632 12.573255 12.590065 11.849701 11.036644 32 H 4.998292 5.238404 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455544 9.133475 8.777427 7.672723 38 H 8.977508 10.066438 10.546170 10.052885 9.004653 39 H 11.041169 12.021424 12.331934 11.749534 10.791339 40 H 9.894611 10.590918 10.412864 9.552586 8.817901 41 H 7.491139 8.275766 8.192069 7.338494 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050697 9.126756 8.863414 9.893420 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103108 5.912480 7.107360 43 H 2.774749 3.498379 5.227458 5.401925 6.716456 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745705 13.962548 12.959633 11.630341 33 H 9.524544 10.875749 11.432060 10.739869 9.370670 34 H 8.925892 10.206846 10.590852 9.772326 8.428681 35 H 11.131302 12.154821 12.072757 10.946684 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313243 9.463145 9.570176 8.548671 7.261376 43 H 7.728322 8.978114 9.333049 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976957 5.218759 3.846250 0.000000 35 H 13.277897 6.134406 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232787 6.964322 10.051242 38 H 4.576851 12.497786 9.255599 8.835370 11.406591 39 H 2.671842 14.632216 11.594135 11.015874 13.117262 40 H 2.674210 13.300933 11.368316 10.294083 11.072099 41 H 4.594478 10.880493 8.940871 7.885346 8.953249 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544387 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488053 10.397799 8.884597 43 H 3.317052 6.056956 7.692545 9.801909 9.050161 41 42 43 41 H 0.000000 42 H 6.518589 0.000000 43 H 6.679023 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961212808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000023 0.000013 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3102. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3102. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 739 629. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000804 0.000000126 0.000000327 2 9 -0.000001447 -0.000001365 0.000000711 3 9 -0.000001216 -0.000000109 -0.000000578 4 8 -0.000000098 -0.000000107 0.000000042 5 1 -0.000000088 -0.000000356 0.000000344 6 7 -0.000001066 0.000000013 -0.000000623 7 7 -0.000001323 0.000000081 -0.000000838 8 7 -0.000000848 0.000000154 -0.000000671 9 7 0.000000488 0.000000194 0.000000035 10 7 0.000002096 0.000000680 0.000000412 11 6 -0.000001501 -0.000000027 -0.000000790 12 6 -0.000000711 0.000000125 -0.000000531 13 6 -0.000000596 0.000000273 -0.000000606 14 6 -0.000000423 -0.000000034 -0.000000162 15 6 -0.000000871 -0.000000453 -0.000000001 16 6 -0.000000948 -0.000000742 0.000000298 17 6 -0.000001387 -0.000001031 0.000000399 18 6 -0.000001725 -0.000001060 0.000000231 19 6 -0.000001689 -0.000000746 -0.000000122 20 6 -0.000001230 -0.000000400 -0.000000220 21 6 -0.000000186 0.000000043 -0.000000174 22 6 0.000000276 0.000000102 0.000000070 23 6 0.000001164 0.000000227 0.000000364 24 6 0.000000964 0.000000254 0.000000281 25 6 0.000001211 0.000000367 0.000000277 26 6 0.000001716 0.000000451 0.000000451 27 6 0.000001937 0.000000565 0.000000508 28 6 0.000001670 0.000000513 0.000000354 29 6 0.000001158 0.000000414 0.000000199 30 6 0.000000943 0.000000320 0.000000129 31 6 0.000001916 0.000000597 0.000000356 32 1 -0.000001846 -0.000000108 -0.000000912 33 1 -0.000000326 0.000000175 -0.000000376 34 1 -0.000000707 -0.000000755 0.000000453 35 1 -0.000002031 -0.000001330 0.000000357 36 1 -0.000000413 0.000000068 -0.000000295 37 1 0.000001562 0.000000273 0.000000559 38 1 0.000001937 0.000000451 0.000000577 39 1 0.000002343 0.000000605 0.000000629 40 1 0.000000946 0.000000419 0.000000056 41 1 0.000000541 0.000000272 -0.000000001 42 1 -0.000000776 0.000000355 -0.000000833 43 1 -0.000000219 0.000000502 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000011 Search for a local minimum. Step number 163 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -1.82D-12 DEPred=-1.99D-12 R= 9.15D-01 Trust test= 9.15D-01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.13539600D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07873 -0.00000 0.00000 -0.00002 -0.00002 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.471084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414121 1.484370 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794822 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153374 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434992 12 6 0 4.894513 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102558 2.332732 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253623 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062516 6.428582 12.129255 27 6 0 0.707198 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757184 9.172977 12.538525 30 6 0 1.111738 8.694497 11.288480 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327078 7.908253 0.477490 33 1 0 4.806015 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315143 9.996484 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182113 5.359792 11.989201 39 1 0 0.550288 6.202918 14.202506 40 1 0 0.637011 10.238032 12.704103 41 1 0 1.271593 9.382210 10.465757 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606970 4.746784 4.200824 4.255489 10 N 9.342354 14.559498 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442702 8.635253 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480153 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196107 5.087973 38 H 4.385973 10.813413 8.811716 7.136280 7.039041 39 H 6.739939 12.807609 10.468864 9.416920 9.311162 40 H 7.149152 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880053 4.696408 5.041972 6.829444 13.631743 19 C 5.862078 4.229973 4.607097 6.128158 12.880212 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715367 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747340 14.287937 36 H 6.271730 4.752496 4.176397 2.555202 9.724541 37 H 9.171798 8.863930 7.655339 3.341183 7.707534 38 H 11.128200 10.552219 9.423940 4.074446 5.627806 39 H 13.398867 12.620343 11.574392 5.819621 3.488078 40 H 12.666481 11.238253 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001458 6.157608 7.021812 26 C 11.491307 9.995208 8.120740 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023184 11.758539 9.614962 8.834608 9.578704 29 C 12.064043 10.956019 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463638 9.829895 8.164813 7.335739 8.364063 39 H 13.625102 12.102628 10.237490 9.437018 10.354069 40 H 12.455588 11.497422 9.149014 8.428143 8.946261 41 H 10.016372 9.044144 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476016 5.642013 6.061660 5.468435 4.279990 23 C 6.408858 7.594042 8.192722 7.764848 6.644481 24 C 6.519519 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400707 7.402344 26 C 8.937722 9.958491 10.299211 9.716188 8.710701 27 C 10.163330 11.120268 11.369758 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619165 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849692 11.036638 32 H 4.998293 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265071 8.455537 9.133469 8.777423 7.672720 38 H 8.977492 10.066417 10.546149 10.052871 9.004646 39 H 11.041155 12.021404 12.331913 11.749519 10.791331 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192076 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671582 34 H 3.871154 4.583454 6.218039 6.559864 7.927884 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959630 11.630338 33 H 9.524552 10.875756 11.432063 10.739867 9.370668 34 H 8.925880 10.206835 10.590846 9.772325 8.428682 35 H 11.131282 12.154800 12.072743 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463154 9.570179 8.548667 7.261371 43 H 7.728336 8.978126 9.333054 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218761 3.846254 0.000000 35 H 13.277882 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693908 7.232790 6.964317 10.051234 38 H 4.576851 12.497795 9.255612 8.835354 11.406565 39 H 2.671842 14.632223 11.594145 11.015859 13.117236 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880486 8.940864 7.885352 8.953256 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488069 10.397812 8.884589 43 H 3.317051 6.056961 7.692567 9.801926 9.050152 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679010 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961996844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000020 -0.000011 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 898 535. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 0.000000112 0.000000267 2 9 -0.000001447 -0.000001357 0.000000726 3 9 -0.000001205 -0.000000082 -0.000000572 4 8 -0.000000109 -0.000000124 0.000000093 5 1 -0.000000059 -0.000000352 0.000000365 6 7 -0.000001108 0.000000007 -0.000000603 7 7 -0.000001363 0.000000070 -0.000000835 8 7 -0.000000859 0.000000168 -0.000000634 9 7 0.000000458 0.000000176 0.000000073 10 7 0.000002098 0.000000680 0.000000415 11 6 -0.000001440 -0.000000018 -0.000000806 12 6 -0.000000696 0.000000112 -0.000000548 13 6 -0.000000537 0.000000268 -0.000000622 14 6 -0.000000415 -0.000000075 -0.000000170 15 6 -0.000000902 -0.000000378 -0.000000053 16 6 -0.000000972 -0.000000744 0.000000286 17 6 -0.000001389 -0.000001075 0.000000402 18 6 -0.000001733 -0.000001058 0.000000215 19 6 -0.000001647 -0.000000731 -0.000000094 20 6 -0.000001272 -0.000000431 -0.000000232 21 6 -0.000000179 0.000000038 -0.000000126 22 6 0.000000330 0.000000116 0.000000033 23 6 0.000001197 0.000000242 0.000000426 24 6 0.000000949 0.000000262 0.000000218 25 6 0.000001208 0.000000336 0.000000290 26 6 0.000001722 0.000000441 0.000000470 27 6 0.000001960 0.000000502 0.000000484 28 6 0.000001667 0.000000533 0.000000354 29 6 0.000001160 0.000000435 0.000000145 30 6 0.000000924 0.000000361 0.000000147 31 6 0.000001902 0.000000611 0.000000391 32 1 -0.000001848 -0.000000103 -0.000000913 33 1 -0.000000324 0.000000182 -0.000000384 34 1 -0.000000700 -0.000000749 0.000000443 35 1 -0.000002029 -0.000001324 0.000000347 36 1 -0.000000410 0.000000058 -0.000000306 37 1 0.000001567 0.000000284 0.000000562 38 1 0.000001950 0.000000460 0.000000575 39 1 0.000002347 0.000000603 0.000000637 40 1 0.000000941 0.000000420 0.000000056 41 1 0.000000535 0.000000266 0.000000000 42 1 -0.000000788 0.000000348 -0.000000827 43 1 -0.000000229 0.000000510 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000009 Search for a local minimum. Step number 164 out of a maximum of 236 All quantities 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= -1.68D-11 DEPred=-1.47D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.22975424D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 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-3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00001 0.00001 -3.08995 D80 0.05222 0.00000 0.00000 0.00001 0.00001 0.05224 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06226 D82 -3.07875 0.00000 0.00000 0.00001 0.00001 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.398686D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353761 7.722902 2 9 0 -0.353512 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740261 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888310 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439316 1.434995 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409452 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171571 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212798 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062534 6.428582 12.129260 27 6 0 0.707216 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757169 9.172975 12.538523 30 6 0 1.111722 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327083 7.908250 0.477494 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315133 9.996490 1.675656 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604521 4.619035 9.947617 38 1 0 1.182144 5.359794 11.989208 39 1 0 0.550320 6.202918 14.202514 40 1 0 0.636983 10.238030 12.704098 41 1 0 1.271563 9.382208 10.465751 42 1 0 4.678251 8.595880 4.964103 43 1 0 5.011936 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499007 5.409683 3.608217 4.006297 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559507 11.585991 11.711602 11.630333 11 C 7.249720 5.498134 4.849334 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719754 7.073191 6.352114 6.306129 26 C 4.675927 10.783798 8.427128 7.294737 7.213431 27 C 6.054418 11.958023 9.442702 8.635253 8.546825 28 C 6.759910 12.173048 9.297976 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480161 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989773 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027970 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813431 8.811714 7.136279 7.039046 39 H 6.739939 12.807627 10.468863 9.416920 9.311166 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951453 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552789 6.588275 13.656231 18 C 5.880050 4.696406 5.041971 6.829449 13.631752 19 C 5.862076 4.229972 4.607096 6.128161 12.880219 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602137 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829223 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286135 4.216941 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747345 14.287948 36 H 6.271730 4.752496 4.176398 2.555202 9.724542 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423932 4.074445 5.627806 39 H 13.398861 12.620337 11.574385 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823994 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729613 5.116702 4.363480 2.799918 19 C 5.069972 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681661 4.787967 5.746613 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491303 9.995203 8.120733 7.290044 8.227436 27 C 12.757795 11.318303 9.356515 8.550089 9.423759 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932686 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789907 38 H 11.463631 9.829887 8.164804 7.335737 8.364069 39 H 13.625097 12.102622 10.237482 9.437017 10.354075 40 H 12.455591 11.497426 9.149019 8.428145 8.946261 41 H 10.016376 9.044149 6.719622 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669617 4.969102 4.261262 2.989596 22 C 4.476019 5.642016 6.061663 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288569 25 C 7.823661 8.809553 9.055701 8.400712 7.402347 26 C 8.937730 9.958503 10.299223 9.716197 8.710705 27 C 10.163338 11.120279 11.369769 10.743393 9.795637 28 C 10.406223 11.262435 11.340562 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765630 12.573253 12.590062 11.849698 11.036642 32 H 4.998292 5.238405 5.487042 5.389344 5.084798 33 H 4.298370 5.445179 6.348252 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133473 8.777426 7.672722 38 H 8.977503 10.066432 10.546164 10.052881 9.004651 39 H 11.041165 12.021418 12.331928 11.749530 10.791336 40 H 9.894612 10.590919 10.412864 9.552586 8.817901 41 H 7.491141 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871154 4.583456 6.218043 6.559868 7.927889 35 H 6.001879 7.050695 9.126754 8.863411 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206454 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103110 5.912481 7.107361 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745707 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925889 10.206843 10.590850 9.772326 8.428682 35 H 11.131296 12.154815 12.072753 10.946683 9.804969 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313246 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978117 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277893 6.134407 7.332251 4.261878 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599375 10.693907 7.232788 6.964320 10.051240 38 H 4.576851 12.497789 9.255603 8.835365 11.406583 39 H 2.671842 14.632218 11.594138 11.015870 13.117254 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885348 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544385 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488057 10.397803 8.884595 43 H 3.317052 6.056957 7.692552 9.801914 9.050158 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679019 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961462290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000014 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2521. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2521. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3204 1143. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000782 0.000000137 0.000000355 2 9 -0.000001455 -0.000001374 0.000000700 3 9 -0.000001197 -0.000000082 -0.000000559 4 8 -0.000000113 -0.000000105 0.000000055 5 1 -0.000000072 -0.000000359 0.000000346 6 7 -0.000001073 0.000000004 -0.000000627 7 7 -0.000001334 0.000000064 -0.000000823 8 7 -0.000000848 0.000000156 -0.000000676 9 7 0.000000489 0.000000152 0.000000023 10 7 0.000002094 0.000000683 0.000000421 11 6 -0.000001489 -0.000000014 -0.000000795 12 6 -0.000000712 0.000000135 -0.000000513 13 6 -0.000000578 0.000000271 -0.000000606 14 6 -0.000000438 -0.000000020 -0.000000136 15 6 -0.000000869 -0.000000493 -0.000000005 16 6 -0.000000934 -0.000000718 0.000000310 17 6 -0.000001390 -0.000001073 0.000000413 18 6 -0.000001781 -0.000001164 0.000000173 19 6 -0.000001673 -0.000000485 -0.000000113 20 6 -0.000001209 -0.000000539 -0.000000191 21 6 -0.000000199 0.000000023 -0.000000131 22 6 0.000000293 0.000000132 0.000000050 23 6 0.000001182 0.000000223 0.000000337 24 6 0.000000968 0.000000282 0.000000235 25 6 0.000001211 0.000000359 0.000000275 26 6 0.000001711 0.000000439 0.000000480 27 6 0.000001932 0.000000616 0.000000518 28 6 0.000001661 0.000000524 0.000000384 29 6 0.000001150 0.000000381 0.000000238 30 6 0.000000935 0.000000352 0.000000144 31 6 0.000001940 0.000000564 0.000000267 32 1 -0.000001846 -0.000000106 -0.000000917 33 1 -0.000000324 0.000000177 -0.000000380 34 1 -0.000000708 -0.000000747 0.000000450 35 1 -0.000002036 -0.000001314 0.000000348 36 1 -0.000000410 0.000000042 -0.000000301 37 1 0.000001565 0.000000286 0.000000555 38 1 0.000001936 0.000000451 0.000000572 39 1 0.000002343 0.000000606 0.000000614 40 1 0.000000953 0.000000410 0.000000048 41 1 0.000000545 0.000000268 -0.000000002 42 1 -0.000000777 0.000000345 -0.000000834 43 1 -0.000000223 0.000000510 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000829 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 0.000000023 Search for a local minimum. Step number 165 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.66913678D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70169 R44 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.05221 D81 0.06226 -0.00000 0.00000 -0.00003 -0.00003 0.06223 D82 -3.07874 -0.00000 0.00000 -0.00003 -0.00003 -3.07877 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.766244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199676 5.353761 7.722904 2 9 0 -0.353520 7.414115 1.484376 3 9 0 2.963310 10.151450 4.811897 4 8 0 2.740272 5.924219 5.048015 5 1 0 1.794828 5.733459 4.986840 6 7 0 5.151504 6.093404 1.618924 7 7 0 4.904628 8.153377 2.518819 8 7 0 4.749089 7.200256 3.462767 9 7 0 1.888314 7.724065 8.746886 10 7 0 -0.113416 9.155269 15.937387 11 6 0 5.144338 7.439323 1.434990 12 6 0 4.894515 5.982186 2.908585 13 6 0 4.423721 7.547765 4.821986 14 6 0 2.926508 7.315734 5.137599 15 6 0 2.019884 8.094271 4.129284 16 6 0 1.196833 7.390920 3.244511 17 6 0 0.432054 8.102553 2.332736 18 6 0 0.409439 9.498742 2.320012 19 6 0 1.253618 10.187268 3.171576 20 6 0 2.052427 9.486098 4.033086 21 6 0 2.575588 7.839579 6.472955 22 6 0 2.212805 7.118831 7.595198 23 6 0 1.762085 5.501672 9.342432 24 6 0 1.641633 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062501 6.428581 12.129251 27 6 0 0.707181 6.896655 13.383992 28 6 0 0.552437 8.273066 13.593224 29 6 0 0.757199 9.172978 12.538528 30 6 0 1.111753 8.694498 11.288482 31 6 0 0.185243 8.759837 14.886357 32 1 0 5.327074 7.908257 0.477487 33 1 0 4.806020 5.068102 3.477525 34 1 0 1.175386 6.308205 3.204904 35 1 0 -0.315151 9.996477 1.675669 36 1 0 2.591969 8.917316 6.599776 37 1 0 1.604531 4.619034 9.947618 38 1 0 1.182084 5.359791 11.989194 39 1 0 0.550258 6.202917 14.202498 40 1 0 0.637037 10.238035 12.704108 41 1 0 1.271620 9.382212 10.465762 42 1 0 4.678252 8.595887 4.964099 43 1 0 5.011944 6.930225 5.505237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048623 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439285 4.573248 0.966435 0.000000 6 N 6.820478 5.662833 5.608120 4.195393 4.768616 7 N 6.499009 5.409686 3.608216 4.006297 4.649515 8 N 5.296963 5.476896 3.703878 2.859480 3.633449 9 N 2.600736 7.606966 4.746783 4.200824 4.255490 10 N 9.342354 14.559491 11.585988 11.711602 11.630332 11 C 7.249722 5.498138 4.849332 4.596632 5.171541 12 C 5.552904 5.623226 4.973421 3.036657 3.740197 13 C 4.263257 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363895 2.464173 2.521801 16 C 5.021126 2.345679 3.632859 2.790348 2.478000 17 C 6.303511 1.345655 4.092857 4.176811 3.809728 18 C 7.041098 2.371933 3.627365 5.064780 4.817534 19 C 6.706146 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071562 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873010 2.392943 2.693299 22 C 1.769733 6.634407 4.184112 2.862422 2.982866 23 C 1.684113 8.359561 6.602206 4.424637 4.361878 24 C 2.559647 8.498667 6.067834 4.892954 4.870500 25 C 3.989777 9.719741 7.073190 6.352115 6.306129 26 C 4.675928 10.783772 8.427128 7.294738 7.213426 27 C 6.054419 11.957997 9.442701 8.635253 8.546821 28 C 6.759911 12.173033 9.297974 9.128214 9.058861 29 C 6.313272 11.248180 8.094760 8.402071 8.362711 30 C 5.005742 9.995344 6.891816 7.019256 6.996072 31 C 8.183786 13.480146 10.542722 10.552814 10.476171 32 H 8.294705 5.790264 5.422768 5.614060 6.127053 33 H 4.989776 6.008100 5.569251 2.732524 3.433367 34 H 4.729953 2.553587 4.533170 2.448137 1.972141 35 H 8.027964 2.589722 4.539631 6.106686 5.795617 36 H 3.756891 6.091210 2.203972 3.374698 3.657040 37 H 2.417307 9.125398 7.670041 5.196106 5.087973 38 H 4.385973 10.813395 8.811717 7.136280 7.039037 39 H 6.739939 12.807592 10.468864 9.416920 9.311159 40 H 7.149152 11.611981 8.228367 9.035948 9.010433 41 H 4.961147 9.337011 5.951448 6.592923 6.603463 42 H 4.926025 6.230873 2.320338 3.301608 4.063021 43 H 3.913073 6.722327 3.879937 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559973 14.361146 13.530786 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314241 13 C 3.592274 2.429530 1.440174 4.675918 12.112878 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484688 3.304367 2.948232 4.634286 12.046077 16 C 4.468277 3.854311 3.564058 5.555651 12.881722 17 C 5.178747 4.476732 4.552791 6.588267 13.656217 18 C 5.880054 4.696409 5.041973 6.829441 13.631737 19 C 5.862079 4.229974 4.607098 6.128155 12.880206 20 C 5.190648 3.493451 3.580827 5.035037 12.104243 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455228 7.966732 6.810128 2.304266 7.769151 24 C 8.866280 8.018655 7.000687 1.337840 6.855097 25 C 10.289011 9.327622 8.364665 2.436104 5.384585 26 C 11.282697 10.492724 9.449569 3.714921 4.829027 27 C 12.602144 11.715370 10.717271 4.856175 3.506357 28 C 13.011002 11.899510 11.017666 5.056971 2.591668 29 C 12.166817 10.891984 10.109216 4.213706 3.508636 30 C 10.797482 9.570042 8.758127 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582804 14.005496 34 H 4.286139 4.216944 3.692371 5.764242 13.110412 35 H 6.717255 5.599465 6.054676 7.747336 14.287929 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171800 8.863931 7.655340 3.341183 7.707535 38 H 11.128206 10.552225 9.423948 4.074447 5.627806 39 H 13.398872 12.620348 11.574397 5.819621 3.488078 40 H 12.666478 11.238249 10.561224 4.852355 3.491369 41 H 10.204720 8.823984 8.117615 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780513 11.986911 43 H 3.977835 3.228980 2.076943 4.571163 11.834267 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342753 3.971175 3.595251 2.565387 1.398191 17 C 4.842670 4.974045 4.736830 3.835185 2.397678 18 C 5.238677 5.729616 5.116702 4.363480 2.799918 19 C 5.069974 5.568484 4.443015 3.861284 2.425903 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829697 5.517959 3.572511 2.566697 3.605725 23 C 8.815995 7.171987 5.630741 4.725180 5.827945 24 C 9.020055 7.602979 5.681664 4.787967 5.746609 25 C 10.384105 9.028334 7.001459 6.157608 7.021810 26 C 11.491310 9.995213 8.120745 7.290045 8.227428 27 C 12.757802 11.318311 9.356525 8.550090 9.423751 28 C 13.023184 11.758540 9.614963 8.834607 9.578701 29 C 12.064042 10.956018 8.696535 7.932780 8.571660 30 C 10.720472 9.585854 7.355250 6.559550 7.241484 31 C 14.397071 13.166610 10.987511 10.229284 10.932680 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490502 3.745132 3.834468 2.795863 2.181212 35 H 6.033488 6.691430 6.192932 5.447907 3.884714 36 H 5.947611 5.248009 2.896813 2.194298 2.666086 37 H 9.641011 7.888609 6.541972 5.670634 6.789903 38 H 11.463644 9.829902 8.164822 7.335740 8.364058 39 H 13.625106 12.102634 10.237497 9.437018 10.354064 40 H 12.455584 11.497419 9.149010 8.428142 8.946261 41 H 10.016367 9.044140 6.719610 5.949648 6.509197 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669615 4.969100 4.261261 2.989595 22 C 4.476014 5.642011 6.061657 5.468434 4.279989 23 C 6.408854 7.594038 8.192717 7.764845 6.644479 24 C 6.519516 7.596143 7.962532 7.366984 6.288565 25 C 7.823653 8.809542 9.055689 8.400703 7.402342 26 C 8.937714 9.958481 10.299201 9.716181 8.710697 27 C 10.163322 11.120258 11.369747 10.743377 9.795628 28 C 10.406213 11.262422 11.340548 10.619160 9.752827 29 C 9.473529 10.266923 10.229620 9.434776 8.609192 30 C 8.149357 9.000988 9.031806 8.254250 7.358823 31 C 11.765620 12.573239 12.590047 11.849687 11.036635 32 H 4.998295 5.238409 5.487046 5.389346 5.084799 33 H 4.298372 5.445183 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379841 36 H 3.941331 4.851464 4.839202 3.893137 2.683750 37 H 7.265067 8.455532 9.133464 8.777420 7.672718 38 H 8.977482 10.066403 10.546136 10.052862 9.004641 39 H 11.041145 12.021390 12.331900 11.749510 10.791326 40 H 9.894615 10.590923 10.412867 9.552586 8.817900 41 H 7.491148 8.275779 8.192080 7.338500 6.480723 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693375 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477414 1.401609 31 C 8.794655 7.743702 6.620965 5.693116 4.222593 32 H 6.597046 7.809204 9.853327 10.012245 11.356742 33 H 4.650646 5.280670 6.621982 7.226283 8.671584 34 H 3.871153 4.583452 6.218036 6.559861 7.927881 35 H 6.001877 7.050689 9.126743 8.863400 9.893403 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206456 4.843946 2.713278 2.746494 2.167053 39 H 8.156375 6.874546 5.057717 4.652330 3.404218 40 H 6.952542 6.189785 5.916057 4.624014 3.405215 41 H 4.474658 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103114 5.912486 7.107365 43 H 2.774749 3.498383 5.227467 5.401934 6.716465 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495584 13.745712 13.962549 12.959629 11.630336 33 H 9.524557 10.875760 11.432065 10.739866 9.370667 34 H 8.925873 10.206827 10.590842 9.772325 8.428682 35 H 11.131270 12.154788 12.072736 10.946679 9.804967 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313259 9.463160 9.570181 8.548665 7.261368 43 H 7.728344 8.978134 9.333057 8.520562 7.195142 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850756 4.163917 0.000000 34 H 11.976946 5.218762 3.846255 0.000000 35 H 13.277874 6.134412 7.332254 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819172 37 H 6.599377 10.693909 7.232792 6.964313 10.051228 38 H 4.576850 12.497800 9.255620 8.835343 11.406549 39 H 2.671842 14.632227 11.594151 11.015850 13.117220 40 H 2.674210 13.300923 11.368309 10.294088 11.072103 41 H 4.594478 10.880482 8.940860 7.885356 8.953262 42 H 10.893357 4.585137 3.830339 4.538538 6.140805 43 H 10.707471 5.131678 2.760711 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609810 2.212513 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544381 6.333044 4.960388 4.305216 0.000000 41 H 4.111605 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078035 8.488078 10.397820 8.884583 43 H 3.317051 6.056964 7.692580 9.801936 9.050147 41 42 43 41 H 0.000000 42 H 6.518570 0.000000 43 H 6.679003 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167028 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962854486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000026 -0.000015 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2847 1376. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000748 0.000000094 0.000000211 2 9 -0.000001439 -0.000001344 0.000000740 3 9 -0.000001241 -0.000000111 -0.000000608 4 8 -0.000000097 -0.000000145 0.000000096 5 1 -0.000000065 -0.000000345 0.000000371 6 7 -0.000001117 0.000000010 -0.000000586 7 7 -0.000001367 0.000000081 -0.000000851 8 7 -0.000000863 0.000000171 -0.000000616 9 7 0.000000451 0.000000210 0.000000086 10 7 0.000002098 0.000000682 0.000000416 11 6 -0.000001433 -0.000000016 -0.000000805 12 6 -0.000000688 0.000000094 -0.000000571 13 6 -0.000000535 0.000000269 -0.000000636 14 6 -0.000000398 -0.000000088 -0.000000174 15 6 -0.000000914 -0.000000302 -0.000000073 16 6 -0.000000993 -0.000000770 0.000000278 17 6 -0.000001397 -0.000001052 0.000000379 18 6 -0.000001683 -0.000000962 0.000000265 19 6 -0.000001649 -0.000000969 -0.000000092 20 6 -0.000001278 -0.000000306 -0.000000243 21 6 -0.000000163 0.000000050 -0.000000166 22 6 0.000000332 0.000000100 0.000000043 23 6 0.000001195 0.000000250 0.000000476 24 6 0.000000936 0.000000236 0.000000255 25 6 0.000001207 0.000000335 0.000000293 26 6 0.000001725 0.000000445 0.000000457 27 6 0.000001971 0.000000449 0.000000466 28 6 0.000001669 0.000000541 0.000000348 29 6 0.000001169 0.000000459 0.000000102 30 6 0.000000927 0.000000351 0.000000140 31 6 0.000001882 0.000000632 0.000000452 32 1 -0.000001848 -0.000000104 -0.000000909 33 1 -0.000000325 0.000000181 -0.000000383 34 1 -0.000000696 -0.000000759 0.000000440 35 1 -0.000002021 -0.000001335 0.000000354 36 1 -0.000000412 0.000000078 -0.000000303 37 1 0.000001563 0.000000272 0.000000571 38 1 0.000001955 0.000000462 0.000000577 39 1 0.000002348 0.000000599 0.000000650 40 1 0.000000934 0.000000429 0.000000061 41 1 0.000000531 0.000000267 -0.000000002 42 1 -0.000000789 0.000000355 -0.000000823 43 1 -0.000000228 0.000000505 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000024 Search for a local minimum. Step number 166 out of a maximum of 236 All quantities 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= -6.82D-12 DEPred=-2.77D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.45087910D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 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-3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08998 0.00000 0.00000 0.00003 0.00003 -3.08995 D80 0.05221 0.00000 0.00000 0.00003 0.00003 0.05224 D81 0.06223 0.00000 0.00000 0.00003 0.00003 0.06226 D82 -3.07877 0.00000 0.00000 0.00003 0.00003 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.946005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722902 2 9 0 -0.353511 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740260 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518825 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439317 1.434996 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062534 6.428582 12.129260 27 6 0 0.707217 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757169 9.172975 12.538523 30 6 0 1.111721 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908251 0.477494 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315132 9.996490 1.675656 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182145 5.359794 11.989209 39 1 0 0.550322 6.202919 14.202514 40 1 0 0.636982 10.238030 12.704098 41 1 0 1.271562 9.382208 10.465751 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048629 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195395 4.768619 7 N 6.499007 5.409683 3.608217 4.006298 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559508 11.585992 11.711602 11.630332 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036658 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424636 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719755 7.073191 6.352114 6.306129 26 C 4.675927 10.783799 8.427128 7.294737 7.213431 27 C 6.054418 11.958024 9.442702 8.635253 8.546825 28 C 6.759910 12.173049 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480162 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422768 5.614062 6.127056 33 H 4.989773 6.008096 5.569252 2.732524 3.433369 34 H 4.729957 2.553587 4.533170 2.448136 1.972144 35 H 8.027970 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813432 8.811714 7.136279 7.039046 39 H 6.739939 12.807628 10.468863 9.416920 9.311166 40 H 7.149151 11.611975 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951454 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881733 17 C 5.178742 4.476730 4.552788 6.588275 13.656232 18 C 5.880049 4.696406 5.041971 6.829449 13.631753 19 C 5.862075 4.229971 4.607096 6.128161 12.880219 20 C 5.190647 3.493450 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602137 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717249 5.599461 6.054673 7.747346 14.287949 36 H 6.271729 4.752495 4.176397 2.555202 9.724543 37 H 9.171798 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423931 4.074445 5.627806 39 H 13.398861 12.620337 11.574384 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823994 8.117625 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491303 9.995203 8.120733 7.290044 8.227437 27 C 12.757795 11.318302 9.356515 8.550089 9.423760 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463631 9.829887 8.164803 7.335737 8.364069 39 H 13.625096 12.102622 10.237482 9.437017 10.354075 40 H 12.455592 11.497426 9.149019 8.428145 8.946261 41 H 10.016376 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642016 6.061663 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962543 7.366992 6.288570 25 C 7.823662 8.809553 9.055701 8.400712 7.402348 26 C 8.937731 9.958503 10.299224 9.716197 8.710706 27 C 10.163339 11.120280 11.369770 10.743394 9.795637 28 C 10.406223 11.262435 11.340563 10.619172 9.752834 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254254 7.358825 31 C 11.765631 12.573253 12.590062 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133474 8.777426 7.672722 38 H 8.977504 10.066433 10.546165 10.052881 9.004651 39 H 11.041166 12.021419 12.331929 11.749530 10.791337 40 H 9.894612 10.590919 10.412865 9.552587 8.817901 41 H 7.491141 8.275768 8.192072 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871155 4.583456 6.218043 6.559868 7.927889 35 H 6.001879 7.050696 9.126754 8.863412 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925889 10.206843 10.590851 9.772326 8.428682 35 H 11.131297 12.154816 12.072754 10.946684 9.804970 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978117 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277894 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232789 6.964320 10.051240 38 H 4.576851 12.497789 9.255603 8.835366 11.406584 39 H 2.671842 14.632218 11.594138 11.015870 13.117255 40 H 2.674210 13.300931 11.368316 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885348 8.953251 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488057 10.397802 8.884595 43 H 3.317052 6.056957 7.692551 9.801913 9.050159 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679020 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961424129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000027 0.000015 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2305 2127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1355. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2451 2226. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000808 0.000000131 0.000000342 2 9 -0.000001447 -0.000001367 0.000000709 3 9 -0.000001195 -0.000000100 -0.000000559 4 8 -0.000000098 -0.000000091 0.000000040 5 1 -0.000000090 -0.000000359 0.000000343 6 7 -0.000001061 0.000000014 -0.000000632 7 7 -0.000001321 0.000000082 -0.000000832 8 7 -0.000000847 0.000000150 -0.000000680 9 7 0.000000489 0.000000199 0.000000041 10 7 0.000002097 0.000000677 0.000000405 11 6 -0.000001505 -0.000000033 -0.000000789 12 6 -0.000000715 0.000000132 -0.000000522 13 6 -0.000000597 0.000000273 -0.000000602 14 6 -0.000000425 -0.000000046 -0.000000185 15 6 -0.000000873 -0.000000469 0.000000002 16 6 -0.000000945 -0.000000738 0.000000293 17 6 -0.000001376 -0.000001024 0.000000413 18 6 -0.000001721 -0.000001055 0.000000235 19 6 -0.000001692 -0.000000761 -0.000000125 20 6 -0.000001254 -0.000000401 -0.000000238 21 6 -0.000000186 0.000000046 -0.000000165 22 6 0.000000269 0.000000092 0.000000073 23 6 0.000001158 0.000000224 0.000000354 24 6 0.000000970 0.000000254 0.000000274 25 6 0.000001212 0.000000368 0.000000276 26 6 0.000001719 0.000000450 0.000000451 27 6 0.000001937 0.000000568 0.000000513 28 6 0.000001674 0.000000502 0.000000337 29 6 0.000001155 0.000000419 0.000000202 30 6 0.000000941 0.000000320 0.000000127 31 6 0.000001913 0.000000605 0.000000373 32 1 -0.000001846 -0.000000107 -0.000000913 33 1 -0.000000326 0.000000176 -0.000000374 34 1 -0.000000709 -0.000000750 0.000000457 35 1 -0.000002034 -0.000001333 0.000000355 36 1 -0.000000412 0.000000072 -0.000000294 37 1 0.000001563 0.000000275 0.000000557 38 1 0.000001937 0.000000451 0.000000578 39 1 0.000002344 0.000000607 0.000000629 40 1 0.000000946 0.000000418 0.000000057 41 1 0.000000540 0.000000273 -0.000000000 42 1 -0.000000776 0.000000354 -0.000000833 43 1 -0.000000220 0.000000503 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000012 Search for a local minimum. Step number 167 out of a maximum of 236 All quantities 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= 3.46D-11 DEPred=-2.95D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.95149453D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 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1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19649 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10824 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.016699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353517 7.414120 1.484371 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048015 5 1 0 1.794822 5.733461 4.986840 6 7 0 5.151503 6.093401 1.618926 7 7 0 4.904630 8.153374 2.518821 8 7 0 4.749088 7.200253 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113413 9.155267 15.937389 11 6 0 5.144340 7.439320 1.434992 12 6 0 4.894513 5.982183 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390923 3.244508 17 6 0 0.432057 8.102557 2.332732 18 6 0 0.409445 9.498747 2.320008 19 6 0 1.253623 10.187270 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062514 6.428582 12.129255 27 6 0 0.707195 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757186 9.172977 12.538526 30 6 0 1.111740 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327078 7.908254 0.477490 33 1 0 4.806015 5.068099 3.477527 34 1 0 1.175385 6.308208 3.204901 35 1 0 -0.315143 9.996483 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182109 5.359792 11.989200 39 1 0 0.550284 6.202918 14.202505 40 1 0 0.637014 10.238033 12.704103 41 1 0 1.271596 9.382210 10.465757 42 1 0 4.678252 8.595884 4.964101 43 1 0 5.011941 6.930221 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195394 4.768617 7 N 6.499008 5.409685 3.608217 4.006297 4.649516 8 N 5.296961 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606970 4.746784 4.200824 4.255489 10 N 9.342354 14.559498 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359566 6.602207 4.424637 4.361878 24 C 2.559647 8.498672 6.067835 4.892954 4.870500 25 C 3.989777 9.719747 7.073191 6.352115 6.306129 26 C 4.675928 10.783783 8.427128 7.294738 7.213428 27 C 6.054419 11.958008 9.442702 8.635253 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480152 10.542723 10.552814 10.476170 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125403 7.670042 5.196106 5.087973 38 H 4.385973 10.813411 8.811716 7.136280 7.039040 39 H 6.739939 12.807607 10.468864 9.416920 9.311162 40 H 7.149152 11.611978 8.228370 9.035948 9.010429 41 H 4.961147 9.337006 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484687 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881726 17 C 5.178745 4.476731 4.552790 6.588271 13.656223 18 C 5.880053 4.696408 5.041972 6.829444 13.631743 19 C 5.862077 4.229973 4.607097 6.128158 12.880211 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436105 5.384585 26 C 11.282694 10.492721 9.449565 3.714921 4.829027 27 C 12.602141 11.715367 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286137 4.216943 3.692369 5.764245 13.110416 35 H 6.717253 5.599464 6.054675 7.747340 14.287936 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707534 38 H 11.128201 10.552220 9.423941 4.074446 5.627806 39 H 13.398868 12.620343 11.574392 5.819621 3.488078 40 H 12.666481 11.238253 10.561227 4.852355 3.491369 41 H 10.204723 8.823988 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171986 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028333 7.001458 6.157608 7.021812 26 C 11.491307 9.995209 8.120740 7.290045 8.227431 27 C 12.757799 11.318308 9.356521 8.550089 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696537 7.932781 8.571661 30 C 10.720473 9.585856 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463639 9.829896 8.164814 7.335739 8.364063 39 H 13.625102 12.102629 10.237491 9.437018 10.354069 40 H 12.455587 11.497422 9.149014 8.428143 8.946261 41 H 10.016371 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476016 5.642013 6.061660 5.468435 4.279990 23 C 6.408857 7.594042 8.192721 7.764847 6.644481 24 C 6.519519 7.596148 7.962537 7.366987 6.288567 25 C 7.823656 8.809547 9.055694 8.400707 7.402344 26 C 8.937721 9.958490 10.299210 9.716188 8.710701 27 C 10.163329 11.120267 11.369757 10.743384 9.795632 28 C 10.406217 11.262427 11.340554 10.619164 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849691 11.036638 32 H 4.998293 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265071 8.455537 9.133468 8.777423 7.672720 38 H 8.977491 10.066415 10.546148 10.052870 9.004645 39 H 11.041153 12.021402 12.331912 11.749518 10.791331 40 H 9.894613 10.590921 10.412866 9.552586 8.817900 41 H 7.491145 8.275774 8.192077 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280669 6.621981 7.226281 8.671582 34 H 3.871154 4.583454 6.218039 6.559864 7.927884 35 H 6.001878 7.050692 9.126748 8.863405 9.893408 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103112 5.912484 7.107363 43 H 2.774749 3.498382 5.227464 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959630 11.630338 33 H 9.524553 10.875756 11.432063 10.739867 9.370668 34 H 8.925879 10.206834 10.590845 9.772325 8.428682 35 H 11.131281 12.154799 12.072743 10.946680 9.804968 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570179 8.548667 7.261371 43 H 7.728337 8.978127 9.333054 8.520564 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218761 3.846254 0.000000 35 H 13.277882 6.134410 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693908 7.232790 6.964316 10.051233 38 H 4.576851 12.497796 9.255613 8.835353 11.406563 39 H 2.671842 14.632223 11.594146 11.015858 13.117234 40 H 2.674210 13.300927 11.368311 10.294086 11.072101 41 H 4.594478 10.880486 8.940864 7.885352 8.953257 42 H 10.893356 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326939 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488070 10.397813 8.884588 43 H 3.317051 6.056961 7.692568 9.801927 9.050152 41 42 43 41 H 0.000000 42 H 6.518577 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962101902 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3367 2700. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2167 1836. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 0.000000104 0.000000238 2 9 -0.000001453 -0.000001358 0.000000719 3 9 -0.000001214 -0.000000097 -0.000000583 4 8 -0.000000100 -0.000000116 0.000000091 5 1 -0.000000067 -0.000000352 0.000000368 6 7 -0.000001098 -0.000000018 -0.000000631 7 7 -0.000001366 0.000000034 -0.000000805 8 7 -0.000000852 0.000000179 -0.000000671 9 7 0.000000453 0.000000211 0.000000095 10 7 0.000002103 0.000000673 0.000000396 11 6 -0.000001445 0.000000019 -0.000000803 12 6 -0.000000710 0.000000140 -0.000000492 13 6 -0.000000534 0.000000264 -0.000000639 14 6 -0.000000404 -0.000000085 -0.000000221 15 6 -0.000000932 -0.000000330 -0.000000075 16 6 -0.000000962 -0.000000744 0.000000299 17 6 -0.000001366 -0.000001049 0.000000418 18 6 -0.000001692 -0.000000967 0.000000254 19 6 -0.000001641 -0.000000945 -0.000000084 20 6 -0.000001308 -0.000000356 -0.000000266 21 6 -0.000000164 0.000000059 -0.000000161 22 6 0.000000317 0.000000083 0.000000050 23 6 0.000001185 0.000000243 0.000000455 24 6 0.000000948 0.000000245 0.000000244 25 6 0.000001207 0.000000341 0.000000292 26 6 0.000001729 0.000000448 0.000000450 27 6 0.000001970 0.000000441 0.000000473 28 6 0.000001681 0.000000515 0.000000305 29 6 0.000001167 0.000000474 0.000000098 30 6 0.000000928 0.000000340 0.000000132 31 6 0.000001866 0.000000659 0.000000517 32 1 -0.000001845 -0.000000105 -0.000000921 33 1 -0.000000324 0.000000177 -0.000000388 34 1 -0.000000702 -0.000000748 0.000000442 35 1 -0.000002029 -0.000001335 0.000000350 36 1 -0.000000411 0.000000074 -0.000000298 37 1 0.000001564 0.000000272 0.000000568 38 1 0.000001953 0.000000460 0.000000579 39 1 0.000002349 0.000000602 0.000000653 40 1 0.000000932 0.000000429 0.000000065 41 1 0.000000529 0.000000268 0.000000001 42 1 -0.000000790 0.000000344 -0.000000823 43 1 -0.000000228 0.000000508 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000830 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 0.000000023 Search for a local minimum. Step number 168 out of a maximum of 236 All quantities 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= -2.96D-11 DEPred=-1.02D-12 R= 2.91D+01 Trust test= 2.91D+01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.98228196D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-3.461503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199658 5.353761 7.722901 2 9 0 -0.353508 7.414136 1.484357 3 9 0 2.963317 10.151451 4.811900 4 8 0 2.740254 5.924220 5.048013 5 1 0 1.794808 5.733466 4.986839 6 7 0 5.151501 6.093393 1.618931 7 7 0 4.904635 8.153367 2.518827 8 7 0 4.749086 7.200245 3.462773 9 7 0 1.888307 7.724066 8.746886 10 7 0 -0.113403 9.155264 15.937394 11 6 0 5.144345 7.439313 1.434998 12 6 0 4.894506 5.982175 2.908590 13 6 0 4.423715 7.547755 4.821991 14 6 0 2.926499 7.315734 5.137598 15 6 0 2.019884 8.094277 4.129280 16 6 0 1.196835 7.390931 3.244501 17 6 0 0.432065 8.102569 2.332721 18 6 0 0.409459 9.498759 2.319998 19 6 0 1.253636 10.187277 3.171568 20 6 0 2.052436 9.486104 4.033083 21 6 0 2.575578 7.839580 6.472954 22 6 0 2.212794 7.118833 7.595196 23 6 0 1.762074 5.501672 9.342431 24 6 0 1.641627 6.846401 9.726003 25 6 0 1.267528 7.319210 11.067518 26 6 0 1.062552 6.428583 12.129265 27 6 0 0.707235 6.896656 13.384007 28 6 0 0.552443 8.273063 13.593228 29 6 0 0.757153 9.172973 12.538520 30 6 0 1.111705 8.694494 11.288474 31 6 0 0.185252 8.759833 14.886364 32 1 0 5.327088 7.908246 0.477497 33 1 0 4.806002 5.068091 3.477529 34 1 0 1.175383 6.308217 3.204893 35 1 0 -0.315124 9.996498 1.675650 36 1 0 2.591963 8.917317 6.599776 37 1 0 1.604515 4.619036 9.947616 38 1 0 1.182177 5.359796 11.989217 39 1 0 0.550354 6.202920 14.202523 40 1 0 0.636953 10.238027 12.704092 41 1 0 1.271532 9.382206 10.465744 42 1 0 4.678251 8.595875 4.964106 43 1 0 5.011931 6.930211 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439290 4.573249 0.966435 0.000000 6 N 6.820475 5.662825 5.608122 4.195395 4.768620 7 N 6.499005 5.409681 3.608218 4.006298 4.649518 8 N 5.296958 5.476891 3.703880 2.859481 3.633452 9 N 2.600736 7.606979 4.746784 4.200824 4.255488 10 N 9.342354 14.559515 11.585993 11.711602 11.630332 11 C 7.249719 5.498132 4.849334 4.596633 5.171545 12 C 5.552899 5.623220 4.973423 3.036658 3.740200 13 C 4.263251 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464174 2.521803 16 C 5.021133 2.345679 3.632860 2.790348 2.478004 17 C 6.303520 1.345655 4.092857 4.176811 3.809732 18 C 7.041106 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622141 2.369595 4.889247 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807664 5.800573 2.873011 2.392943 2.693297 22 C 1.769734 6.634416 4.184113 2.862421 2.982864 23 C 1.684113 8.359578 6.602207 4.424637 4.361878 24 C 2.559647 8.498684 6.067836 4.892953 4.870499 25 C 3.989777 9.719761 7.073192 6.352114 6.306129 26 C 4.675927 10.783812 8.427128 7.294737 7.213434 27 C 6.054418 11.958037 9.442702 8.635253 8.546827 28 C 6.759910 12.173055 9.297978 9.128213 9.058861 29 C 6.313271 11.248182 8.094766 8.402070 8.362704 30 C 5.005741 9.995343 6.891821 7.019255 6.996064 31 C 8.183786 13.480169 10.542726 10.552813 10.476170 32 H 8.294702 5.790257 5.422769 5.614062 6.127058 33 H 4.989771 6.008095 5.569253 2.732525 3.433370 34 H 4.729960 2.553587 4.533170 2.448136 1.972146 35 H 8.027974 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374698 3.657037 37 H 2.417308 9.125415 7.670042 5.196106 5.087974 38 H 4.385973 10.813451 8.811713 7.136279 7.039051 39 H 6.739939 12.807645 10.468863 9.416920 9.311170 40 H 7.149151 11.611970 8.228376 9.035947 9.010421 41 H 4.961147 9.336990 5.951456 6.592922 6.603448 42 H 4.926020 6.230872 2.320341 3.301608 4.063022 43 H 3.913064 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530782 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429529 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777769 11.369277 15 C 4.484686 3.304366 2.948231 4.634292 12.046086 16 C 4.468273 3.854308 3.564055 5.555660 12.881737 17 C 5.178741 4.476728 4.552787 6.588279 13.656238 18 C 5.880048 4.696405 5.041970 6.829452 13.631760 19 C 5.862074 4.229971 4.607095 6.128164 12.880224 20 C 5.190647 3.493450 3.580827 5.035043 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966728 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282685 10.492711 9.449554 3.714920 4.829028 27 C 12.602133 11.715359 10.717257 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166821 10.891990 10.109222 4.213707 3.508636 30 C 10.797487 9.570049 8.758134 2.829224 4.829665 31 C 14.415211 13.251277 12.399972 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005491 34 H 4.286133 4.216940 3.692366 5.764250 13.110425 35 H 6.717248 5.599460 6.054672 7.747350 14.287957 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171796 8.863927 7.655335 3.341183 7.707532 38 H 11.128186 10.552204 9.423923 4.074445 5.627807 39 H 13.398856 12.620331 11.574378 5.819620 3.488078 40 H 12.666488 11.238262 10.561237 4.852357 3.491369 41 H 10.204732 8.824000 8.117631 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986907 43 H 3.977836 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342749 3.971171 3.595250 2.565387 1.398191 17 C 4.842664 4.974040 4.736829 3.835185 2.397678 18 C 5.238672 5.729611 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443013 3.861283 2.425901 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630734 4.725180 5.827951 24 C 9.020052 7.602975 5.681659 4.787967 5.746615 25 C 10.384102 9.028329 7.001454 6.157608 7.021817 26 C 11.491299 9.995198 8.120727 7.290043 8.227441 27 C 12.757791 11.318298 9.356510 8.550089 9.423764 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956023 8.696541 7.932783 8.571663 30 C 10.720478 9.585860 7.355258 6.559552 7.241485 31 C 14.397069 13.166606 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490497 3.745127 3.834465 2.795863 2.181212 35 H 6.033482 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888604 6.541966 5.670634 6.789910 38 H 11.463625 9.829879 8.164794 7.335736 8.364075 39 H 13.625091 12.102615 10.237475 9.437016 10.354080 40 H 12.455596 11.497429 9.149024 8.428146 8.946260 41 H 10.016381 9.044154 6.719629 5.949652 6.509192 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392624 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476021 5.642019 6.061665 5.468439 4.279993 23 C 6.408865 7.594052 8.192731 7.764854 6.644485 24 C 6.519527 7.596158 7.962547 7.366995 6.288572 25 C 7.823665 8.809558 9.055707 8.400716 7.402350 26 C 8.937739 9.958514 10.299234 9.716204 8.710710 27 C 10.163346 11.120291 11.369781 10.743401 9.795641 28 C 10.406227 11.262441 11.340569 10.619176 9.752837 29 C 9.473531 10.266926 10.229625 9.434782 8.609197 30 C 8.149357 9.000988 9.031808 8.254254 7.358826 31 C 11.765635 12.573259 12.590069 11.849704 11.036646 32 H 4.998291 5.238403 5.487040 5.389342 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265079 8.455547 9.133478 8.777429 7.672724 38 H 8.977515 10.066448 10.546179 10.052891 9.004656 39 H 11.041176 12.021433 12.331943 11.749540 10.791342 40 H 9.894609 10.590915 10.412862 9.552586 8.817901 41 H 7.491136 8.275762 8.192066 7.338492 6.480720 42 H 4.065611 5.019725 5.101872 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222594 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621976 7.226277 8.671578 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001881 7.050698 9.126759 8.863417 9.893424 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912479 7.107358 43 H 2.774749 3.498378 5.227456 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495574 13.745704 13.962548 12.959634 11.630342 33 H 9.524541 10.875746 11.432059 10.739870 9.370672 34 H 8.925897 10.206851 10.590854 9.772326 8.428681 35 H 11.131310 12.154829 12.072761 10.946685 9.804969 36 H 6.253650 7.325371 7.313213 6.220978 4.921859 37 H 2.885789 4.219176 5.267757 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313239 9.463142 9.570175 8.548673 7.261378 43 H 7.728316 8.978109 9.333047 8.520569 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976959 5.218758 3.846250 0.000000 35 H 13.277901 6.134404 7.332250 4.261879 0.000000 36 H 8.630446 6.780961 5.428345 4.509915 5.819175 37 H 6.599374 10.693906 7.232786 6.964324 10.051245 38 H 4.576851 12.497783 9.255594 8.835377 11.406601 39 H 2.671842 14.632213 11.594131 11.015881 13.117272 40 H 2.674210 13.300935 11.368319 10.294081 11.072096 41 H 4.594478 10.880495 8.940874 7.885342 8.953244 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544388 6.333040 4.960388 4.305216 0.000000 41 H 4.111614 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078028 8.488046 10.397794 8.884601 43 H 3.317052 6.056954 7.692536 9.801902 9.050165 41 42 43 41 H 0.000000 42 H 6.518595 0.000000 43 H 6.679029 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960707518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000030 0.000017 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3204 1143. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000802 0.000000151 0.000000386 2 9 -0.000001451 -0.000001376 0.000000700 3 9 -0.000001167 -0.000000070 -0.000000529 4 8 -0.000000099 -0.000000087 0.000000035 5 1 -0.000000087 -0.000000362 0.000000338 6 7 -0.000001059 0.000000033 -0.000000628 7 7 -0.000001317 0.000000099 -0.000000841 8 7 -0.000000842 0.000000147 -0.000000681 9 7 0.000000498 0.000000163 0.000000022 10 7 0.000002096 0.000000678 0.000000410 11 6 -0.000001508 -0.000000055 -0.000000793 12 6 -0.000000716 0.000000120 -0.000000533 13 6 -0.000000612 0.000000267 -0.000000581 14 6 -0.000000444 -0.000000023 -0.000000158 15 6 -0.000000836 -0.000000553 0.000000034 16 6 -0.000000942 -0.000000727 0.000000289 17 6 -0.000001384 -0.000001032 0.000000418 18 6 -0.000001770 -0.000001150 0.000000187 19 6 -0.000001704 -0.000000536 -0.000000138 20 6 -0.000001232 -0.000000495 -0.000000221 21 6 -0.000000199 0.000000031 -0.000000131 22 6 0.000000273 0.000000109 0.000000059 23 6 0.000001164 0.000000221 0.000000316 24 6 0.000000976 0.000000271 0.000000249 25 6 0.000001212 0.000000367 0.000000274 26 6 0.000001716 0.000000449 0.000000461 27 6 0.000001927 0.000000620 0.000000527 28 6 0.000001669 0.000000500 0.000000355 29 6 0.000001148 0.000000392 0.000000244 30 6 0.000000940 0.000000326 0.000000132 31 6 0.000001933 0.000000579 0.000000302 32 1 -0.000001848 -0.000000108 -0.000000907 33 1 -0.000000326 0.000000176 -0.000000374 34 1 -0.000000712 -0.000000749 0.000000457 35 1 -0.000002034 -0.000001323 0.000000354 36 1 -0.000000412 0.000000056 -0.000000296 37 1 0.000001566 0.000000287 0.000000550 38 1 0.000001932 0.000000449 0.000000575 39 1 0.000002343 0.000000609 0.000000617 40 1 0.000000952 0.000000411 0.000000052 41 1 0.000000545 0.000000272 0.000000000 42 1 -0.000000772 0.000000358 -0.000000837 43 1 -0.000000218 0.000000505 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000829 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 0.000000024 Search for a local minimum. Step number 169 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -1.91D-11 DEPred=-3.46D-12 R= 5.52D+00 Trust test= 5.52D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.76888824D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86533 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 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0.06227 -0.00000 0.00000 -0.00003 -0.00003 0.06224 D82 -3.07872 -0.00000 0.00000 -0.00003 -0.00003 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-3.445292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199672 5.353761 7.722903 2 9 0 -0.353516 7.414121 1.484370 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794822 5.733462 4.986840 6 7 0 5.151504 6.093400 1.618927 7 7 0 4.904630 8.153374 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434992 12 6 0 4.894513 5.982183 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390923 3.244508 17 6 0 0.432057 8.102558 2.332732 18 6 0 0.409445 9.498747 2.320008 19 6 0 1.253623 10.187270 3.171574 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062515 6.428582 12.129255 27 6 0 0.707196 6.896656 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757186 9.172977 12.538525 30 6 0 1.111740 8.694497 11.288480 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327078 7.908253 0.477490 33 1 0 4.806015 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315143 9.996483 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182110 5.359792 11.989200 39 1 0 0.550285 6.202918 14.202505 40 1 0 0.637013 10.238033 12.704103 41 1 0 1.271595 9.382210 10.465757 42 1 0 4.678252 8.595884 4.964100 43 1 0 5.011940 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195393 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606970 4.746783 4.200824 4.255489 10 N 9.342354 14.559498 11.585989 11.711603 11.630332 11 C 7.249720 5.498136 4.849334 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498672 6.067835 4.892954 4.870500 25 C 3.989777 9.719747 7.073190 6.352115 6.306129 26 C 4.675928 10.783784 8.427128 7.294738 7.213429 27 C 6.054419 11.958009 9.442701 8.635254 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183786 13.480153 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106685 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670041 5.196107 5.087973 38 H 4.385973 10.813412 8.811716 7.136280 7.039041 39 H 6.739940 12.807608 10.468863 9.416921 9.311162 40 H 7.149152 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880053 4.696408 5.041973 6.829444 13.631743 19 C 5.862078 4.229974 4.607098 6.128157 12.880211 20 C 5.190649 3.493451 3.580828 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436104 5.384585 26 C 11.282693 10.492721 9.449565 3.714921 4.829027 27 C 12.602141 11.715367 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747340 14.287936 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171798 8.863930 7.655339 3.341183 7.707535 38 H 11.128200 10.552220 9.423941 4.074446 5.627806 39 H 13.398867 12.620343 11.574392 5.819621 3.488078 40 H 12.666481 11.238253 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238677 5.729615 5.116702 4.363480 2.799918 19 C 5.069974 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001458 6.157608 7.021812 26 C 11.491307 9.995208 8.120740 7.290045 8.227431 27 C 12.757799 11.318307 9.356521 8.550090 9.423755 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696537 7.932781 8.571661 30 C 10.720474 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789905 38 H 11.463639 9.829895 8.164814 7.335739 8.364063 39 H 13.625102 12.102628 10.237491 9.437018 10.354069 40 H 12.455587 11.497421 9.149014 8.428143 8.946261 41 H 10.016371 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061660 5.468435 4.279990 23 C 6.408858 7.594042 8.192721 7.764847 6.644481 24 C 6.519519 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400706 7.402344 26 C 8.937722 9.958491 10.299211 9.716188 8.710701 27 C 10.163330 11.120267 11.369757 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619164 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609193 30 C 8.149358 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849691 11.036638 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265071 8.455537 9.133468 8.777423 7.672720 38 H 8.977492 10.066416 10.546148 10.052870 9.004645 39 H 11.041154 12.021403 12.331912 11.749518 10.791331 40 H 9.894613 10.590921 10.412865 9.552586 8.817900 41 H 7.491145 8.275774 8.192076 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280669 6.621980 7.226280 8.671581 34 H 3.871154 4.583454 6.218039 6.559864 7.927884 35 H 6.001878 7.050692 9.126748 8.863405 9.893408 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959630 11.630338 33 H 9.524552 10.875756 11.432063 10.739866 9.370668 34 H 8.925880 10.206834 10.590846 9.772326 8.428682 35 H 11.131281 12.154799 12.072743 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220975 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570179 8.548667 7.261371 43 H 7.728336 8.978127 9.333054 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277882 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693907 7.232790 6.964317 10.051234 38 H 4.576851 12.497795 9.255612 8.835353 11.406564 39 H 2.671842 14.632223 11.594145 11.015859 13.117234 40 H 2.674210 13.300927 11.368311 10.294086 11.072101 41 H 4.594478 10.880486 8.940863 7.885352 8.953257 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488070 10.397813 8.884588 43 H 3.317051 6.056961 7.692568 9.801927 9.050151 41 42 43 41 H 0.000000 42 H 6.518577 0.000000 43 H 6.679009 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962030708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000029 -0.000017 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3465 1167. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2167 1836. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000735 0.000000108 0.000000248 2 9 -0.000001447 -0.000001354 0.000000728 3 9 -0.000001210 -0.000000078 -0.000000580 4 8 -0.000000108 -0.000000133 0.000000104 5 1 -0.000000058 -0.000000351 0.000000370 6 7 -0.000001118 0.000000015 -0.000000593 7 7 -0.000001370 0.000000071 -0.000000839 8 7 -0.000000862 0.000000168 -0.000000617 9 7 0.000000451 0.000000173 0.000000077 10 7 0.000002099 0.000000680 0.000000415 11 6 -0.000001428 -0.000000023 -0.000000813 12 6 -0.000000690 0.000000106 -0.000000557 13 6 -0.000000529 0.000000267 -0.000000625 14 6 -0.000000413 -0.000000073 -0.000000166 15 6 -0.000000906 -0.000000365 -0.000000062 16 6 -0.000000980 -0.000000740 0.000000286 17 6 -0.000001389 -0.000001082 0.000000401 18 6 -0.000001737 -0.000001066 0.000000209 19 6 -0.000001640 -0.000000721 -0.000000088 20 6 -0.000001273 -0.000000440 -0.000000229 21 6 -0.000000176 0.000000037 -0.000000128 22 6 0.000000340 0.000000116 0.000000033 23 6 0.000001206 0.000000246 0.000000442 24 6 0.000000945 0.000000263 0.000000210 25 6 0.000001208 0.000000332 0.000000291 26 6 0.000001721 0.000000439 0.000000477 27 6 0.000001965 0.000000491 0.000000477 28 6 0.000001666 0.000000540 0.000000361 29 6 0.000001162 0.000000435 0.000000134 30 6 0.000000923 0.000000369 0.000000149 31 6 0.000001897 0.000000613 0.000000398 32 1 -0.000001848 -0.000000101 -0.000000914 33 1 -0.000000323 0.000000182 -0.000000385 34 1 -0.000000698 -0.000000750 0.000000438 35 1 -0.000002027 -0.000001320 0.000000348 36 1 -0.000000410 0.000000055 -0.000000307 37 1 0.000001566 0.000000284 0.000000565 38 1 0.000001952 0.000000460 0.000000573 39 1 0.000002347 0.000000601 0.000000638 40 1 0.000000939 0.000000422 0.000000056 41 1 0.000000534 0.000000264 -0.000000002 42 1 -0.000000789 0.000000349 -0.000000825 43 1 -0.000000228 0.000000510 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000013 Search for a local minimum. Step number 170 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 5.46D-12 DEPred=-3.45D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.27826426D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00002 0.00002 0.06226 D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.227905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353511 7.414129 1.484362 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153370 2.518825 8 7 0 4.749087 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937392 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894509 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821989 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409453 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062537 6.428583 12.129261 27 6 0 0.707220 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538523 30 6 0 1.111719 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327084 7.908249 0.477494 33 1 0 4.806007 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315131 9.996491 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182150 5.359795 11.989210 39 1 0 0.550327 6.202919 14.202516 40 1 0 0.636978 10.238029 12.704097 41 1 0 1.271557 9.382208 10.465750 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930215 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409683 3.608218 4.006297 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630333 11 C 7.249720 5.498133 4.849334 4.596633 5.171544 12 C 5.552901 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359573 6.602207 4.424637 4.361878 24 C 2.559647 8.498679 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783801 8.427128 7.294737 7.213432 27 C 6.054418 11.958026 9.442701 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128214 9.058861 29 C 6.313271 11.248183 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480163 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125410 7.670042 5.196106 5.087974 38 H 4.385973 10.813435 8.811714 7.136279 7.039047 39 H 6.739939 12.807630 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336997 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555658 12.881733 17 C 5.178743 4.476729 4.552788 6.588276 13.656232 18 C 5.880050 4.696406 5.041971 6.829449 13.631754 19 C 5.862076 4.229972 4.607096 6.128161 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829028 27 C 12.602136 11.715362 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717250 5.599462 6.054673 7.747346 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128192 10.552210 9.423930 4.074445 5.627806 39 H 13.398860 12.620336 11.574383 5.819620 3.488078 40 H 12.666485 11.238259 10.561233 4.852356 3.491369 41 H 10.204728 8.823996 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318302 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064046 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164802 7.335737 8.364070 39 H 13.625095 12.102620 10.237481 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016377 9.044150 6.719624 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764851 6.644483 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400712 7.402348 26 C 8.937732 9.958505 10.299225 9.716198 8.710706 27 C 10.163340 11.120282 11.369772 10.743394 9.795638 28 C 10.406224 11.262436 11.340564 10.619172 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590063 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389344 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455543 9.133474 8.777427 7.672722 38 H 8.977506 10.066435 10.546167 10.052882 9.004652 39 H 11.041167 12.021421 12.331931 11.749532 10.791337 40 H 9.894611 10.590918 10.412864 9.552586 8.817901 41 H 7.491140 8.275767 8.192071 7.338495 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621978 7.226279 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927889 35 H 6.001880 7.050696 9.126755 8.863412 9.893418 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959633 11.630340 33 H 9.524546 10.875750 11.432061 10.739868 9.370670 34 H 8.925890 10.206844 10.590851 9.772326 8.428682 35 H 11.131299 12.154817 12.072755 10.946684 9.804969 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463147 9.570177 8.548670 7.261375 43 H 7.728324 8.978116 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976956 5.218759 3.846251 0.000000 35 H 13.277894 6.134406 7.332251 4.261878 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232788 6.964321 10.051241 38 H 4.576851 12.497788 9.255601 8.835368 11.406587 39 H 2.671842 14.632217 11.594136 11.015872 13.117258 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692549 9.801911 9.050159 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679021 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961316170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000018 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3344 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2451 2226. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000796 0.000000124 0.000000320 2 9 -0.000001450 -0.000001367 0.000000708 3 9 -0.000001220 -0.000000110 -0.000000582 4 8 -0.000000101 -0.000000109 0.000000047 5 1 -0.000000082 -0.000000354 0.000000348 6 7 -0.000001069 -0.000000001 -0.000000628 7 7 -0.000001332 0.000000068 -0.000000825 8 7 -0.000000846 0.000000157 -0.000000682 9 7 0.000000485 0.000000190 0.000000045 10 7 0.000002096 0.000000681 0.000000414 11 6 -0.000001495 -0.000000009 -0.000000788 12 6 -0.000000715 0.000000133 -0.000000512 13 6 -0.000000583 0.000000273 -0.000000616 14 6 -0.000000423 -0.000000042 -0.000000167 15 6 -0.000000877 -0.000000433 -0.000000010 16 6 -0.000000945 -0.000000742 0.000000304 17 6 -0.000001389 -0.000001041 0.000000401 18 6 -0.000001728 -0.000001057 0.000000225 19 6 -0.000001676 -0.000000742 -0.000000109 20 6 -0.000001232 -0.000000409 -0.000000219 21 6 -0.000000185 0.000000045 -0.000000169 22 6 0.000000282 0.000000104 0.000000064 23 6 0.000001168 0.000000232 0.000000374 24 6 0.000000961 0.000000254 0.000000274 25 6 0.000001210 0.000000362 0.000000278 26 6 0.000001718 0.000000451 0.000000450 27 6 0.000001940 0.000000555 0.000000504 28 6 0.000001670 0.000000516 0.000000353 29 6 0.000001158 0.000000418 0.000000191 30 6 0.000000940 0.000000323 0.000000131 31 6 0.000001914 0.000000599 0.000000361 32 1 -0.000001846 -0.000000107 -0.000000916 33 1 -0.000000325 0.000000175 -0.000000379 34 1 -0.000000707 -0.000000755 0.000000452 35 1 -0.000002033 -0.000001328 0.000000354 36 1 -0.000000412 0.000000067 -0.000000295 37 1 0.000001563 0.000000276 0.000000558 38 1 0.000001939 0.000000453 0.000000577 39 1 0.000002344 0.000000604 0.000000631 40 1 0.000000945 0.000000419 0.000000057 41 1 0.000000540 0.000000271 -0.000000001 42 1 -0.000000778 0.000000351 -0.000000832 43 1 -0.000000222 0.000000504 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 Search for a local minimum. Step number 171 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 2.23D-11 DEPred=-1.23D-12 R=-1.81D+01 Trust test=-1.81D+01 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.27235216D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 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1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.596838D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171573 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129256 27 6 0 0.707199 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908253 0.477491 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182116 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271589 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249720 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054418 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196106 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951451 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880053 4.696408 5.041972 6.829445 13.631744 19 C 5.862077 4.229973 4.607097 6.128158 12.880212 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752496 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666482 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102628 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962537 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958493 10.299213 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262429 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358824 31 C 11.765626 12.573246 12.590054 11.849692 11.036639 32 H 4.998293 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066419 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749520 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524551 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131283 12.154802 12.072745 10.946680 9.804968 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218761 3.846254 0.000000 35 H 13.277883 6.134410 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051234 38 H 4.576851 12.497794 9.255611 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117238 40 H 2.674210 13.300928 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953255 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801924 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961948860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000015 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 971 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2847 1376. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000760 0.000000116 0.000000242 2 9 -0.000001445 -0.000001353 0.000000728 3 9 -0.000001228 -0.000000108 -0.000000593 4 8 -0.000000109 -0.000000131 0.000000085 5 1 -0.000000057 -0.000000345 0.000000366 6 7 -0.000001106 0.000000018 -0.000000596 7 7 -0.000001357 0.000000090 -0.000000848 8 7 -0.000000859 0.000000160 -0.000000625 9 7 0.000000463 0.000000210 0.000000058 10 7 0.000002093 0.000000687 0.000000433 11 6 -0.000001446 -0.000000033 -0.000000808 12 6 -0.000000694 0.000000101 -0.000000566 13 6 -0.000000543 0.000000273 -0.000000615 14 6 -0.000000416 -0.000000095 -0.000000164 15 6 -0.000000906 -0.000000334 -0.000000059 16 6 -0.000000984 -0.000000758 0.000000274 17 6 -0.000001384 -0.000001062 0.000000399 18 6 -0.000001704 -0.000001000 0.000000244 19 6 -0.000001640 -0.000000881 -0.000000082 20 6 -0.000001276 -0.000000344 -0.000000245 21 6 -0.000000173 0.000000055 -0.000000141 22 6 0.000000327 0.000000102 0.000000024 23 6 0.000001187 0.000000233 0.000000441 24 6 0.000000947 0.000000244 0.000000252 25 6 0.000001208 0.000000340 0.000000291 26 6 0.000001719 0.000000436 0.000000488 27 6 0.000001956 0.000000544 0.000000494 28 6 0.000001661 0.000000548 0.000000377 29 6 0.000001151 0.000000410 0.000000183 30 6 0.000000919 0.000000375 0.000000160 31 6 0.000001926 0.000000578 0.000000307 32 1 -0.000001848 -0.000000104 -0.000000908 33 1 -0.000000325 0.000000184 -0.000000382 34 1 -0.000000700 -0.000000753 0.000000444 35 1 -0.000002030 -0.000001330 0.000000348 36 1 -0.000000411 0.000000062 -0.000000304 37 1 0.000001563 0.000000267 0.000000573 38 1 0.000001953 0.000000454 0.000000572 39 1 0.000002352 0.000000603 0.000000630 40 1 0.000000940 0.000000410 0.000000048 41 1 0.000000534 0.000000268 -0.000000008 42 1 -0.000000787 0.000000353 -0.000000828 43 1 -0.000000228 0.000000508 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000829 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 0.000000016 Search for a local minimum. Step number 172 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.33555053D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 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-3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00002 0.00002 -3.08994 D80 0.05222 0.00000 0.00000 0.00002 0.00002 0.05225 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06227 D82 -3.07875 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0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.924928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199660 5.353762 7.722901 2 9 0 -0.353508 7.414133 1.484358 3 9 0 2.963316 10.151451 4.811900 4 8 0 2.740256 5.924220 5.048014 5 1 0 1.794810 5.733466 4.986839 6 7 0 5.151501 6.093394 1.618931 7 7 0 4.904634 8.153368 2.518826 8 7 0 4.749086 7.200246 3.462773 9 7 0 1.888308 7.724066 8.746886 10 7 0 -0.113404 9.155264 15.937394 11 6 0 5.144344 7.439314 1.434997 12 6 0 4.894507 5.982176 2.908590 13 6 0 4.423715 7.547757 4.821990 14 6 0 2.926499 7.315734 5.137598 15 6 0 2.019884 8.094276 4.129280 16 6 0 1.196835 7.390930 3.244501 17 6 0 0.432064 8.102567 2.332722 18 6 0 0.409457 9.498757 2.319998 19 6 0 1.253634 10.187276 3.171568 20 6 0 2.052435 9.486103 4.033083 21 6 0 2.575578 7.839580 6.472954 22 6 0 2.212795 7.118833 7.595196 23 6 0 1.762075 5.501672 9.342431 24 6 0 1.641628 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067518 26 6 0 1.062546 6.428583 12.129263 27 6 0 0.707230 6.896656 13.384006 28 6 0 0.552443 8.273063 13.593228 29 6 0 0.757158 9.172974 12.538521 30 6 0 1.111710 8.694494 11.288475 31 6 0 0.185252 8.759833 14.886363 32 1 0 5.327087 7.908247 0.477496 33 1 0 4.806003 5.068092 3.477529 34 1 0 1.175384 6.308215 3.204893 35 1 0 -0.315126 9.996495 1.675651 36 1 0 2.591962 8.917317 6.599776 37 1 0 1.604517 4.619035 9.947617 38 1 0 1.182166 5.359795 11.989214 39 1 0 0.550344 6.202919 14.202520 40 1 0 0.636963 10.238028 12.704094 41 1 0 1.271542 9.382207 10.465747 42 1 0 4.678251 8.595877 4.964105 43 1 0 5.011932 6.930213 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573249 0.966435 0.000000 6 N 6.820475 5.662825 5.608122 4.195394 4.768619 7 N 6.499005 5.409682 3.608218 4.006298 4.649518 8 N 5.296958 5.476892 3.703880 2.859480 3.633451 9 N 2.600736 7.606978 4.746784 4.200824 4.255489 10 N 9.342354 14.559514 11.585992 11.711602 11.630332 11 C 7.249719 5.498132 4.849334 4.596633 5.171545 12 C 5.552899 5.623220 4.973423 3.036657 3.740200 13 C 4.263252 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464174 2.521803 16 C 5.021133 2.345679 3.632860 2.790348 2.478004 17 C 6.303519 1.345655 4.092857 4.176811 3.809732 18 C 7.041106 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622141 2.369595 4.889247 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800573 2.873011 2.392943 2.693297 22 C 1.769733 6.634415 4.184113 2.862421 2.982864 23 C 1.684113 8.359577 6.602207 4.424637 4.361878 24 C 2.559647 8.498683 6.067835 4.892953 4.870500 25 C 3.989777 9.719760 7.073192 6.352114 6.306129 26 C 4.675927 10.783809 8.427128 7.294737 7.213433 27 C 6.054418 11.958034 9.442702 8.635253 8.546827 28 C 6.759910 12.173054 9.297977 9.128213 9.058861 29 C 6.313271 11.248184 8.094766 8.402070 8.362705 30 C 5.005742 9.995344 6.891821 7.019255 6.996065 31 C 8.183786 13.480168 10.542725 10.552813 10.476170 32 H 8.294702 5.790257 5.422770 5.614062 6.127057 33 H 4.989771 6.008095 5.569253 2.732524 3.433369 34 H 4.729960 2.553587 4.533170 2.448136 1.972145 35 H 8.027973 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657037 37 H 2.417308 9.125414 7.670042 5.196106 5.087974 38 H 4.385973 10.813446 8.811714 7.136279 7.039049 39 H 6.739939 12.807640 10.468863 9.416920 9.311169 40 H 7.149151 11.611972 8.228375 9.035947 9.010422 41 H 4.961147 9.336993 5.951455 6.592922 6.603449 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913065 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530782 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429530 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634291 12.046085 16 C 4.468273 3.854308 3.564055 5.555660 12.881736 17 C 5.178741 4.476728 4.552787 6.588278 13.656237 18 C 5.880049 4.696405 5.041970 6.829452 13.631758 19 C 5.862075 4.229971 4.607096 6.128163 12.880223 20 C 5.190647 3.493451 3.580827 5.035043 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966728 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282686 10.492713 9.449555 3.714920 4.829027 27 C 12.602134 11.715360 10.717258 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166820 10.891990 10.109221 4.213707 3.508636 30 C 10.797487 9.570048 8.758133 2.829224 4.829665 31 C 14.415210 13.251277 12.399972 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005491 34 H 4.286133 4.216940 3.692366 5.764250 13.110424 35 H 6.717249 5.599461 6.054672 7.747349 14.287955 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171796 8.863927 7.655335 3.341183 7.707532 38 H 11.128188 10.552206 9.423925 4.074445 5.627806 39 H 13.398857 12.620333 11.574380 5.819620 3.488078 40 H 12.666487 11.238261 10.561235 4.852356 3.491369 41 H 10.204731 8.823998 8.117629 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986907 43 H 3.977836 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971171 3.595250 2.565387 1.398191 17 C 4.842665 4.974040 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443013 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630735 4.725180 5.827951 24 C 9.020052 7.602975 5.681659 4.787967 5.746615 25 C 10.384102 9.028329 7.001454 6.157608 7.021817 26 C 11.491300 9.995199 8.120729 7.290043 8.227440 27 C 12.757792 11.318299 9.356511 8.550089 9.423763 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956022 8.696540 7.932783 8.571663 30 C 10.720477 9.585859 7.355257 6.559552 7.241486 31 C 14.397069 13.166605 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490497 3.745127 3.834465 2.795863 2.181212 35 H 6.033482 6.691425 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888604 6.541966 5.670634 6.789909 38 H 11.463627 9.829881 8.164797 7.335736 8.364073 39 H 13.625093 12.102617 10.237477 9.437016 10.354079 40 H 12.455594 11.497428 9.149022 8.428145 8.946261 41 H 10.016380 9.044153 6.719627 5.949652 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476021 5.642018 6.061665 5.468439 4.279993 23 C 6.408864 7.594051 8.192730 7.764854 6.644485 24 C 6.519526 7.596157 7.962546 7.366994 6.288571 25 C 7.823665 8.809558 9.055706 8.400715 7.402349 26 C 8.937737 9.958511 10.299232 9.716203 8.710709 27 C 10.163344 11.120288 11.369778 10.743399 9.795640 28 C 10.406226 11.262440 11.340568 10.619175 9.752836 29 C 9.473532 10.266927 10.229626 9.434782 8.609197 30 C 8.149358 9.000989 9.031809 8.254254 7.358826 31 C 11.765634 12.573258 12.590068 11.849703 11.036645 32 H 4.998291 5.238403 5.487041 5.389343 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265078 8.455546 9.133477 8.777429 7.672724 38 H 8.977512 10.066443 10.546175 10.052888 9.004655 39 H 11.041173 12.021429 12.331939 11.749537 10.791340 40 H 9.894611 10.590918 10.412864 9.552587 8.817902 41 H 7.491138 8.275765 8.192069 7.338494 6.480721 42 H 4.065611 5.019724 5.101872 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693115 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621976 7.226277 8.671578 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001880 7.050698 9.126758 8.863416 9.893422 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206453 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103108 5.912480 7.107359 43 H 2.774749 3.498378 5.227457 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495575 13.745704 13.962548 12.959634 11.630342 33 H 9.524542 10.875747 11.432059 10.739869 9.370671 34 H 8.925895 10.206849 10.590854 9.772327 8.428682 35 H 11.131306 12.154825 12.072760 10.946686 9.804970 36 H 6.253650 7.325371 7.313212 6.220978 4.921859 37 H 2.885789 4.219177 5.267757 5.307463 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313241 9.463144 9.570176 8.548672 7.261377 43 H 7.728319 8.978111 9.333048 8.520567 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850750 4.163917 0.000000 34 H 11.976958 5.218758 3.846250 0.000000 35 H 13.277900 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819175 37 H 6.599374 10.693906 7.232786 6.964323 10.051244 38 H 4.576851 12.497785 9.255596 8.835374 11.406597 39 H 2.671842 14.632215 11.594132 11.015878 13.117267 40 H 2.674210 13.300934 11.368317 10.294083 11.072099 41 H 4.594478 10.880494 8.940872 7.885345 8.953247 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544387 6.333041 4.960388 4.305216 0.000000 41 H 4.111613 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078029 8.488049 10.397797 8.884599 43 H 3.317052 6.056954 7.692541 9.801905 9.050162 41 42 43 41 H 0.000000 42 H 6.518592 0.000000 43 H 6.679025 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960977691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000022 0.000013 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 3344 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 0.000000132 0.000000368 2 9 -0.000001454 -0.000001374 0.000000701 3 9 -0.000001172 -0.000000072 -0.000000538 4 8 -0.000000095 -0.000000080 0.000000050 5 1 -0.000000095 -0.000000369 0.000000343 6 7 -0.000001062 -0.000000001 -0.000000648 7 7 -0.000001329 0.000000049 -0.000000810 8 7 -0.000000842 0.000000159 -0.000000700 9 7 0.000000486 0.000000169 0.000000047 10 7 0.000002101 0.000000672 0.000000394 11 6 -0.000001500 -0.000000006 -0.000000790 12 6 -0.000000721 0.000000153 -0.000000484 13 6 -0.000000592 0.000000264 -0.000000611 14 6 -0.000000425 -0.000000009 -0.000000193 15 6 -0.000000874 -0.000000524 0.000000003 16 6 -0.000000925 -0.000000715 0.000000315 17 6 -0.000001374 -0.000001033 0.000000422 18 6 -0.000001756 -0.000001120 0.000000201 19 6 -0.000001703 -0.000000596 -0.000000142 20 6 -0.000001246 -0.000000504 -0.000000221 21 6 -0.000000191 0.000000028 -0.000000156 22 6 0.000000271 0.000000099 0.000000087 23 6 0.000001169 0.000000227 0.000000335 24 6 0.000000973 0.000000271 0.000000243 25 6 0.000001213 0.000000367 0.000000269 26 6 0.000001720 0.000000442 0.000000448 27 6 0.000001939 0.000000548 0.000000507 28 6 0.000001673 0.000000495 0.000000342 29 6 0.000001161 0.000000429 0.000000181 30 6 0.000000945 0.000000321 0.000000112 31 6 0.000001899 0.000000623 0.000000419 32 1 -0.000001845 -0.000000107 -0.000000920 33 1 -0.000000324 0.000000172 -0.000000378 34 1 -0.000000711 -0.000000744 0.000000453 35 1 -0.000002031 -0.000001326 0.000000356 36 1 -0.000000411 0.000000064 -0.000000296 37 1 0.000001566 0.000000290 0.000000550 38 1 0.000001935 0.000000454 0.000000576 39 1 0.000002341 0.000000604 0.000000629 40 1 0.000000947 0.000000426 0.000000058 41 1 0.000000542 0.000000268 0.000000005 42 1 -0.000000776 0.000000347 -0.000000833 43 1 -0.000000220 0.000000506 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000018 Search for a local minimum. Step number 173 out of a maximum of 236 All quantities 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= -4.14D-11 DEPred=-1.92D-12 R= 2.15D+01 Trust test= 2.15D+01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.02284594D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 -0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 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0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 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0.06227 -0.00000 0.00000 -0.00003 -0.00003 0.06224 D82 -3.07873 -0.00000 0.00000 -0.00002 -0.00002 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-2.138671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794822 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434992 12 6 0 4.894513 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102558 2.332732 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062517 6.428582 12.129255 27 6 0 0.707198 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757184 9.172977 12.538525 30 6 0 1.111738 8.694497 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327078 7.908253 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315143 9.996484 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182113 5.359792 11.989201 39 1 0 0.550289 6.202918 14.202506 40 1 0 0.637010 10.238032 12.704102 41 1 0 1.271592 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195394 4.768617 7 N 6.499008 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606970 4.746783 4.200824 4.255489 10 N 9.342354 14.559498 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498672 6.067835 4.892954 4.870500 25 C 3.989777 9.719747 7.073191 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442701 8.635253 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248180 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480153 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670041 5.196107 5.087973 38 H 4.385973 10.813413 8.811716 7.136280 7.039041 39 H 6.739939 12.807609 10.468863 9.416920 9.311163 40 H 7.149151 11.611977 8.228369 9.035948 9.010429 41 H 4.961147 9.337004 5.951450 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880053 4.696408 5.041973 6.829444 13.631743 19 C 5.862078 4.229973 4.607098 6.128158 12.880211 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715367 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747340 14.287937 36 H 6.271730 4.752496 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707534 38 H 11.128200 10.552219 9.423940 4.074446 5.627806 39 H 13.398867 12.620343 11.574391 5.819621 3.488078 40 H 12.666481 11.238253 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001458 6.157608 7.021812 26 C 11.491307 9.995208 8.120740 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023184 11.758539 9.614962 8.834608 9.578703 29 C 12.064043 10.956020 8.696537 7.932781 8.571660 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888608 6.541970 5.670634 6.789905 38 H 11.463638 9.829895 8.164813 7.335739 8.364063 39 H 13.625102 12.102628 10.237490 9.437018 10.354069 40 H 12.455588 11.497422 9.149014 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061660 5.468435 4.279990 23 C 6.408858 7.594042 8.192721 7.764847 6.644481 24 C 6.519519 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400707 7.402344 26 C 8.937722 9.958491 10.299211 9.716188 8.710701 27 C 10.163330 11.120268 11.369757 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619164 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849691 11.036638 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265071 8.455537 9.133468 8.777423 7.672720 38 H 8.977493 10.066417 10.546149 10.052871 9.004646 39 H 11.041155 12.021404 12.331913 11.749519 10.791331 40 H 9.894613 10.590920 10.412864 9.552585 8.817899 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671582 34 H 3.871154 4.583454 6.218039 6.559864 7.927884 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959631 11.630338 33 H 9.524552 10.875756 11.432063 10.739867 9.370668 34 H 8.925880 10.206835 10.590846 9.772325 8.428681 35 H 11.131282 12.154800 12.072743 10.946680 9.804967 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463154 9.570179 8.548667 7.261371 43 H 7.728336 8.978126 9.333054 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218761 3.846254 0.000000 35 H 13.277882 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232790 6.964317 10.051234 38 H 4.576851 12.497795 9.255611 8.835354 11.406565 39 H 2.671842 14.632223 11.594145 11.015860 13.117236 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880486 8.940864 7.885351 8.953255 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488068 10.397812 8.884589 43 H 3.317051 6.056961 7.692566 9.801926 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962039779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000023 -0.000013 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2717. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3024 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2717. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3201 1149. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 0.000000115 0.000000256 2 9 -0.000001451 -0.000001359 0.000000721 3 9 -0.000001222 -0.000000090 -0.000000586 4 8 -0.000000112 -0.000000140 0.000000092 5 1 -0.000000051 -0.000000345 0.000000368 6 7 -0.000001110 0.000000003 -0.000000600 7 7 -0.000001367 0.000000068 -0.000000834 8 7 -0.000000859 0.000000173 -0.000000636 9 7 0.000000457 0.000000170 0.000000072 10 7 0.000002097 0.000000682 0.000000421 11 6 -0.000001437 -0.000000010 -0.000000806 12 6 -0.000000697 0.000000107 -0.000000544 13 6 -0.000000532 0.000000269 -0.000000625 14 6 -0.000000421 -0.000000082 -0.000000151 15 6 -0.000000895 -0.000000354 -0.000000053 16 6 -0.000000977 -0.000000753 0.000000285 17 6 -0.000001398 -0.000001085 0.000000396 18 6 -0.000001739 -0.000001061 0.000000206 19 6 -0.000001631 -0.000000719 -0.000000076 20 6 -0.000001256 -0.000000426 -0.000000223 21 6 -0.000000179 0.000000042 -0.000000123 22 6 0.000000339 0.000000122 0.000000015 23 6 0.000001201 0.000000248 0.000000436 24 6 0.000000944 0.000000260 0.000000223 25 6 0.000001207 0.000000331 0.000000294 26 6 0.000001722 0.000000448 0.000000470 27 6 0.000001961 0.000000510 0.000000480 28 6 0.000001667 0.000000540 0.000000355 29 6 0.000001159 0.000000425 0.000000152 30 6 0.000000922 0.000000360 0.000000156 31 6 0.000001906 0.000000602 0.000000370 32 1 -0.000001848 -0.000000104 -0.000000913 33 1 -0.000000324 0.000000182 -0.000000387 34 1 -0.000000700 -0.000000753 0.000000440 35 1 -0.000002030 -0.000001321 0.000000345 36 1 -0.000000411 0.000000052 -0.000000305 37 1 0.000001566 0.000000283 0.000000565 38 1 0.000001951 0.000000460 0.000000575 39 1 0.000002347 0.000000603 0.000000638 40 1 0.000000940 0.000000418 0.000000056 41 1 0.000000534 0.000000267 -0.000000001 42 1 -0.000000788 0.000000349 -0.000000827 43 1 -0.000000230 0.000000511 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000012 Search for a local minimum. Step number 174 out of a maximum of 236 All quantities 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= 2.86D-11 DEPred=-2.14D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.88603494D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00002 0.00002 0.06226 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.051381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353511 7.414129 1.484361 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153370 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062537 6.428583 12.129261 27 6 0 0.707220 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538523 30 6 0 1.111719 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327084 7.908249 0.477494 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315131 9.996492 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182151 5.359795 11.989210 39 1 0 0.550327 6.202919 14.202516 40 1 0 0.636977 10.238029 12.704097 41 1 0 1.271557 9.382208 10.465750 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409683 3.608218 4.006297 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630332 11 C 7.249719 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359573 6.602207 4.424637 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958026 9.442702 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087974 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336997 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041971 6.829450 13.631754 19 C 5.862075 4.229972 4.607096 6.128162 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715362 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717250 5.599461 6.054673 7.747347 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128191 10.552210 9.423930 4.074445 5.627806 39 H 13.398860 12.620336 11.574383 5.819620 3.488078 40 H 12.666485 11.238259 10.561233 4.852356 3.491369 41 H 10.204728 8.823996 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318301 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064046 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691426 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016377 9.044150 6.719624 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400713 7.402348 26 C 8.937732 9.958505 10.299226 9.716198 8.710706 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262436 11.340564 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590063 11.849700 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133474 8.777427 7.672722 38 H 8.977506 10.066435 10.546167 10.052883 9.004652 39 H 11.041167 12.021422 12.331931 11.749532 10.791338 40 H 9.894612 10.590918 10.412864 9.552587 8.817901 41 H 7.491140 8.275767 8.192071 7.338495 6.480722 42 H 4.065611 5.019725 5.101872 4.180160 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126755 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432060 10.739868 9.370670 34 H 8.925891 10.206844 10.590851 9.772326 8.428682 35 H 11.131299 12.154818 12.072755 10.946684 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463147 9.570177 8.548670 7.261375 43 H 7.728324 8.978115 9.333049 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976956 5.218759 3.846251 0.000000 35 H 13.277895 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232787 6.964321 10.051241 38 H 4.576851 12.497788 9.255601 8.835368 11.406587 39 H 2.671842 14.632217 11.594136 11.015872 13.117258 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679021 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961408541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1318. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2381 1522. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3174 3052. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000785 0.000000116 0.000000364 2 9 -0.000001446 -0.000001365 0.000000712 3 9 -0.000001183 -0.000000072 -0.000000549 4 8 -0.000000097 -0.000000101 0.000000053 5 1 -0.000000089 -0.000000362 0.000000345 6 7 -0.000001072 0.000000017 -0.000000621 7 7 -0.000001330 0.000000077 -0.000000833 8 7 -0.000000851 0.000000154 -0.000000662 9 7 0.000000478 0.000000138 0.000000062 10 7 0.000002106 0.000000667 0.000000377 11 6 -0.000001492 -0.000000032 -0.000000798 12 6 -0.000000708 0.000000128 -0.000000532 13 6 -0.000000587 0.000000266 -0.000000607 14 6 -0.000000426 -0.000000017 -0.000000167 15 6 -0.000000866 -0.000000522 0.000000004 16 6 -0.000000948 -0.000000714 0.000000294 17 6 -0.000001384 -0.000001057 0.000000414 18 6 -0.000001773 -0.000001165 0.000000186 19 6 -0.000001697 -0.000000515 -0.000000137 20 6 -0.000001219 -0.000000518 -0.000000198 21 6 -0.000000194 0.000000023 -0.000000146 22 6 0.000000279 0.000000125 0.000000085 23 6 0.000001174 0.000000244 0.000000343 24 6 0.000000972 0.000000287 0.000000223 25 6 0.000001213 0.000000354 0.000000273 26 6 0.000001724 0.000000457 0.000000422 27 6 0.000001950 0.000000468 0.000000484 28 6 0.000001685 0.000000487 0.000000298 29 6 0.000001175 0.000000471 0.000000119 30 6 0.000000949 0.000000301 0.000000109 31 6 0.000001863 0.000000667 0.000000538 32 1 -0.000001847 -0.000000106 -0.000000913 33 1 -0.000000324 0.000000176 -0.000000377 34 1 -0.000000707 -0.000000748 0.000000452 35 1 -0.000002032 -0.000001317 0.000000354 36 1 -0.000000411 0.000000062 -0.000000299 37 1 0.000001568 0.000000297 0.000000543 38 1 0.000001930 0.000000463 0.000000582 39 1 0.000002333 0.000000605 0.000000645 40 1 0.000000947 0.000000434 0.000000072 41 1 0.000000544 0.000000269 0.000000012 42 1 -0.000000775 0.000000355 -0.000000833 43 1 -0.000000221 0.000000506 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000829 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 0.000000024 Search for a local minimum. Step number 175 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 2.05D-11 DEPred=-1.05D-12 R=-1.95D+01 Trust test=-1.95D+01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-7.45087699D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 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0.00000 1.02085 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05733 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00004 -0.00004 -3.08999 D80 0.05224 -0.00000 0.00000 -0.00004 -0.00004 0.05220 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.523315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199678 5.353761 7.722904 2 9 0 -0.353522 7.414112 1.484379 3 9 0 2.963309 10.151450 4.811897 4 8 0 2.740275 5.924219 5.048015 5 1 0 1.794830 5.733459 4.986841 6 7 0 5.151505 6.093405 1.618924 7 7 0 4.904627 8.153378 2.518818 8 7 0 4.749090 7.200257 3.462766 9 7 0 1.888315 7.724065 8.746886 10 7 0 -0.113417 9.155269 15.937386 11 6 0 5.144338 7.439324 1.434989 12 6 0 4.894517 5.982187 2.908585 13 6 0 4.423722 7.547766 4.821985 14 6 0 2.926509 7.315734 5.137599 15 6 0 2.019884 8.094270 4.129285 16 6 0 1.196833 7.390919 3.244513 17 6 0 0.432052 8.102551 2.332738 18 6 0 0.409437 9.498741 2.320014 19 6 0 1.253616 10.187266 3.171578 20 6 0 2.052426 9.486097 4.033087 21 6 0 2.575589 7.839579 6.472955 22 6 0 2.212807 7.118831 7.595198 23 6 0 1.762086 5.501671 9.342432 24 6 0 1.641634 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062494 6.428581 12.129249 27 6 0 0.707174 6.896655 13.383990 28 6 0 0.552437 8.273066 13.593223 29 6 0 0.757204 9.172979 12.538528 30 6 0 1.111759 8.694498 11.288483 31 6 0 0.185242 8.759837 14.886357 32 1 0 5.327072 7.908258 0.477486 33 1 0 4.806022 5.068103 3.477525 34 1 0 1.175386 6.308204 3.204905 35 1 0 -0.315154 9.996474 1.675672 36 1 0 2.591970 8.917316 6.599776 37 1 0 1.604533 4.619034 9.947618 38 1 0 1.182073 5.359790 11.989191 39 1 0 0.550247 6.202916 14.202495 40 1 0 0.637046 10.238036 12.704109 41 1 0 1.271630 9.382213 10.465764 42 1 0 4.678252 8.595888 4.964098 43 1 0 5.011946 6.930227 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048622 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791794 4.439285 4.573248 0.966435 0.000000 6 N 6.820479 5.662834 5.608120 4.195393 4.768615 7 N 6.499009 5.409687 3.608216 4.006296 4.649514 8 N 5.296963 5.476897 3.703878 2.859480 3.633449 9 N 2.600736 7.606965 4.746783 4.200824 4.255490 10 N 9.342355 14.559488 11.585988 11.711603 11.630333 11 C 7.249722 5.498139 4.849332 4.596631 5.171540 12 C 5.552904 5.623227 4.973421 3.036657 3.740197 13 C 4.263257 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363895 2.464173 2.521801 16 C 5.021125 2.345679 3.632859 2.790348 2.478000 17 C 6.303510 1.345655 4.092857 4.176811 3.809728 18 C 7.041097 2.371933 3.627365 5.064780 4.817533 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071562 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873011 2.392943 2.693299 22 C 1.769733 6.634406 4.184112 2.862422 2.982866 23 C 1.684113 8.359559 6.602206 4.424637 4.361877 24 C 2.559647 8.498665 6.067834 4.892954 4.870500 25 C 3.989777 9.719739 7.073190 6.352115 6.306129 26 C 4.675928 10.783767 8.427128 7.294738 7.213425 27 C 6.054419 11.957992 9.442701 8.635253 8.546820 28 C 6.759911 12.173030 9.297974 9.128214 9.058861 29 C 6.313272 11.248179 8.094760 8.402071 8.362712 30 C 5.005742 9.995344 6.891815 7.019256 6.996073 31 C 8.183787 13.480143 10.542722 10.552814 10.476171 32 H 8.294705 5.790265 5.422768 5.614060 6.127052 33 H 4.989777 6.008102 5.569251 2.732524 3.433367 34 H 4.729952 2.553586 4.533170 2.448137 1.972140 35 H 8.027963 2.589722 4.539631 6.106686 5.795617 36 H 3.756891 6.091209 2.203972 3.374698 3.657040 37 H 2.417307 9.125396 7.670041 5.196106 5.087972 38 H 4.385973 10.813388 8.811717 7.136280 7.039035 39 H 6.739940 12.807586 10.468864 9.416920 9.311158 40 H 7.149152 11.611982 8.228366 9.035948 9.010434 41 H 4.961147 9.337013 5.951447 6.592923 6.603465 42 H 4.926026 6.230874 2.320338 3.301608 4.063021 43 H 3.913074 6.722327 3.879937 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933346 6.031611 0.000000 10 N 15.559974 14.361146 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314242 13 C 3.592274 2.429530 1.440174 4.675919 12.112879 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484688 3.304368 2.948232 4.634285 12.046076 16 C 4.468278 3.854311 3.564059 5.555650 12.881721 17 C 5.178748 4.476733 4.552792 6.588266 13.656214 18 C 5.880055 4.696409 5.041974 6.829439 13.631734 19 C 5.862079 4.229974 4.607099 6.128154 12.880204 20 C 5.190648 3.493451 3.580828 5.035037 12.104242 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455229 7.966732 6.810129 2.304266 7.769151 24 C 8.866281 8.018655 7.000688 1.337840 6.855097 25 C 10.289011 9.327623 8.364665 2.436104 5.384586 26 C 11.282699 10.492726 9.449571 3.714921 4.829028 27 C 12.602145 11.715371 10.717273 4.856175 3.506357 28 C 13.011003 11.899510 11.017666 5.056971 2.591668 29 C 12.166816 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582804 14.005497 34 H 4.286140 4.216945 3.692371 5.764241 13.110410 35 H 6.717256 5.599466 6.054677 7.747334 14.287925 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171801 8.863931 7.655341 3.341183 7.707536 38 H 11.128209 10.552228 9.423951 4.074447 5.627806 39 H 13.398874 12.620350 11.574400 5.819621 3.488078 40 H 12.666477 11.238248 10.561223 4.852354 3.491369 41 H 10.204718 8.823982 8.117613 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977835 3.228980 2.076943 4.571164 11.834268 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342754 3.971176 3.595251 2.565387 1.398191 17 C 4.842670 4.974046 4.736831 3.835185 2.397678 18 C 5.238678 5.729617 5.116703 4.363480 2.799918 19 C 5.069975 5.568484 4.443015 3.861284 2.425903 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829697 5.517959 3.572512 2.566697 3.605725 23 C 8.815996 7.171988 5.630742 4.725180 5.827944 24 C 9.020056 7.602980 5.681665 4.787967 5.746608 25 C 10.384105 9.028335 7.001460 6.157608 7.021809 26 C 11.491312 9.995215 8.120747 7.290045 8.227426 27 C 12.757803 11.318313 9.356527 8.550090 9.423749 28 C 13.023185 11.758541 9.614964 8.834607 9.578700 29 C 12.064041 10.956018 8.696535 7.932780 8.571659 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397072 13.166611 10.987511 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164739 34 H 4.490502 3.745133 3.834468 2.795864 2.181212 35 H 6.033490 6.691431 6.192932 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641012 7.888610 6.541973 5.670634 6.789902 38 H 11.463647 9.829905 8.164826 7.335741 8.364056 39 H 13.625108 12.102636 10.237499 9.437019 10.354062 40 H 12.455583 11.497418 9.149008 8.428142 8.946261 41 H 10.016366 9.044139 6.719607 5.949647 6.509197 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969099 4.261261 2.989595 22 C 4.476013 5.642010 6.061656 5.468433 4.279989 23 C 6.408853 7.594036 8.192715 7.764843 6.644479 24 C 6.519514 7.596141 7.962530 7.366983 6.288564 25 C 7.823651 8.809539 9.055686 8.400701 7.402341 26 C 8.937711 9.958477 10.299197 9.716178 8.710695 27 C 10.163319 11.120254 11.369743 10.743374 9.795627 28 C 10.406212 11.262419 11.340545 10.619158 9.752826 29 C 9.473528 10.266922 10.229618 9.434774 8.609191 30 C 8.149357 9.000987 9.031805 8.254250 7.358822 31 C 11.765619 12.573236 12.590044 11.849685 11.036634 32 H 4.998295 5.238409 5.487047 5.389347 5.084799 33 H 4.298374 5.445184 6.348256 6.238512 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839201 3.893137 2.683750 37 H 7.265066 8.455530 9.133462 8.777418 7.672717 38 H 8.977478 10.066397 10.546130 10.052858 9.004639 39 H 11.041141 12.021385 12.331895 11.749507 10.791324 40 H 9.894615 10.590923 10.412867 9.552586 8.817899 41 H 7.491150 8.275780 8.192082 7.338501 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158409 5.493571 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853327 10.012246 11.356742 33 H 4.650646 5.280671 6.621983 7.226283 8.671584 34 H 3.871153 4.583451 6.218034 6.559859 7.927879 35 H 6.001876 7.050688 9.126741 8.863397 9.893399 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774750 3.498384 5.227469 5.401935 6.716466 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495585 13.745714 13.962550 12.959628 11.630335 33 H 9.524559 10.875762 11.432066 10.739866 9.370667 34 H 8.925869 10.206824 10.590840 9.772325 8.428682 35 H 11.131264 12.154782 12.072732 10.946677 9.804966 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313262 9.463162 9.570182 8.548664 7.261367 43 H 7.728348 8.978137 9.333058 8.520561 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850757 4.163917 0.000000 34 H 11.976944 5.218763 3.846257 0.000000 35 H 13.277871 6.134413 7.332256 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819171 37 H 6.599377 10.693909 7.232793 6.964311 10.051226 38 H 4.576851 12.497802 9.255623 8.835339 11.406542 39 H 2.671842 14.632229 11.594154 11.015846 13.117213 40 H 2.674210 13.300922 11.368308 10.294089 11.072103 41 H 4.594478 10.880481 8.940859 7.885358 8.953263 42 H 10.893358 4.585138 3.830339 4.538538 6.140806 43 H 10.707472 5.131678 2.760711 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609810 2.212513 0.000000 39 H 8.326940 4.660920 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078036 8.488082 10.397823 8.884581 43 H 3.317051 6.056965 7.692586 9.801941 9.050145 41 42 43 41 H 0.000000 42 H 6.518567 0.000000 43 H 6.678999 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962819161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000034 -0.000019 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 0.000000103 0.000000197 2 9 -0.000001444 -0.000001347 0.000000736 3 9 -0.000001250 -0.000000114 -0.000000615 4 8 -0.000000112 -0.000000148 0.000000105 5 1 -0.000000050 -0.000000343 0.000000374 6 7 -0.000001124 0.000000002 -0.000000584 7 7 -0.000001374 0.000000073 -0.000000847 8 7 -0.000000864 0.000000175 -0.000000613 9 7 0.000000454 0.000000214 0.000000062 10 7 0.000002093 0.000000689 0.000000436 11 6 -0.000001423 -0.000000006 -0.000000803 12 6 -0.000000687 0.000000094 -0.000000568 13 6 -0.000000522 0.000000275 -0.000000638 14 6 -0.000000402 -0.000000102 -0.000000159 15 6 -0.000000919 -0.000000266 -0.000000080 16 6 -0.000000987 -0.000000778 0.000000289 17 6 -0.000001407 -0.000001068 0.000000370 18 6 -0.000001688 -0.000000954 0.000000257 19 6 -0.000001627 -0.000000956 -0.000000073 20 6 -0.000001279 -0.000000321 -0.000000242 21 6 -0.000000168 0.000000047 -0.000000143 22 6 0.000000351 0.000000118 0.000000009 23 6 0.000001207 0.000000238 0.000000483 24 6 0.000000931 0.000000234 0.000000250 25 6 0.000001203 0.000000335 0.000000305 26 6 0.000001717 0.000000450 0.000000491 27 6 0.000001959 0.000000540 0.000000491 28 6 0.000001662 0.000000555 0.000000376 29 6 0.000001152 0.000000405 0.000000176 30 6 0.000000916 0.000000374 0.000000174 31 6 0.000001928 0.000000571 0.000000289 32 1 -0.000001848 -0.000000103 -0.000000911 33 1 -0.000000324 0.000000183 -0.000000386 34 1 -0.000000695 -0.000000759 0.000000437 35 1 -0.000002023 -0.000001333 0.000000349 36 1 -0.000000411 0.000000064 -0.000000307 37 1 0.000001561 0.000000265 0.000000578 38 1 0.000001960 0.000000452 0.000000573 39 1 0.000002354 0.000000606 0.000000634 40 1 0.000000936 0.000000412 0.000000052 41 1 0.000000530 0.000000270 -0.000000010 42 1 -0.000000792 0.000000349 -0.000000823 43 1 -0.000000229 0.000000508 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000830 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 0.000000026 Search for a local minimum. Step number 176 out of a maximum of 236 All quantities 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= -3.50D-11 DEPred=-4.52D-12 R= 7.74D+00 Trust test= 7.74D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-8.60988004D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.637550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199662 5.353761 7.722901 2 9 0 -0.353511 7.414129 1.484362 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187274 3.171569 20 6 0 2.052434 9.486102 4.033083 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067518 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707220 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538523 30 6 0 1.111719 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908250 0.477495 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204896 35 1 0 -0.315130 9.996491 1.675654 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182151 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636977 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465750 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439289 4.573249 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195395 4.768619 7 N 6.499006 5.409683 3.608217 4.006298 4.649518 8 N 5.296960 5.476892 3.703879 2.859481 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585992 11.711602 11.630332 11 C 7.249720 5.498133 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036658 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982864 23 C 1.684113 8.359573 6.602207 4.424636 4.361878 24 C 2.559647 8.498679 6.067835 4.892953 4.870499 25 C 3.989777 9.719756 7.073192 6.352114 6.306129 26 C 4.675927 10.783801 8.427128 7.294737 7.213432 27 C 6.054418 11.958026 9.442702 8.635253 8.546826 28 C 6.759910 12.173050 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362706 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422768 5.614062 6.127057 33 H 4.989773 6.008095 5.569252 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972145 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125410 7.670042 5.196106 5.087973 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228374 9.035948 9.010425 41 H 4.961147 9.336997 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429529 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854309 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880049 4.696405 5.041970 6.829450 13.631755 19 C 5.862074 4.229971 4.607096 6.128162 12.880221 20 C 5.190647 3.493450 3.580827 5.035042 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838304 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715361 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216942 3.692367 5.764248 13.110422 35 H 6.717249 5.599461 6.054672 7.747347 14.287951 36 H 6.271729 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128192 10.552210 9.423930 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971171 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318302 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578708 29 C 12.064046 10.956021 8.696540 7.932782 8.571663 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846482 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497427 9.149020 8.428145 8.946261 41 H 10.016377 9.044151 6.719624 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962544 7.366992 6.288570 25 C 7.823662 8.809554 9.055703 8.400713 7.402348 26 C 8.937732 9.958505 10.299226 9.716199 8.710707 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262437 11.340565 10.619173 9.752835 29 C 9.473531 10.266926 10.229625 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254254 7.358826 31 C 11.765632 12.573255 12.590064 11.849700 11.036644 32 H 4.998292 5.238405 5.487041 5.389342 5.084798 33 H 4.298369 5.445179 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265075 8.455543 9.133474 8.777427 7.672722 38 H 8.977506 10.066435 10.546168 10.052883 9.004652 39 H 11.041167 12.021422 12.331932 11.749532 10.791338 40 H 9.894612 10.590919 10.412865 9.552587 8.817902 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871155 4.583456 6.218043 6.559869 7.927889 35 H 6.001880 7.050696 9.126755 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959633 11.630340 33 H 9.524546 10.875750 11.432061 10.739869 9.370670 34 H 8.925890 10.206844 10.590851 9.772326 8.428682 35 H 11.131300 12.154819 12.072756 10.946685 9.804970 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570176 8.548670 7.261375 43 H 7.728324 8.978115 9.333050 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976956 5.218760 3.846250 0.000000 35 H 13.277896 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964321 10.051241 38 H 4.576851 12.497788 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015872 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072100 41 H 4.594478 10.880492 8.940870 7.885347 8.953251 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760712 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679021 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961337546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000034 0.000019 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1713 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2485 1737. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 0.000000131 0.000000354 2 9 -0.000001446 -0.000001368 0.000000708 3 9 -0.000001194 -0.000000102 -0.000000558 4 8 -0.000000094 -0.000000086 0.000000032 5 1 -0.000000095 -0.000000360 0.000000339 6 7 -0.000001054 0.000000013 -0.000000638 7 7 -0.000001315 0.000000080 -0.000000830 8 7 -0.000000844 0.000000149 -0.000000690 9 7 0.000000493 0.000000201 0.000000040 10 7 0.000002097 0.000000676 0.000000403 11 6 -0.000001515 -0.000000031 -0.000000787 12 6 -0.000000718 0.000000137 -0.000000515 13 6 -0.000000607 0.000000271 -0.000000600 14 6 -0.000000427 -0.000000032 -0.000000187 15 6 -0.000000871 -0.000000490 0.000000007 16 6 -0.000000941 -0.000000731 0.000000295 17 6 -0.000001370 -0.000001018 0.000000418 18 6 -0.000001721 -0.000001061 0.000000236 19 6 -0.000001703 -0.000000754 -0.000000134 20 6 -0.000001247 -0.000000402 -0.000000234 21 6 -0.000000186 0.000000047 -0.000000177 22 6 0.000000257 0.000000085 0.000000088 23 6 0.000001151 0.000000222 0.000000340 24 6 0.000000973 0.000000254 0.000000282 25 6 0.000001213 0.000000372 0.000000269 26 6 0.000001720 0.000000440 0.000000444 27 6 0.000001937 0.000000546 0.000000511 28 6 0.000001673 0.000000500 0.000000340 29 6 0.000001159 0.000000436 0.000000187 30 6 0.000000946 0.000000318 0.000000113 31 6 0.000001903 0.000000619 0.000000409 32 1 -0.000001846 -0.000000109 -0.000000913 33 1 -0.000000326 0.000000174 -0.000000373 34 1 -0.000000711 -0.000000749 0.000000459 35 1 -0.000002034 -0.000001333 0.000000357 36 1 -0.000000413 0.000000074 -0.000000293 37 1 0.000001563 0.000000275 0.000000556 38 1 0.000001935 0.000000453 0.000000578 39 1 0.000002344 0.000000605 0.000000630 40 1 0.000000946 0.000000421 0.000000057 41 1 0.000000541 0.000000271 0.000000001 42 1 -0.000000774 0.000000355 -0.000000834 43 1 -0.000000218 0.000000502 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000015 Search for a local minimum. Step number 177 out of a maximum of 236 All quantities 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= 4.09D-12 DEPred=-4.64D-12 R=-8.83D-01 Trust test=-8.83D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.21712419D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.744806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353517 7.414119 1.484372 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733461 4.986840 6 7 0 5.151504 6.093402 1.618926 7 7 0 4.904629 8.153375 2.518821 8 7 0 4.749089 7.200253 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894514 5.982184 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432056 8.102556 2.332733 18 6 0 0.409443 9.498746 2.320009 19 6 0 1.253622 10.187269 3.171575 20 6 0 2.052429 9.486099 4.033086 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062511 6.428581 12.129254 27 6 0 0.707192 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757189 9.172977 12.538526 30 6 0 1.111743 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908254 0.477489 33 1 0 4.806016 5.068099 3.477526 34 1 0 1.175386 6.308208 3.204901 35 1 0 -0.315145 9.996481 1.675666 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182103 5.359792 11.989199 39 1 0 0.550278 6.202917 14.202503 40 1 0 0.637019 10.238033 12.704104 41 1 0 1.271601 9.382210 10.465758 42 1 0 4.678252 8.595885 4.964100 43 1 0 5.011942 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342355 14.559496 11.585990 11.711603 11.630332 11 C 7.249721 5.498137 4.849333 4.596632 5.171542 12 C 5.552903 5.623225 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783781 8.427129 7.294738 7.213428 27 C 6.054419 11.958006 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362710 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183787 13.480151 10.542723 10.552814 10.476171 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989775 6.008100 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196107 5.087973 38 H 4.385973 10.813407 8.811717 7.136280 7.039040 39 H 6.739940 12.807604 10.468864 9.416920 9.311161 40 H 7.149152 11.611978 8.228369 9.035948 9.010430 41 H 4.961147 9.337007 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675918 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881725 17 C 5.178746 4.476731 4.552790 6.588270 13.656221 18 C 5.880053 4.696408 5.041973 6.829443 13.631741 19 C 5.862078 4.229973 4.607097 6.128157 12.880210 20 C 5.190648 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810127 2.304266 7.769151 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436104 5.384585 26 C 11.282695 10.492722 9.449566 3.714921 4.829028 27 C 12.602142 11.715368 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891985 10.109217 4.213706 3.508636 30 C 10.797483 9.570044 8.758128 2.829223 4.829665 31 C 14.415213 13.251279 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717254 5.599464 6.054675 7.747339 14.287934 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128202 10.552221 9.423943 4.074446 5.627806 39 H 13.398869 12.620345 11.574394 5.819621 3.488078 40 H 12.666480 11.238252 10.561227 4.852355 3.491369 41 H 10.204722 8.823987 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815994 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021811 26 C 11.491308 9.995210 8.120741 7.290045 8.227430 27 C 12.757799 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696536 7.932781 8.571660 30 C 10.720473 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164816 7.335739 8.364062 39 H 13.625103 12.102630 10.237492 9.437018 10.354068 40 H 12.455586 11.497421 9.149013 8.428143 8.946261 41 H 10.016370 9.044143 6.719614 5.949649 6.509196 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366986 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958488 10.299208 9.716186 8.710700 27 C 10.163328 11.120265 11.369754 10.743382 9.795631 28 C 10.406216 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765624 12.573243 12.590051 11.849690 11.036638 32 H 4.998294 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265070 8.455536 9.133467 8.777422 7.672719 38 H 8.977489 10.066412 10.546145 10.052868 9.004644 39 H 11.041151 12.021400 12.331909 11.749517 10.791330 40 H 9.894614 10.590921 10.412866 9.552586 8.817900 41 H 7.491146 8.275775 8.192077 7.338499 6.480723 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103113 5.912485 7.107364 43 H 2.774749 3.498382 5.227465 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745711 13.962549 12.959630 11.630337 33 H 9.524554 10.875757 11.432064 10.739867 9.370668 34 H 8.925878 10.206832 10.590845 9.772325 8.428682 35 H 11.131278 12.154796 12.072741 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570180 8.548666 7.261370 43 H 7.728339 8.978129 9.333055 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218761 3.846254 0.000000 35 H 13.277880 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232791 6.964315 10.051232 38 H 4.576851 12.497797 9.255614 8.835350 11.406560 39 H 2.671842 14.632224 11.594147 11.015856 13.117231 40 H 2.674210 13.300926 11.368311 10.294087 11.072101 41 H 4.594478 10.880485 8.940863 7.885353 8.953258 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078034 8.488072 10.397815 8.884587 43 H 3.317051 6.056962 7.692571 9.801929 9.050150 41 42 43 41 H 0.000000 42 H 6.518575 0.000000 43 H 6.679008 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962135223 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000021 -0.000012 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 423. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2027 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2197 161. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 0.000000117 0.000000265 2 9 -0.000001452 -0.000001361 0.000000719 3 9 -0.000001199 -0.000000076 -0.000000566 4 8 -0.000000110 -0.000000121 0.000000096 5 1 -0.000000058 -0.000000353 0.000000367 6 7 -0.000001107 0.000000003 -0.000000611 7 7 -0.000001367 0.000000059 -0.000000823 8 7 -0.000000857 0.000000170 -0.000000644 9 7 0.000000457 0.000000176 0.000000073 10 7 0.000002097 0.000000682 0.000000420 11 6 -0.000001438 -0.000000010 -0.000000809 12 6 -0.000000701 0.000000121 -0.000000529 13 6 -0.000000534 0.000000266 -0.000000624 14 6 -0.000000418 -0.000000076 -0.000000179 15 6 -0.000000907 -0.000000378 -0.000000058 16 6 -0.000000966 -0.000000738 0.000000291 17 6 -0.000001382 -0.000001076 0.000000412 18 6 -0.000001737 -0.000001058 0.000000210 19 6 -0.000001641 -0.000000727 -0.000000089 20 6 -0.000001282 -0.000000445 -0.000000240 21 6 -0.000000177 0.000000040 -0.000000123 22 6 0.000000332 0.000000112 0.000000028 23 6 0.000001198 0.000000240 0.000000428 24 6 0.000000950 0.000000263 0.000000216 25 6 0.000001207 0.000000336 0.000000292 26 6 0.000001722 0.000000443 0.000000480 27 6 0.000001959 0.000000532 0.000000489 28 6 0.000001666 0.000000534 0.000000359 29 6 0.000001155 0.000000416 0.000000167 30 6 0.000000921 0.000000367 0.000000154 31 6 0.000001913 0.000000596 0.000000351 32 1 -0.000001847 -0.000000103 -0.000000916 33 1 -0.000000324 0.000000181 -0.000000386 34 1 -0.000000701 -0.000000747 0.000000441 35 1 -0.000002030 -0.000001323 0.000000346 36 1 -0.000000410 0.000000055 -0.000000305 37 1 0.000001566 0.000000283 0.000000565 38 1 0.000001951 0.000000458 0.000000573 39 1 0.000002349 0.000000604 0.000000633 40 1 0.000000940 0.000000417 0.000000053 41 1 0.000000534 0.000000266 -0.000000002 42 1 -0.000000788 0.000000345 -0.000000826 43 1 -0.000000229 0.000000511 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000010 Search for a local minimum. Step number 178 out of a maximum of 236 All quantities 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= 1.82D-12 DEPred=-1.74D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.90181158D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 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D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.309703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353761 7.722902 2 9 0 -0.353511 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740260 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062534 6.428582 12.129260 27 6 0 0.707217 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757169 9.172975 12.538523 30 6 0 1.111721 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908250 0.477494 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315132 9.996490 1.675656 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182145 5.359794 11.989209 39 1 0 0.550322 6.202919 14.202514 40 1 0 0.636982 10.238030 12.704098 41 1 0 1.271562 9.382208 10.465751 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499007 5.409683 3.608217 4.006298 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559508 11.585991 11.711602 11.630332 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719755 7.073191 6.352114 6.306129 26 C 4.675927 10.783799 8.427128 7.294737 7.213431 27 C 6.054418 11.958024 9.442702 8.635253 8.546825 28 C 6.759910 12.173049 9.297977 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480162 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614062 6.127056 33 H 4.989773 6.008096 5.569252 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813432 8.811714 7.136279 7.039046 39 H 6.739939 12.807627 10.468863 9.416920 9.311166 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951454 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552788 6.588275 13.656231 18 C 5.880050 4.696406 5.041971 6.829449 13.631753 19 C 5.862075 4.229972 4.607096 6.128161 12.880219 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602136 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747346 14.287949 36 H 6.271730 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423931 4.074445 5.627806 39 H 13.398861 12.620337 11.574384 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823995 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491303 9.995203 8.120733 7.290044 8.227436 27 C 12.757795 11.318302 9.356515 8.550089 9.423760 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463631 9.829887 8.164803 7.335737 8.364069 39 H 13.625096 12.102622 10.237482 9.437017 10.354075 40 H 12.455592 11.497426 9.149019 8.428145 8.946261 41 H 10.016377 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969102 4.261263 2.989596 22 C 4.476019 5.642016 6.061663 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288570 25 C 7.823661 8.809553 9.055701 8.400712 7.402347 26 C 8.937731 9.958503 10.299223 9.716197 8.710706 27 C 10.163339 11.120280 11.369770 10.743393 9.795637 28 C 10.406223 11.262435 11.340563 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765630 12.573253 12.590062 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133473 8.777426 7.672722 38 H 8.977504 10.066433 10.546165 10.052881 9.004651 39 H 11.041165 12.021419 12.331929 11.749530 10.791337 40 H 9.894612 10.590919 10.412864 9.552587 8.817901 41 H 7.491141 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871154 4.583456 6.218043 6.559868 7.927889 35 H 6.001879 7.050696 9.126754 8.863412 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925889 10.206843 10.590851 9.772326 8.428682 35 H 11.131297 12.154816 12.072754 10.946684 9.804969 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978117 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277893 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964320 10.051240 38 H 4.576851 12.497789 9.255603 8.835366 11.406584 39 H 2.671842 14.632218 11.594138 11.015870 13.117255 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885348 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488057 10.397803 8.884595 43 H 3.317052 6.056957 7.692551 9.801913 9.050159 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679020 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961466065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000019 0.000011 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3344 2674. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 0.000000127 0.000000326 2 9 -0.000001450 -0.000001367 0.000000707 3 9 -0.000001207 -0.000000100 -0.000000570 4 8 -0.000000097 -0.000000104 0.000000048 5 1 -0.000000086 -0.000000356 0.000000347 6 7 -0.000001068 0.000000009 -0.000000628 7 7 -0.000001330 0.000000073 -0.000000828 8 7 -0.000000845 0.000000156 -0.000000682 9 7 0.000000485 0.000000192 0.000000046 10 7 0.000002098 0.000000677 0.000000405 11 6 -0.000001495 -0.000000019 -0.000000792 12 6 -0.000000715 0.000000130 -0.000000514 13 6 -0.000000589 0.000000269 -0.000000610 14 6 -0.000000425 -0.000000037 -0.000000175 15 6 -0.000000875 -0.000000454 -0.000000007 16 6 -0.000000948 -0.000000736 0.000000299 17 6 -0.000001380 -0.000001032 0.000000409 18 6 -0.000001729 -0.000001063 0.000000225 19 6 -0.000001685 -0.000000740 -0.000000118 20 6 -0.000001242 -0.000000412 -0.000000227 21 6 -0.000000184 0.000000044 -0.000000168 22 6 0.000000279 0.000000096 0.000000071 23 6 0.000001167 0.000000230 0.000000369 24 6 0.000000964 0.000000255 0.000000269 25 6 0.000001211 0.000000363 0.000000274 26 6 0.000001719 0.000000446 0.000000450 27 6 0.000001943 0.000000540 0.000000503 28 6 0.000001672 0.000000510 0.000000345 29 6 0.000001160 0.000000429 0.000000179 30 6 0.000000942 0.000000324 0.000000124 31 6 0.000001903 0.000000614 0.000000399 32 1 -0.000001846 -0.000000107 -0.000000914 33 1 -0.000000325 0.000000175 -0.000000378 34 1 -0.000000708 -0.000000753 0.000000452 35 1 -0.000002031 -0.000001329 0.000000356 36 1 -0.000000412 0.000000069 -0.000000294 37 1 0.000001563 0.000000277 0.000000558 38 1 0.000001939 0.000000453 0.000000577 39 1 0.000002344 0.000000604 0.000000633 40 1 0.000000944 0.000000422 0.000000057 41 1 0.000000540 0.000000271 -0.000000000 42 1 -0.000000777 0.000000354 -0.000000832 43 1 -0.000000221 0.000000504 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000008 Search for a local minimum. Step number 179 out of a maximum of 236 All quantities 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= -4.55D-12 DEPred=-1.31D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.07520445D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00001 -0.00001 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00001 -0.00001 0.05222 D81 0.06226 -0.00000 0.00000 -0.00001 -0.00001 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00001 -0.00001 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.468831D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171573 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129256 27 6 0 0.707200 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908253 0.477491 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315141 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182116 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271589 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054418 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422768 5.614061 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196106 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951451 6.592923 6.603457 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666482 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102628 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958493 10.299213 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262429 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358824 31 C 11.765626 12.573246 12.590054 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265071 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066419 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749521 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131284 12.154802 12.072745 10.946681 9.804968 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218761 3.846254 0.000000 35 H 13.277884 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497794 9.255611 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117238 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953255 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801924 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961929213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000013 -0.000007 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3142 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 0.000000096 0.000000185 2 9 -0.000001433 -0.000001337 0.000000747 3 9 -0.000001192 -0.000000095 -0.000000571 4 8 -0.000000059 -0.000000097 0.000000090 5 1 -0.000000110 -0.000000362 0.000000367 6 7 -0.000001101 0.000000016 -0.000000617 7 7 -0.000001358 0.000000060 -0.000000831 8 7 -0.000000853 0.000000181 -0.000000652 9 7 0.000000453 0.000000317 0.000000091 10 7 0.000002104 0.000000671 0.000000392 11 6 -0.000001448 -0.000000017 -0.000000798 12 6 -0.000000701 0.000000119 -0.000000538 13 6 -0.000000574 0.000000256 -0.000000645 14 6 -0.000000364 -0.000000071 -0.000000311 15 6 -0.000000954 -0.000000316 -0.000000085 16 6 -0.000000977 -0.000000769 0.000000294 17 6 -0.000001348 -0.000000939 0.000000404 18 6 -0.000001584 -0.000000774 0.000000368 19 6 -0.000001714 -0.000001437 -0.000000154 20 6 -0.000001398 -0.000000153 -0.000000344 21 6 -0.000000132 0.000000074 -0.000000244 22 6 0.000000291 0.000000007 0.000000112 23 6 0.000001171 0.000000225 0.000000501 24 6 0.000000939 0.000000173 0.000000304 25 6 0.000001204 0.000000368 0.000000296 26 6 0.000001727 0.000000445 0.000000460 27 6 0.000001968 0.000000453 0.000000486 28 6 0.000001680 0.000000500 0.000000317 29 6 0.000001164 0.000000475 0.000000101 30 6 0.000000932 0.000000332 0.000000116 31 6 0.000001865 0.000000663 0.000000521 32 1 -0.000001846 -0.000000107 -0.000000909 33 1 -0.000000326 0.000000172 -0.000000379 34 1 -0.000000701 -0.000000752 0.000000446 35 1 -0.000002004 -0.000001372 0.000000378 36 1 -0.000000415 0.000000134 -0.000000287 37 1 0.000001557 0.000000249 0.000000583 38 1 0.000001964 0.000000446 0.000000578 39 1 0.000002359 0.000000603 0.000000655 40 1 0.000000921 0.000000439 0.000000065 41 1 0.000000520 0.000000273 -0.000000007 42 1 -0.000000788 0.000000361 -0.000000817 43 1 -0.000000216 0.000000493 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000833 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 0.000000056 Search for a local minimum. Step number 180 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.93574530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 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0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07415 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76282 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 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-3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D77 -3.13038 0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08997 0.00000 0.00000 0.00006 0.00006 -3.08991 D80 0.05222 0.00000 0.00000 0.00006 0.00006 0.05228 D81 0.06224 0.00000 0.00000 0.00006 0.00006 0.06230 D82 -3.07875 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0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.238659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199647 5.353762 7.722899 2 9 0 -0.353499 7.414151 1.484343 3 9 0 2.963322 10.151451 4.811902 4 8 0 2.740242 5.924221 5.048012 5 1 0 1.794795 5.733471 4.986838 6 7 0 5.151499 6.093385 1.618936 7 7 0 4.904639 8.153359 2.518832 8 7 0 4.749083 7.200238 3.462778 9 7 0 1.888302 7.724066 8.746886 10 7 0 -0.113395 9.155260 15.937399 11 6 0 5.144349 7.439305 1.435004 12 6 0 4.894500 5.982168 2.908594 13 6 0 4.423710 7.547749 4.821994 14 6 0 2.926492 7.315734 5.137598 15 6 0 2.019884 8.094281 4.129276 16 6 0 1.196837 7.390939 3.244493 17 6 0 0.432073 8.102581 2.332711 18 6 0 0.409472 9.498770 2.319988 19 6 0 1.253648 10.187284 3.171562 20 6 0 2.052442 9.486108 4.033081 21 6 0 2.575571 7.839580 6.472953 22 6 0 2.212786 7.118833 7.595196 23 6 0 1.762067 5.501672 9.342431 24 6 0 1.641624 6.846402 9.726004 25 6 0 1.267528 7.319210 11.067519 26 6 0 1.062587 6.428585 12.129275 27 6 0 0.707273 6.896657 13.384018 28 6 0 0.552448 8.273061 13.593232 29 6 0 0.757121 9.172970 12.538515 30 6 0 1.111671 8.694491 11.288467 31 6 0 0.185259 8.759830 14.886368 32 1 0 5.327097 7.908238 0.477503 33 1 0 4.805990 5.068083 3.477532 34 1 0 1.175381 6.308225 3.204884 35 1 0 -0.315106 9.996513 1.675638 36 1 0 2.591958 8.917317 6.599776 37 1 0 1.604505 4.619036 9.947616 38 1 0 1.182241 5.359800 11.989233 39 1 0 0.550421 6.202922 14.202541 40 1 0 0.636895 10.238021 12.704081 41 1 0 1.271471 9.382202 10.465731 42 1 0 4.678251 8.595868 4.964111 43 1 0 5.011922 6.930201 5.505249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048641 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439293 4.573249 0.966435 0.000000 6 N 6.820472 5.662821 5.608124 4.195395 4.768623 7 N 6.499003 5.409678 3.608220 4.006298 4.649521 8 N 5.296955 5.476888 3.703882 2.859481 3.633453 9 N 2.600737 7.606988 4.746785 4.200824 4.255488 10 N 9.342354 14.559532 11.585995 11.711602 11.630332 11 C 7.249717 5.498127 4.849336 4.596634 5.171548 12 C 5.552896 5.623216 4.973425 3.036658 3.740203 13 C 4.263248 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854598 1.406777 1.951159 15 C 4.522929 3.618176 2.363896 2.464174 2.521805 16 C 5.021139 2.345679 3.632860 2.790348 2.478007 17 C 6.303526 1.345655 4.092858 4.176811 3.809735 18 C 7.041112 2.371933 3.627365 5.064781 4.817539 19 C 6.706155 3.622140 2.369595 4.889246 4.839887 20 C 5.541905 4.071563 1.370747 3.766987 3.880505 21 C 2.807664 5.800575 2.873011 2.392943 2.693296 22 C 1.769734 6.634422 4.184113 2.862421 2.982863 23 C 1.684113 8.359590 6.602208 4.424637 4.361879 24 C 2.559647 8.498696 6.067836 4.892953 4.870500 25 C 3.989777 9.719774 7.073193 6.352114 6.306129 26 C 4.675927 10.783841 8.427127 7.294737 7.213440 27 C 6.054418 11.958065 9.442702 8.635253 8.546832 28 C 6.759910 12.173071 9.297980 9.128213 9.058861 29 C 6.313271 11.248184 8.094770 8.402070 8.362699 30 C 5.005741 9.995342 6.891825 7.019254 6.996058 31 C 8.183786 13.480185 10.542728 10.552813 10.476170 32 H 8.294700 5.790252 5.422771 5.614062 6.127061 33 H 4.989767 6.008091 5.569255 2.732525 3.433372 34 H 4.729966 2.553587 4.533170 2.448135 1.972150 35 H 8.027981 2.589722 4.539630 6.106686 5.795623 36 H 3.756892 6.091213 2.203972 3.374698 3.657036 37 H 2.417309 9.125428 7.670043 5.196107 5.087975 38 H 4.385973 10.813490 8.811711 7.136280 7.039061 39 H 6.739939 12.807682 10.468862 9.416921 9.311178 40 H 7.149151 11.611962 8.228381 9.035947 9.010413 41 H 4.961146 9.336974 5.951462 6.592921 6.603436 42 H 4.926017 6.230870 2.320342 3.301608 4.063022 43 H 3.913058 6.722323 3.879941 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559968 14.361143 13.530780 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675912 12.112871 14 C 4.338868 3.387125 2.477943 3.777769 11.369278 15 C 4.484686 3.304366 2.948231 4.634296 12.046092 16 C 4.468270 3.854305 3.564053 5.555666 12.881747 17 C 5.178738 4.476725 4.552785 6.588287 13.656252 18 C 5.880046 4.696403 5.041968 6.829461 13.631775 19 C 5.862073 4.229969 4.607094 6.128169 12.880236 20 C 5.190647 3.493451 3.580827 5.035047 12.104260 21 C 5.765942 4.599792 3.767502 2.378330 9.926596 22 C 6.738194 5.838303 4.849362 1.340891 8.896658 23 C 8.455221 7.966725 6.810119 2.304266 7.769149 24 C 8.866274 8.018649 7.000679 1.337840 6.855097 25 C 10.289005 9.327617 8.364657 2.436105 5.384585 26 C 11.282676 10.492703 9.449543 3.714920 4.829028 27 C 12.602125 11.715351 10.717248 4.856174 3.506357 28 C 13.010996 11.899505 11.017659 5.056972 2.591668 29 C 12.166824 10.891995 10.109225 4.213708 3.508636 30 C 10.797491 9.570054 8.758138 2.829225 4.829665 31 C 14.415208 13.251275 12.399969 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005487 34 H 4.286129 4.216937 3.692363 5.764256 13.110435 35 H 6.717245 5.599458 6.054670 7.747359 14.287975 36 H 6.271731 4.752497 4.176399 2.555203 9.724544 37 H 9.171793 8.863924 7.655332 3.341183 7.707530 38 H 11.128172 10.552190 9.423906 4.074443 5.627807 39 H 13.398845 12.620320 11.574365 5.819620 3.488078 40 H 12.666495 11.238271 10.561245 4.852358 3.491369 41 H 10.204740 8.824011 8.117642 2.466642 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986903 43 H 3.977836 3.228980 2.076943 4.571152 11.834252 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342747 3.971169 3.595248 2.565387 1.398191 17 C 4.842661 4.974037 4.736828 3.835185 2.397678 18 C 5.238670 5.729610 5.116701 4.363480 2.799918 19 C 5.069969 5.568479 4.443013 3.861282 2.425900 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422082 22 C 6.829695 5.517955 3.572506 2.566697 3.605733 23 C 8.815989 7.171978 5.630730 4.725180 5.827956 24 C 9.020050 7.602972 5.681655 4.787967 5.746620 25 C 10.384100 9.028326 7.001450 6.157609 7.021823 26 C 11.491291 9.995188 8.120715 7.290043 8.227450 27 C 12.757784 11.318289 9.356499 8.550088 9.423773 28 C 13.023180 11.758533 9.614955 8.834609 9.578715 29 C 12.064051 10.956025 8.696545 7.932784 8.571664 30 C 10.720482 9.585863 7.355263 6.559554 7.241486 31 C 14.397068 13.166603 10.987503 10.229286 10.932695 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367531 4.164737 34 H 4.490493 3.745123 3.834463 2.795862 2.181211 35 H 6.033479 6.691423 6.192929 5.447907 3.884714 36 H 5.947613 5.248011 2.896816 2.194299 2.666088 37 H 9.641005 7.888601 6.541962 5.670635 6.789915 38 H 11.463612 9.829863 8.164775 7.335734 8.364087 39 H 13.625081 12.102602 10.237460 9.437015 10.354092 40 H 12.455604 11.497436 9.149034 8.428148 8.946259 41 H 10.016391 9.044164 6.719643 5.949655 6.509188 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797872 2.392623 1.382702 0.000000 20 C 2.396594 2.725987 2.373646 1.368186 0.000000 21 C 3.539087 4.669621 4.969106 4.261264 2.989598 22 C 4.476026 5.642025 6.061671 5.468443 4.279996 23 C 6.408873 7.594062 8.192741 7.764860 6.644489 24 C 6.519535 7.596168 7.962557 7.367002 6.288576 25 C 7.823674 8.809570 9.055719 8.400725 7.402355 26 C 8.937756 9.958537 10.299257 9.716220 8.710718 27 C 10.163363 11.120314 11.369804 10.743417 9.795650 28 C 10.406237 11.262454 11.340583 10.619186 9.752843 29 C 9.473533 10.266928 10.229628 9.434785 8.609200 30 C 8.149357 9.000988 9.031809 8.254255 7.358827 31 C 11.765645 12.573273 12.590084 11.849715 11.036652 32 H 4.998288 5.238400 5.487038 5.389341 5.084798 33 H 4.298367 5.445176 6.348249 6.238507 5.235418 34 H 1.083651 2.129062 3.398417 3.879992 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851468 4.839206 3.893139 2.683752 37 H 7.265087 8.455557 9.133488 8.777436 7.672728 38 H 8.977539 10.066479 10.546209 10.052910 9.004666 39 H 11.041198 12.021463 12.331972 11.749560 10.791353 40 H 9.894605 10.590910 10.412857 9.552584 8.817901 41 H 7.491127 8.275750 8.192055 7.338486 6.480718 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458494 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471146 5.547508 4.970241 3.755727 2.420902 30 C 5.105199 4.163581 3.795282 2.477414 1.401609 31 C 8.794658 7.743703 6.620963 5.693116 4.222594 32 H 6.597047 7.809202 9.853321 10.012241 11.356738 33 H 4.650646 5.280666 6.621971 7.226273 8.671574 34 H 3.871157 4.583462 6.218055 6.559879 7.927901 35 H 6.001883 7.050705 9.126771 8.863429 9.893438 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836130 3.486097 1.081722 2.238671 2.942563 38 H 6.206450 4.843943 2.713279 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952549 6.189788 5.916055 4.624014 3.405215 41 H 4.474666 3.774770 4.069520 2.667301 2.148976 42 H 2.696264 3.896506 6.103102 5.912475 7.107354 43 H 2.774748 3.498374 5.227448 5.401916 6.716447 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791494 2.428778 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495567 13.745698 13.962547 12.959638 11.630346 33 H 9.524530 10.875736 11.432055 10.739871 9.370674 34 H 8.925915 10.206868 10.590864 9.772326 8.428680 35 H 11.131337 12.154856 12.072778 10.946688 9.804970 36 H 6.253649 7.325370 7.313214 6.220981 4.921862 37 H 2.885789 4.219176 5.267755 5.307460 4.318576 38 H 1.084541 2.129073 3.384752 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145872 1.084148 42 H 8.313225 9.463129 9.570172 8.548678 7.261384 43 H 7.728297 8.978091 9.333040 8.520573 7.195157 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850746 4.163917 0.000000 34 H 11.976968 5.218754 3.846246 0.000000 35 H 13.277919 6.134401 7.332248 4.261879 0.000000 36 H 8.630447 6.780962 5.428346 4.509916 5.819176 37 H 6.599372 10.693904 7.232782 6.964333 10.051257 38 H 4.576852 12.497771 9.255577 8.835402 11.406638 39 H 2.671842 14.632204 11.594117 11.015903 13.117307 40 H 2.674210 13.300943 11.368325 10.294076 11.072090 41 H 4.594478 10.880504 8.940882 7.885332 8.953231 42 H 10.893349 4.585137 3.830339 4.538533 6.140804 43 H 10.707456 5.131678 2.760712 4.516368 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536995 0.000000 38 H 6.609801 2.212518 0.000000 39 H 8.326935 4.660920 2.451282 0.000000 40 H 6.544392 6.333037 4.960388 4.305216 0.000000 41 H 4.111620 4.802822 4.302178 4.958979 2.478976 42 H 2.670459 7.078024 8.488024 10.397777 8.884614 43 H 3.317053 6.056946 7.692506 9.801878 9.050177 41 42 43 41 H 0.000000 42 H 6.518612 0.000000 43 H 6.679047 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167035 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5958855820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000055 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2714 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1945. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2700 242. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000826 0.000000191 0.000000472 2 9 -0.000001479 -0.000001413 0.000000653 3 9 -0.000001182 -0.000000088 -0.000000531 4 8 -0.000000149 -0.000000089 -0.000000002 5 1 -0.000000042 -0.000000345 0.000000328 6 7 -0.000001024 0.000000002 -0.000000670 7 7 -0.000001301 0.000000085 -0.000000798 8 7 -0.000000834 0.000000133 -0.000000742 9 7 0.000000514 0.000000081 0.000000021 10 7 0.000002089 0.000000684 0.000000427 11 6 -0.000001543 -0.000000039 -0.000000789 12 6 -0.000000744 0.000000158 -0.000000455 13 6 -0.000000593 0.000000285 -0.000000550 14 6 -0.000000506 -0.000000073 -0.000000080 15 6 -0.000000788 -0.000000578 0.000000082 16 6 -0.000000923 -0.000000709 0.000000278 17 6 -0.000001386 -0.000001136 0.000000454 18 6 -0.000001869 -0.000001318 0.000000074 19 6 -0.000001609 -0.000000100 -0.000000034 20 6 -0.000001161 -0.000000649 -0.000000176 21 6 -0.000000236 0.000000051 -0.000000045 22 6 0.000000272 0.000000150 -0.000000016 23 6 0.000001146 0.000000235 0.000000239 24 6 0.000000997 0.000000329 0.000000226 25 6 0.000001219 0.000000346 0.000000265 26 6 0.000001723 0.000000452 0.000000441 27 6 0.000001919 0.000000662 0.000000528 28 6 0.000001669 0.000000512 0.000000342 29 6 0.000001139 0.000000373 0.000000292 30 6 0.000000936 0.000000324 0.000000149 31 6 0.000001958 0.000000553 0.000000236 32 1 -0.000001846 -0.000000106 -0.000000922 33 1 -0.000000326 0.000000182 -0.000000380 34 1 -0.000000720 -0.000000745 0.000000464 35 1 -0.000002078 -0.000001289 0.000000318 36 1 -0.000000410 -0.000000005 -0.000000299 37 1 0.000001573 0.000000303 0.000000534 38 1 0.000001917 0.000000461 0.000000575 39 1 0.000002336 0.000000607 0.000000608 40 1 0.000000964 0.000000388 0.000000046 41 1 0.000000554 0.000000271 0.000000007 42 1 -0.000000771 0.000000342 -0.000000850 43 1 -0.000000229 0.000000521 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000058 Search for a local minimum. Step number 181 out of a maximum of 236 All quantities 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= -1.36D-11 DEPred=-1.24D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.34084312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07415 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08195 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13609 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76282 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17861 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22989 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 -0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05733 D62 -3.13983 -0.00000 0.00000 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0.05222 D81 0.06230 -0.00000 0.00000 -0.00006 -0.00006 0.06224 D82 -3.07869 -0.00000 0.00000 -0.00006 -0.00006 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.347250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811899 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794822 5.733462 4.986840 6 7 0 5.151503 6.093399 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155267 15.937389 11 6 0 5.144340 7.439318 1.434992 12 6 0 4.894512 5.982182 2.908588 13 6 0 4.423719 7.547763 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019883 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102559 2.332731 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253623 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762084 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062516 6.428582 12.129255 27 6 0 0.707197 6.896655 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757185 9.172977 12.538525 30 6 0 1.111739 8.694497 11.288480 31 6 0 0.185245 8.759835 14.886359 32 1 0 5.327078 7.908251 0.477490 33 1 0 4.806014 5.068098 3.477528 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315143 9.996484 1.675664 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182112 5.359792 11.989201 39 1 0 0.550287 6.202917 14.202505 40 1 0 0.637011 10.238032 12.704103 41 1 0 1.271593 9.382210 10.465757 42 1 0 4.678251 8.595884 4.964100 43 1 0 5.011940 6.930222 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048628 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791795 4.439287 4.573248 0.966435 0.000000 6 N 6.820476 5.662830 5.608122 4.195393 4.768616 7 N 6.499007 5.409684 3.608218 4.006296 4.649515 8 N 5.296960 5.476894 3.703879 2.859479 3.633449 9 N 2.600736 7.606971 4.746783 4.200824 4.255489 10 N 9.342354 14.559498 11.585989 11.711603 11.630332 11 C 7.249720 5.498135 4.849335 4.596631 5.171541 12 C 5.552901 5.623224 4.973423 3.036656 3.740197 13 C 4.263254 5.829195 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021130 2.345679 3.632859 2.790347 2.478001 17 C 6.303515 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817534 19 C 6.706148 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982866 23 C 1.684113 8.359568 6.602206 4.424638 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073190 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442701 8.635254 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019256 6.996070 31 C 8.183786 13.480153 10.542722 10.552814 10.476171 32 H 8.294703 5.790261 5.422770 5.614059 6.127053 33 H 4.989772 6.008099 5.569252 2.732523 3.433367 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027968 2.589722 4.539631 6.106685 5.795618 36 H 3.756891 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670041 5.196107 5.087974 38 H 4.385973 10.813413 8.811716 7.136281 7.039041 39 H 6.739939 12.807609 10.468863 9.416921 9.311162 40 H 7.149151 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603458 42 H 4.926023 6.230872 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521210 12 C 1.319711 2.205922 1.346091 6.793903 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854309 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880054 4.696408 5.041973 6.829444 13.631743 19 C 5.862079 4.229974 4.607098 6.128157 12.880211 20 C 5.190649 3.493452 3.580828 5.035039 12.104245 21 C 5.765941 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455225 7.966730 6.810125 2.304266 7.769150 24 C 8.866278 8.018654 7.000685 1.337840 6.855097 25 C 10.289009 9.327622 8.364663 2.436104 5.384585 26 C 11.282692 10.492721 9.449564 3.714921 4.829027 27 C 12.602140 11.715367 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891987 10.109218 4.213706 3.508636 30 C 10.797483 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251279 12.399974 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717255 5.599465 6.054675 7.747340 14.287936 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171797 8.863929 7.655338 3.341183 7.707535 38 H 11.128199 10.552219 9.423940 4.074446 5.627806 39 H 13.398866 12.620343 11.574392 5.819621 3.488078 40 H 12.666481 11.238254 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571160 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595250 2.565386 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238677 5.729616 5.116702 4.363480 2.799918 19 C 5.069975 5.568484 4.443014 3.861283 2.425902 20 C 4.527617 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517957 3.572510 2.566697 3.605727 23 C 8.815993 7.171984 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491307 9.995207 8.120740 7.290045 8.227432 27 C 12.757798 11.318306 9.356521 8.550089 9.423755 28 C 13.023184 11.758538 9.614962 8.834607 9.578703 29 C 12.064044 10.956019 8.696537 7.932781 8.571661 30 C 10.720474 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834466 2.795863 2.181212 35 H 6.033488 6.691430 6.192931 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666086 37 H 9.641009 7.888606 6.541970 5.670634 6.789906 38 H 11.463638 9.829894 8.164814 7.335739 8.364063 39 H 13.625102 12.102627 10.237490 9.437018 10.354069 40 H 12.455588 11.497421 9.149014 8.428143 8.946260 41 H 10.016372 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476017 5.642014 6.061660 5.468435 4.279990 23 C 6.408858 7.594043 8.192722 7.764848 6.644481 24 C 6.519520 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400706 7.402344 26 C 8.937722 9.958491 10.299211 9.716188 8.710701 27 C 10.163330 11.120268 11.369757 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619164 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609193 30 C 8.149358 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849691 11.036638 32 H 4.998293 5.238407 5.487046 5.389347 5.084800 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941332 4.851464 4.839202 3.893137 2.683750 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977492 10.066417 10.546149 10.052870 9.004645 39 H 11.041154 12.021403 12.331913 11.749519 10.791331 40 H 9.894613 10.590921 10.412865 9.552585 8.817899 41 H 7.491145 8.275774 8.192076 7.338497 6.480722 42 H 4.065611 5.019725 5.101872 4.180160 2.924758 43 H 4.458496 5.693374 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650645 5.280668 6.621978 7.226279 8.671580 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959631 11.630338 33 H 9.524551 10.875754 11.432062 10.739866 9.370667 34 H 8.925880 10.206834 10.590846 9.772325 8.428682 35 H 11.131281 12.154800 12.072743 10.946680 9.804967 36 H 6.253651 7.325371 7.313211 6.220975 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570180 8.548668 7.261371 43 H 7.728336 8.978126 9.333053 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277882 6.134411 7.332254 4.261878 0.000000 36 H 8.630444 6.780962 5.428344 4.509914 5.819172 37 H 6.599376 10.693907 7.232788 6.964317 10.051234 38 H 4.576851 12.497795 9.255610 8.835354 11.406565 39 H 2.671842 14.632223 11.594143 11.015859 13.117235 40 H 2.674210 13.300928 11.368311 10.294086 11.072100 41 H 4.594478 10.880487 8.940863 7.885352 8.953256 42 H 10.893356 4.585138 3.830339 4.538536 6.140804 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660921 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670457 7.078033 8.488070 10.397813 8.884589 43 H 3.317051 6.056960 7.692567 9.801926 9.050152 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679010 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962196334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000057 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2180 1845. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2034 759. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 0.000000088 0.000000207 2 9 -0.000001446 -0.000001342 0.000000736 3 9 -0.000001212 -0.000000058 -0.000000585 4 8 -0.000000101 -0.000000136 0.000000148 5 1 -0.000000058 -0.000000361 0.000000382 6 7 -0.000001145 0.000000004 -0.000000587 7 7 -0.000001399 0.000000030 -0.000000832 8 7 -0.000000861 0.000000186 -0.000000602 9 7 0.000000439 0.000000163 0.000000062 10 7 0.000002104 0.000000677 0.000000407 11 6 -0.000001390 0.000000014 -0.000000827 12 6 -0.000000682 0.000000112 -0.000000546 13 6 -0.000000506 0.000000253 -0.000000648 14 6 -0.000000397 -0.000000027 -0.000000173 15 6 -0.000000952 -0.000000362 -0.000000114 16 6 -0.000000964 -0.000000709 0.000000321 17 6 -0.000001386 -0.000001092 0.000000400 18 6 -0.000001753 -0.000001086 0.000000205 19 6 -0.000001654 -0.000000671 -0.000000117 20 6 -0.000001269 -0.000000511 -0.000000208 21 6 -0.000000170 0.000000010 -0.000000130 22 6 0.000000365 0.000000138 0.000000046 23 6 0.000001234 0.000000234 0.000000474 24 6 0.000000935 0.000000280 0.000000181 25 6 0.000001204 0.000000334 0.000000295 26 6 0.000001716 0.000000429 0.000000508 27 6 0.000001972 0.000000480 0.000000476 28 6 0.000001661 0.000000548 0.000000384 29 6 0.000001166 0.000000426 0.000000116 30 6 0.000000919 0.000000395 0.000000152 31 6 0.000001891 0.000000613 0.000000403 32 1 -0.000001847 -0.000000101 -0.000000915 33 1 -0.000000320 0.000000180 -0.000000392 34 1 -0.000000695 -0.000000743 0.000000424 35 1 -0.000002009 -0.000001317 0.000000354 36 1 -0.000000407 0.000000048 -0.000000314 37 1 0.000001567 0.000000281 0.000000574 38 1 0.000001959 0.000000456 0.000000569 39 1 0.000002347 0.000000600 0.000000637 40 1 0.000000938 0.000000430 0.000000055 41 1 0.000000534 0.000000259 -0.000000004 42 1 -0.000000793 0.000000340 -0.000000820 43 1 -0.000000228 0.000000512 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 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 0.000000022 Search for a local minimum. Step number 182 out of a maximum of 236 All quantities 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= -7.28D-12 DEPred=-1.35D-11 R= 5.40D-01 Trust test= 5.40D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.82277993D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. 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 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05733 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00003 0.00003 0.06227 D82 -3.07875 0.00000 0.00000 0.00003 0.00003 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.956808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199659 5.353761 7.722901 2 9 0 -0.353508 7.414134 1.484357 3 9 0 2.963316 10.151451 4.811900 4 8 0 2.740255 5.924220 5.048014 5 1 0 1.794810 5.733466 4.986839 6 7 0 5.151501 6.093394 1.618931 7 7 0 4.904635 8.153367 2.518827 8 7 0 4.749086 7.200246 3.462773 9 7 0 1.888307 7.724066 8.746886 10 7 0 -0.113403 9.155264 15.937394 11 6 0 5.144345 7.439313 1.434998 12 6 0 4.894507 5.982176 2.908590 13 6 0 4.423715 7.547756 4.821991 14 6 0 2.926499 7.315734 5.137598 15 6 0 2.019884 8.094276 4.129280 16 6 0 1.196835 7.390930 3.244501 17 6 0 0.432065 8.102568 2.332722 18 6 0 0.409458 9.498758 2.319999 19 6 0 1.253635 10.187277 3.171569 20 6 0 2.052435 9.486103 4.033083 21 6 0 2.575578 7.839579 6.472954 22 6 0 2.212794 7.118832 7.595196 23 6 0 1.762074 5.501672 9.342431 24 6 0 1.641628 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067518 26 6 0 1.062549 6.428583 12.129264 27 6 0 0.707233 6.896656 13.384006 28 6 0 0.552443 8.273063 13.593228 29 6 0 0.757155 9.172974 12.538521 30 6 0 1.111707 8.694494 11.288474 31 6 0 0.185252 8.759833 14.886363 32 1 0 5.327088 7.908247 0.477496 33 1 0 4.806003 5.068091 3.477529 34 1 0 1.175383 6.308216 3.204893 35 1 0 -0.315125 9.996496 1.675651 36 1 0 2.591963 8.917316 6.599776 37 1 0 1.604516 4.619036 9.947616 38 1 0 1.182172 5.359796 11.989215 39 1 0 0.550349 6.202919 14.202522 40 1 0 0.636958 10.238027 12.704093 41 1 0 1.271536 9.382206 10.465745 42 1 0 4.678251 8.595876 4.964106 43 1 0 5.011932 6.930212 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820475 5.662826 5.608122 4.195395 4.768620 7 N 6.499006 5.409681 3.608219 4.006298 4.649518 8 N 5.296958 5.476891 3.703880 2.859480 3.633451 9 N 2.600736 7.606978 4.746783 4.200824 4.255489 10 N 9.342354 14.559514 11.585992 11.711602 11.630333 11 C 7.249719 5.498132 4.849335 4.596633 5.171545 12 C 5.552900 5.623220 4.973423 3.036658 3.740200 13 C 4.263252 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464173 2.521803 16 C 5.021133 2.345679 3.632859 2.790348 2.478004 17 C 6.303519 1.345655 4.092857 4.176811 3.809732 18 C 7.041105 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622142 2.369595 4.889248 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800573 2.873010 2.392943 2.693298 22 C 1.769733 6.634415 4.184112 2.862421 2.982865 23 C 1.684113 8.359577 6.602207 4.424636 4.361879 24 C 2.559647 8.498683 6.067835 4.892953 4.870500 25 C 3.989777 9.719760 7.073191 6.352114 6.306129 26 C 4.675927 10.783810 8.427127 7.294737 7.213434 27 C 6.054418 11.958035 9.442701 8.635253 8.546827 28 C 6.759910 12.173055 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362705 30 C 5.005741 9.995343 6.891820 7.019255 6.996065 31 C 8.183786 13.480168 10.542725 10.552813 10.476171 32 H 8.294702 5.790257 5.422770 5.614062 6.127057 33 H 4.989771 6.008095 5.569253 2.732525 3.433369 34 H 4.729960 2.553587 4.533170 2.448136 1.972146 35 H 8.027973 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374697 3.657038 37 H 2.417308 9.125414 7.670041 5.196106 5.087974 38 H 4.385973 10.813448 8.811713 7.136279 7.039050 39 H 6.739939 12.807642 10.468862 9.416920 9.311170 40 H 7.149151 11.611971 8.228374 9.035947 9.010422 41 H 4.961147 9.336991 5.951455 6.592922 6.603449 42 H 4.926021 6.230872 2.320341 3.301608 4.063022 43 H 3.913065 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530782 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429529 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634291 12.046085 16 C 4.468273 3.854308 3.564055 5.555660 12.881736 17 C 5.178742 4.476728 4.552787 6.588278 13.656237 18 C 5.880049 4.696405 5.041970 6.829452 13.631758 19 C 5.862075 4.229972 4.607096 6.128163 12.880223 20 C 5.190648 3.493451 3.580827 5.035042 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966728 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282685 10.492712 9.449554 3.714920 4.829027 27 C 12.602133 11.715359 10.717258 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166821 10.891990 10.109221 4.213708 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415210 13.251277 12.399972 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005491 34 H 4.286133 4.216940 3.692366 5.764250 13.110425 35 H 6.717249 5.599461 6.054672 7.747349 14.287956 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171796 8.863927 7.655335 3.341183 7.707532 38 H 11.128187 10.552205 9.423924 4.074445 5.627807 39 H 13.398856 12.620332 11.574379 5.819620 3.488078 40 H 12.666488 11.238262 10.561236 4.852357 3.491369 41 H 10.204731 8.823999 8.117630 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986907 43 H 3.977835 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971171 3.595249 2.565387 1.398191 17 C 4.842665 4.974040 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630734 4.725180 5.827951 24 C 9.020052 7.602975 5.681659 4.787967 5.746615 25 C 10.384102 9.028329 7.001454 6.157608 7.021817 26 C 11.491299 9.995199 8.120728 7.290043 8.227440 27 C 12.757792 11.318298 9.356510 8.550089 9.423763 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956022 8.696541 7.932783 8.571663 30 C 10.720478 9.585859 7.355257 6.559552 7.241485 31 C 14.397069 13.166606 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490497 3.745127 3.834465 2.795863 2.181212 35 H 6.033483 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888604 6.541966 5.670634 6.789909 38 H 11.463626 9.829880 8.164795 7.335736 8.364074 39 H 13.625092 12.102616 10.237476 9.437016 10.354079 40 H 12.455595 11.497429 9.149023 8.428146 8.946260 41 H 10.016381 9.044154 6.719628 5.949652 6.509192 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476020 5.642018 6.061665 5.468439 4.279993 23 C 6.408864 7.594051 8.192730 7.764853 6.644485 24 C 6.519526 7.596157 7.962546 7.366994 6.288571 25 C 7.823665 8.809558 9.055706 8.400715 7.402349 26 C 8.937738 9.958512 10.299232 9.716203 8.710709 27 C 10.163345 11.120289 11.369779 10.743399 9.795640 28 C 10.406227 11.262440 11.340568 10.619175 9.752836 29 C 9.473531 10.266926 10.229625 9.434781 8.609197 30 C 8.149357 9.000988 9.031808 8.254253 7.358825 31 C 11.765634 12.573258 12.590068 11.849703 11.036645 32 H 4.998291 5.238404 5.487041 5.389343 5.084799 33 H 4.298369 5.445178 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265078 8.455546 9.133477 8.777429 7.672723 38 H 8.977513 10.066445 10.546177 10.052889 9.004655 39 H 11.041174 12.021431 12.331940 11.749538 10.791341 40 H 9.894610 10.590916 10.412862 9.552586 8.817901 41 H 7.491137 8.275763 8.192066 7.338492 6.480720 42 H 4.065611 5.019724 5.101872 4.180161 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621976 7.226277 8.671578 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001880 7.050698 9.126758 8.863416 9.893423 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912479 7.107359 43 H 2.774748 3.498378 5.227457 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495574 13.745704 13.962548 12.959634 11.630342 33 H 9.524542 10.875746 11.432059 10.739869 9.370671 34 H 8.925896 10.206850 10.590854 9.772326 8.428681 35 H 11.131308 12.154826 12.072760 10.946685 9.804969 36 H 6.253650 7.325371 7.313212 6.220978 4.921859 37 H 2.885789 4.219176 5.267757 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313240 9.463143 9.570175 8.548672 7.261377 43 H 7.728318 8.978110 9.333047 8.520568 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850750 4.163917 0.000000 34 H 11.976959 5.218758 3.846250 0.000000 35 H 13.277900 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819175 37 H 6.599373 10.693906 7.232786 6.964324 10.051244 38 H 4.576851 12.497784 9.255595 8.835376 11.406599 39 H 2.671842 14.632214 11.594131 11.015879 13.117269 40 H 2.674210 13.300935 11.368318 10.294082 11.072097 41 H 4.594478 10.880495 8.940873 7.885343 8.953245 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544388 6.333040 4.960388 4.305216 0.000000 41 H 4.111614 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078029 8.488048 10.397795 8.884600 43 H 3.317052 6.056954 7.692539 9.801903 9.050164 41 42 43 41 H 0.000000 42 H 6.518593 0.000000 43 H 6.679027 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960901777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000027 0.000015 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2451 2226. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000809 0.000000127 0.000000331 2 9 -0.000001446 -0.000001368 0.000000711 3 9 -0.000001238 -0.000000130 -0.000000595 4 8 -0.000000103 -0.000000129 0.000000024 5 1 -0.000000086 -0.000000348 0.000000341 6 7 -0.000001063 0.000000006 -0.000000613 7 7 -0.000001318 0.000000103 -0.000000846 8 7 -0.000000850 0.000000151 -0.000000676 9 7 0.000000494 0.000000186 0.000000040 10 7 0.000002094 0.000000683 0.000000419 11 6 -0.000001510 -0.000000027 -0.000000777 12 6 -0.000000710 0.000000111 -0.000000546 13 6 -0.000000599 0.000000280 -0.000000609 14 6 -0.000000426 -0.000000038 -0.000000119 15 6 -0.000000839 -0.000000430 0.000000016 16 6 -0.000000961 -0.000000771 0.000000287 17 6 -0.000001414 -0.000001029 0.000000375 18 6 -0.000001723 -0.000001061 0.000000224 19 6 -0.000001683 -0.000000740 -0.000000107 20 6 -0.000001197 -0.000000367 -0.000000196 21 6 -0.000000190 0.000000043 -0.000000178 22 6 0.000000277 0.000000112 0.000000057 23 6 0.000001163 0.000000240 0.000000362 24 6 0.000000958 0.000000247 0.000000294 25 6 0.000001212 0.000000359 0.000000276 26 6 0.000001718 0.000000457 0.000000434 27 6 0.000001939 0.000000547 0.000000497 28 6 0.000001671 0.000000518 0.000000348 29 6 0.000001162 0.000000424 0.000000188 30 6 0.000000945 0.000000309 0.000000129 31 6 0.000001912 0.000000601 0.000000369 32 1 -0.000001848 -0.000000108 -0.000000910 33 1 -0.000000327 0.000000176 -0.000000375 34 1 -0.000000707 -0.000000767 0.000000457 35 1 -0.000002033 -0.000001329 0.000000356 36 1 -0.000000415 0.000000070 -0.000000294 37 1 0.000001562 0.000000278 0.000000554 38 1 0.000001935 0.000000456 0.000000579 39 1 0.000002341 0.000000604 0.000000633 40 1 0.000000947 0.000000419 0.000000059 41 1 0.000000542 0.000000273 0.000000001 42 1 -0.000000774 0.000000360 -0.000000835 43 1 -0.000000222 0.000000502 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 183 out of a maximum of 236 All quantities 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= -2.91D-11 DEPred=-2.96D-12 R= 9.84D+00 Trust test= 9.84D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.51503325D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 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0.00000 1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00003 -0.00003 -3.08997 D80 0.05225 -0.00000 0.00000 -0.00003 -0.00003 0.05222 D81 0.06227 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.370567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129255 27 6 0 0.707199 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908252 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182116 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271590 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820476 5.662830 5.608121 4.195393 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171542 12 C 5.552901 5.623224 4.973422 3.036657 3.740198 13 C 4.263254 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303515 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054419 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294703 5.790261 5.422769 5.614060 6.127054 33 H 4.989773 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670041 5.196107 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951451 6.592923 6.603458 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880053 4.696408 5.041972 6.829445 13.631744 19 C 5.862078 4.229973 4.607097 6.128158 12.880212 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765941 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866278 8.018654 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717254 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666481 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995207 8.120739 7.290045 8.227432 27 C 12.757798 11.318306 9.356520 8.550089 9.423755 28 C 13.023183 11.758538 9.614961 8.834607 9.578704 29 C 12.064044 10.956019 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641009 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102627 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149015 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261261 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958493 10.299213 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262429 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765626 12.573246 12.590054 11.849692 11.036639 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683750 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066419 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749520 10.791331 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621979 7.226280 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050693 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524551 10.875755 11.432062 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131283 12.154802 12.072744 10.946680 9.804968 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548668 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277883 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232789 6.964317 10.051235 38 H 4.576851 12.497794 9.255610 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117238 40 H 2.674210 13.300928 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940864 7.885351 8.953255 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488068 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962033049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000025 -0.000014 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2485 1737. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000739 0.000000107 0.000000264 2 9 -0.000001443 -0.000001351 0.000000733 3 9 -0.000001204 -0.000000077 -0.000000572 4 8 -0.000000106 -0.000000123 0.000000105 5 1 -0.000000060 -0.000000354 0.000000368 6 7 -0.000001114 0.000000014 -0.000000600 7 7 -0.000001366 0.000000065 -0.000000841 8 7 -0.000000863 0.000000169 -0.000000614 9 7 0.000000452 0.000000175 0.000000071 10 7 0.000002099 0.000000679 0.000000412 11 6 -0.000001432 -0.000000021 -0.000000814 12 6 -0.000000690 0.000000111 -0.000000559 13 6 -0.000000531 0.000000266 -0.000000624 14 6 -0.000000410 -0.000000071 -0.000000176 15 6 -0.000000920 -0.000000380 -0.000000065 16 6 -0.000000973 -0.000000737 0.000000285 17 6 -0.000001383 -0.000001078 0.000000403 18 6 -0.000001734 -0.000001066 0.000000222 19 6 -0.000001651 -0.000000722 -0.000000105 20 6 -0.000001275 -0.000000443 -0.000000231 21 6 -0.000000178 0.000000033 -0.000000125 22 6 0.000000334 0.000000118 0.000000037 23 6 0.000001200 0.000000238 0.000000428 24 6 0.000000951 0.000000265 0.000000211 25 6 0.000001209 0.000000337 0.000000291 26 6 0.000001721 0.000000440 0.000000478 27 6 0.000001961 0.000000501 0.000000485 28 6 0.000001667 0.000000532 0.000000356 29 6 0.000001160 0.000000434 0.000000143 30 6 0.000000923 0.000000367 0.000000149 31 6 0.000001901 0.000000610 0.000000390 32 1 -0.000001848 -0.000000103 -0.000000912 33 1 -0.000000324 0.000000183 -0.000000383 34 1 -0.000000698 -0.000000744 0.000000440 35 1 -0.000002026 -0.000001322 0.000000347 36 1 -0.000000409 0.000000057 -0.000000309 37 1 0.000001567 0.000000283 0.000000565 38 1 0.000001951 0.000000459 0.000000575 39 1 0.000002347 0.000000604 0.000000637 40 1 0.000000940 0.000000420 0.000000057 41 1 0.000000535 0.000000265 0.000000000 42 1 -0.000000789 0.000000346 -0.000000825 43 1 -0.000000228 0.000000510 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000011 Search for a local minimum. Step number 184 out of a maximum of 236 All quantities 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= 4.64D-11 DEPred=-2.37D-12 R=-1.96D+01 Trust test=-1.96D+01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.79984770D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 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0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00002 0.00002 0.06226 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.005108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353510 7.414130 1.484361 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749087 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538522 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908249 0.477494 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315131 9.996492 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182152 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636976 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465749 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011934 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006297 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630333 11 C 7.249720 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632859 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359573 6.602207 4.424637 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958027 9.442701 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128214 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480163 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087974 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228373 9.035948 9.010424 41 H 4.961147 9.336996 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041971 6.829450 13.631754 19 C 5.862076 4.229972 4.607096 6.128162 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715362 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717250 5.599462 6.054673 7.747346 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128191 10.552210 9.423929 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318301 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064046 10.956021 8.696540 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016377 9.044150 6.719624 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400713 7.402348 26 C 8.937733 9.958505 10.299226 9.716198 8.710706 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262436 11.340564 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590063 11.849700 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133474 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041168 12.021422 12.331932 11.749532 10.791338 40 H 9.894611 10.590918 10.412864 9.552586 8.817901 41 H 7.491140 8.275767 8.192070 7.338495 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621978 7.226279 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126755 8.863413 9.893418 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432061 10.739868 9.370670 34 H 8.925891 10.206845 10.590852 9.772326 8.428682 35 H 11.131299 12.154818 12.072755 10.946684 9.804969 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570177 8.548670 7.261375 43 H 7.728324 8.978115 9.333049 8.520566 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976956 5.218759 3.846251 0.000000 35 H 13.277895 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232788 6.964321 10.051241 38 H 4.576851 12.497787 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015873 13.117258 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679022 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961324839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3002 2919. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000793 0.000000122 0.000000323 2 9 -0.000001448 -0.000001365 0.000000711 3 9 -0.000001206 -0.000000098 -0.000000569 4 8 -0.000000098 -0.000000107 0.000000049 5 1 -0.000000086 -0.000000357 0.000000348 6 7 -0.000001073 0.000000008 -0.000000618 7 7 -0.000001332 0.000000081 -0.000000833 8 7 -0.000000848 0.000000154 -0.000000674 9 7 0.000000484 0.000000190 0.000000051 10 7 0.000002096 0.000000679 0.000000410 11 6 -0.000001492 -0.000000021 -0.000000787 12 6 -0.000000711 0.000000125 -0.000000527 13 6 -0.000000586 0.000000271 -0.000000615 14 6 -0.000000419 -0.000000041 -0.000000175 15 6 -0.000000874 -0.000000448 -0.000000011 16 6 -0.000000952 -0.000000741 0.000000298 17 6 -0.000001387 -0.000001034 0.000000404 18 6 -0.000001725 -0.000001061 0.000000225 19 6 -0.000001687 -0.000000744 -0.000000120 20 6 -0.000001242 -0.000000411 -0.000000223 21 6 -0.000000183 0.000000040 -0.000000170 22 6 0.000000281 0.000000100 0.000000073 23 6 0.000001173 0.000000233 0.000000373 24 6 0.000000961 0.000000252 0.000000262 25 6 0.000001211 0.000000360 0.000000276 26 6 0.000001718 0.000000448 0.000000454 27 6 0.000001941 0.000000553 0.000000504 28 6 0.000001671 0.000000513 0.000000349 29 6 0.000001159 0.000000420 0.000000190 30 6 0.000000940 0.000000328 0.000000131 31 6 0.000001911 0.000000603 0.000000371 32 1 -0.000001847 -0.000000106 -0.000000914 33 1 -0.000000326 0.000000175 -0.000000377 34 1 -0.000000706 -0.000000754 0.000000453 35 1 -0.000002031 -0.000001330 0.000000356 36 1 -0.000000413 0.000000073 -0.000000295 37 1 0.000001563 0.000000279 0.000000557 38 1 0.000001939 0.000000453 0.000000576 39 1 0.000002344 0.000000605 0.000000630 40 1 0.000000945 0.000000420 0.000000057 41 1 0.000000540 0.000000271 -0.000000001 42 1 -0.000000777 0.000000355 -0.000000831 43 1 -0.000000221 0.000000503 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000008 Search for a local minimum. Step number 185 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -3.37D-11 DEPred=-1.01D-12 R= 3.35D+01 Trust test= 3.35D+01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.18559145D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.170647D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353515 7.414123 1.484369 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794820 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904631 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113411 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547761 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409447 9.498749 2.320007 19 6 0 1.253625 10.187271 3.171573 20 6 0 2.052431 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762081 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062520 6.428582 12.129256 27 6 0 0.707201 6.896656 13.383998 28 6 0 0.552440 8.273065 13.593225 29 6 0 0.757182 9.172976 12.538525 30 6 0 1.111735 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886360 32 1 0 5.327079 7.908252 0.477491 33 1 0 4.806013 5.068097 3.477527 34 1 0 1.175385 6.308210 3.204899 35 1 0 -0.315141 9.996485 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182118 5.359793 11.989202 39 1 0 0.550294 6.202918 14.202507 40 1 0 0.637005 10.238032 12.704102 41 1 0 1.271587 9.382210 10.465755 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011939 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559500 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263254 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498674 6.067835 4.892954 4.870500 25 C 3.989777 9.719749 7.073191 6.352115 6.306129 26 C 4.675928 10.783787 8.427128 7.294738 7.213429 27 C 6.054418 11.958012 9.442702 8.635253 8.546823 28 C 6.759911 12.173042 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670042 5.196106 5.087973 38 H 4.385973 10.813416 8.811716 7.136280 7.039042 39 H 6.739939 12.807612 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337003 5.951451 6.592923 6.603457 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555655 12.881728 17 C 5.178745 4.476731 4.552790 6.588272 13.656225 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866278 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492720 9.449563 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891987 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764246 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287939 36 H 6.271730 4.752496 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574390 5.819621 3.488078 40 H 12.666482 11.238254 10.561229 4.852355 3.491369 41 H 10.204724 8.823990 8.117621 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974043 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021813 26 C 11.491306 9.995207 8.120738 7.290045 8.227433 27 C 12.757798 11.318306 9.356519 8.550089 9.423756 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829893 8.164812 7.335739 8.364064 39 H 13.625101 12.102627 10.237489 9.437018 10.354070 40 H 12.455588 11.497423 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719617 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468436 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823658 8.809548 9.055696 8.400708 7.402345 26 C 8.937724 9.958493 10.299214 9.716190 8.710702 27 C 10.163331 11.120270 11.369760 10.743386 9.795633 28 C 10.406219 11.262429 11.340556 10.619166 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358824 31 C 11.765626 12.573247 12.590055 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084799 33 H 4.298371 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066420 10.546152 10.052873 9.004647 39 H 11.041156 12.021406 12.331916 11.749521 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275772 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226280 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050693 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524551 10.875755 11.432063 10.739867 9.370668 34 H 8.925882 10.206836 10.590847 9.772325 8.428682 35 H 11.131285 12.154803 12.072745 10.946681 9.804968 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463153 9.570179 8.548668 7.261372 43 H 7.728334 8.978124 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218760 3.846253 0.000000 35 H 13.277884 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497794 9.255610 8.835356 11.406568 39 H 2.671842 14.632222 11.594143 11.015861 13.117239 40 H 2.674210 13.300928 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953255 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397810 8.884590 43 H 3.317051 6.056960 7.692564 9.801924 9.050153 41 42 43 41 H 0.000000 42 H 6.518579 0.000000 43 H 6.679012 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961916753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3465 1167. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2700 242. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 0.000000114 0.000000249 2 9 -0.000001445 -0.000001353 0.000000728 3 9 -0.000001231 -0.000000109 -0.000000595 4 8 -0.000000106 -0.000000130 0.000000084 5 1 -0.000000059 -0.000000344 0.000000366 6 7 -0.000001104 0.000000015 -0.000000601 7 7 -0.000001356 0.000000083 -0.000000845 8 7 -0.000000860 0.000000162 -0.000000627 9 7 0.000000459 0.000000206 0.000000072 10 7 0.000002091 0.000000689 0.000000438 11 6 -0.000001447 -0.000000027 -0.000000807 12 6 -0.000000696 0.000000105 -0.000000558 13 6 -0.000000541 0.000000273 -0.000000619 14 6 -0.000000415 -0.000000103 -0.000000173 15 6 -0.000000903 -0.000000330 -0.000000052 16 6 -0.000000984 -0.000000763 0.000000274 17 6 -0.000001389 -0.000001065 0.000000394 18 6 -0.000001704 -0.000000995 0.000000245 19 6 -0.000001636 -0.000000880 -0.000000078 20 6 -0.000001275 -0.000000339 -0.000000246 21 6 -0.000000174 0.000000057 -0.000000141 22 6 0.000000326 0.000000099 0.000000023 23 6 0.000001186 0.000000242 0.000000441 24 6 0.000000947 0.000000238 0.000000254 25 6 0.000001209 0.000000339 0.000000289 26 6 0.000001721 0.000000442 0.000000478 27 6 0.000001955 0.000000545 0.000000494 28 6 0.000001659 0.000000549 0.000000382 29 6 0.000001151 0.000000410 0.000000183 30 6 0.000000921 0.000000365 0.000000158 31 6 0.000001929 0.000000574 0.000000296 32 1 -0.000001848 -0.000000104 -0.000000910 33 1 -0.000000325 0.000000183 -0.000000382 34 1 -0.000000700 -0.000000754 0.000000444 35 1 -0.000002031 -0.000001330 0.000000347 36 1 -0.000000411 0.000000066 -0.000000303 37 1 0.000001564 0.000000273 0.000000568 38 1 0.000001953 0.000000456 0.000000574 39 1 0.000002352 0.000000603 0.000000630 40 1 0.000000940 0.000000412 0.000000049 41 1 0.000000533 0.000000269 -0.000000007 42 1 -0.000000788 0.000000353 -0.000000827 43 1 -0.000000228 0.000000507 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000829 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 0.000000016 Search for a local minimum. Step number 186 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.31787413D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00002 0.00002 -3.08994 D80 0.05222 0.00000 0.00000 0.00002 0.00002 0.05225 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06227 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.927523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199660 5.353762 7.722901 2 9 0 -0.353508 7.414134 1.484357 3 9 0 2.963316 10.151451 4.811900 4 8 0 2.740256 5.924220 5.048014 5 1 0 1.794810 5.733466 4.986839 6 7 0 5.151501 6.093394 1.618931 7 7 0 4.904634 8.153367 2.518826 8 7 0 4.749086 7.200246 3.462773 9 7 0 1.888308 7.724066 8.746886 10 7 0 -0.113404 9.155264 15.937394 11 6 0 5.144344 7.439313 1.434998 12 6 0 4.894507 5.982176 2.908590 13 6 0 4.423715 7.547756 4.821991 14 6 0 2.926499 7.315734 5.137598 15 6 0 2.019884 8.094276 4.129280 16 6 0 1.196835 7.390930 3.244501 17 6 0 0.432064 8.102568 2.332722 18 6 0 0.409458 9.498757 2.319998 19 6 0 1.253635 10.187277 3.171568 20 6 0 2.052435 9.486103 4.033083 21 6 0 2.575578 7.839580 6.472954 22 6 0 2.212794 7.118833 7.595196 23 6 0 1.762075 5.501672 9.342431 24 6 0 1.641628 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067518 26 6 0 1.062548 6.428583 12.129264 27 6 0 0.707231 6.896656 13.384006 28 6 0 0.552443 8.273063 13.593228 29 6 0 0.757157 9.172974 12.538521 30 6 0 1.111709 8.694494 11.288475 31 6 0 0.185252 8.759833 14.886363 32 1 0 5.327087 7.908247 0.477496 33 1 0 4.806003 5.068092 3.477529 34 1 0 1.175384 6.308216 3.204893 35 1 0 -0.315125 9.996496 1.675651 36 1 0 2.591962 8.917317 6.599776 37 1 0 1.604517 4.619035 9.947617 38 1 0 1.182169 5.359796 11.989215 39 1 0 0.550346 6.202919 14.202521 40 1 0 0.636960 10.238027 12.704094 41 1 0 1.271539 9.382207 10.465746 42 1 0 4.678251 8.595877 4.964105 43 1 0 5.011932 6.930213 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439290 4.573249 0.966435 0.000000 6 N 6.820475 5.662825 5.608122 4.195394 4.768620 7 N 6.499005 5.409681 3.608218 4.006298 4.649518 8 N 5.296958 5.476891 3.703880 2.859480 3.633451 9 N 2.600736 7.606978 4.746784 4.200824 4.255489 10 N 9.342354 14.559514 11.585992 11.711602 11.630332 11 C 7.249719 5.498132 4.849334 4.596633 5.171545 12 C 5.552899 5.623220 4.973423 3.036657 3.740200 13 C 4.263251 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464174 2.521803 16 C 5.021133 2.345679 3.632860 2.790348 2.478004 17 C 6.303519 1.345655 4.092857 4.176811 3.809732 18 C 7.041106 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622141 2.369595 4.889247 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800573 2.873011 2.392943 2.693297 22 C 1.769733 6.634415 4.184113 2.862421 2.982864 23 C 1.684113 8.359577 6.602207 4.424637 4.361878 24 C 2.559647 8.498683 6.067835 4.892953 4.870500 25 C 3.989777 9.719760 7.073192 6.352114 6.306129 26 C 4.675927 10.783810 8.427128 7.294737 7.213433 27 C 6.054418 11.958035 9.442702 8.635253 8.546827 28 C 6.759910 12.173055 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094766 8.402070 8.362705 30 C 5.005741 9.995344 6.891821 7.019255 6.996065 31 C 8.183786 13.480168 10.542725 10.552813 10.476170 32 H 8.294702 5.790257 5.422770 5.614062 6.127057 33 H 4.989771 6.008095 5.569253 2.732524 3.433369 34 H 4.729960 2.553587 4.533170 2.448136 1.972146 35 H 8.027974 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374698 3.657037 37 H 2.417308 9.125415 7.670042 5.196106 5.087974 38 H 4.385973 10.813447 8.811713 7.136279 7.039050 39 H 6.739939 12.807641 10.468863 9.416920 9.311169 40 H 7.149151 11.611972 8.228375 9.035947 9.010422 41 H 4.961147 9.336993 5.951456 6.592922 6.603449 42 H 4.926020 6.230872 2.320340 3.301608 4.063022 43 H 3.913064 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530782 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429530 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634291 12.046085 16 C 4.468273 3.854308 3.564055 5.555660 12.881736 17 C 5.178741 4.476728 4.552787 6.588278 13.656237 18 C 5.880049 4.696405 5.041970 6.829452 13.631759 19 C 5.862075 4.229971 4.607096 6.128164 12.880224 20 C 5.190647 3.493451 3.580827 5.035043 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966728 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282685 10.492712 9.449555 3.714920 4.829027 27 C 12.602133 11.715359 10.717258 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166821 10.891990 10.109221 4.213707 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415210 13.251277 12.399972 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582801 14.005490 34 H 4.286133 4.216940 3.692366 5.764250 13.110425 35 H 6.717249 5.599461 6.054672 7.747349 14.287956 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171796 8.863927 7.655335 3.341183 7.707532 38 H 11.128187 10.552206 9.423925 4.074445 5.627806 39 H 13.398857 12.620332 11.574379 5.819620 3.488078 40 H 12.666487 11.238261 10.561236 4.852356 3.491369 41 H 10.204731 8.823999 8.117630 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986907 43 H 3.977836 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342749 3.971171 3.595250 2.565387 1.398191 17 C 4.842664 4.974040 4.736829 3.835185 2.397678 18 C 5.238672 5.729612 5.116701 4.363480 2.799918 19 C 5.069970 5.568481 4.443013 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630734 4.725180 5.827951 24 C 9.020052 7.602975 5.681659 4.787967 5.746615 25 C 10.384102 9.028329 7.001454 6.157608 7.021817 26 C 11.491300 9.995199 8.120729 7.290043 8.227440 27 C 12.757792 11.318299 9.356511 8.550089 9.423763 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956022 8.696541 7.932783 8.571663 30 C 10.720477 9.585859 7.355257 6.559552 7.241486 31 C 14.397069 13.166605 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490497 3.745127 3.834465 2.795863 2.181212 35 H 6.033482 6.691425 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888604 6.541966 5.670634 6.789910 38 H 11.463626 9.829880 8.164796 7.335736 8.364074 39 H 13.625092 12.102616 10.237476 9.437016 10.354079 40 H 12.455595 11.497428 9.149023 8.428146 8.946261 41 H 10.016380 9.044153 6.719627 5.949652 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476021 5.642019 6.061665 5.468439 4.279993 23 C 6.408865 7.594051 8.192730 7.764854 6.644485 24 C 6.519526 7.596157 7.962547 7.366994 6.288571 25 C 7.823665 8.809558 9.055706 8.400715 7.402350 26 C 8.937737 9.958512 10.299232 9.716203 8.710709 27 C 10.163345 11.120289 11.369779 10.743399 9.795641 28 C 10.406227 11.262440 11.340568 10.619175 9.752837 29 C 9.473532 10.266927 10.229626 9.434782 8.609197 30 C 8.149358 9.000989 9.031809 8.254254 7.358826 31 C 11.765634 12.573258 12.590068 11.849703 11.036645 32 H 4.998291 5.238403 5.487041 5.389343 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265078 8.455546 9.133478 8.777429 7.672724 38 H 8.977513 10.066445 10.546176 10.052889 9.004655 39 H 11.041174 12.021430 12.331940 11.749538 10.791341 40 H 9.894610 10.590917 10.412863 9.552587 8.817901 41 H 7.491137 8.275764 8.192068 7.338494 6.480721 42 H 4.065611 5.019724 5.101872 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693115 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621976 7.226277 8.671578 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001880 7.050698 9.126759 8.863416 9.893423 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206453 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912480 7.107359 43 H 2.774748 3.498378 5.227457 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495575 13.745704 13.962548 12.959634 11.630342 33 H 9.524542 10.875746 11.432059 10.739869 9.370671 34 H 8.925896 10.206849 10.590854 9.772326 8.428681 35 H 11.131307 12.154826 12.072761 10.946686 9.804970 36 H 6.253650 7.325371 7.313213 6.220978 4.921859 37 H 2.885789 4.219177 5.267757 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313240 9.463143 9.570176 8.548672 7.261377 43 H 7.728318 8.978110 9.333047 8.520568 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850750 4.163917 0.000000 34 H 11.976958 5.218758 3.846249 0.000000 35 H 13.277900 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819175 37 H 6.599374 10.693906 7.232786 6.964324 10.051245 38 H 4.576851 12.497784 9.255596 8.835375 11.406598 39 H 2.671842 14.632214 11.594132 11.015878 13.117269 40 H 2.674210 13.300934 11.368317 10.294082 11.072098 41 H 4.594478 10.880494 8.940872 7.885344 8.953247 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544387 6.333040 4.960388 4.305216 0.000000 41 H 4.111613 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078029 8.488049 10.397796 8.884599 43 H 3.317052 6.056954 7.692540 9.801904 9.050163 41 42 43 41 H 0.000000 42 H 6.518593 0.000000 43 H 6.679026 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960947516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000022 0.000013 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2158 1859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2451 2226. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 0.000000133 0.000000364 2 9 -0.000001452 -0.000001372 0.000000702 3 9 -0.000001167 -0.000000069 -0.000000535 4 8 -0.000000097 -0.000000079 0.000000050 5 1 -0.000000094 -0.000000369 0.000000342 6 7 -0.000001063 0.000000004 -0.000000643 7 7 -0.000001329 0.000000058 -0.000000814 8 7 -0.000000842 0.000000157 -0.000000695 9 7 0.000000489 0.000000173 0.000000038 10 7 0.000002102 0.000000671 0.000000390 11 6 -0.000001499 -0.000000016 -0.000000790 12 6 -0.000000720 0.000000148 -0.000000495 13 6 -0.000000595 0.000000264 -0.000000606 14 6 -0.000000427 -0.000000007 -0.000000190 15 6 -0.000000876 -0.000000529 -0.000000001 16 6 -0.000000927 -0.000000708 0.000000312 17 6 -0.000001368 -0.000001029 0.000000428 18 6 -0.000001755 -0.000001126 0.000000201 19 6 -0.000001707 -0.000000597 -0.000000146 20 6 -0.000001251 -0.000000509 -0.000000224 21 6 -0.000000191 0.000000028 -0.000000155 22 6 0.000000271 0.000000102 0.000000086 23 6 0.000001170 0.000000221 0.000000333 24 6 0.000000973 0.000000273 0.000000240 25 6 0.000001212 0.000000367 0.000000270 26 6 0.000001718 0.000000438 0.000000457 27 6 0.000001939 0.000000547 0.000000508 28 6 0.000001674 0.000000494 0.000000338 29 6 0.000001161 0.000000430 0.000000181 30 6 0.000000944 0.000000330 0.000000114 31 6 0.000001896 0.000000627 0.000000428 32 1 -0.000001845 -0.000000107 -0.000000918 33 1 -0.000000325 0.000000173 -0.000000378 34 1 -0.000000710 -0.000000743 0.000000454 35 1 -0.000002031 -0.000001325 0.000000357 36 1 -0.000000411 0.000000061 -0.000000296 37 1 0.000001565 0.000000285 0.000000553 38 1 0.000001935 0.000000452 0.000000575 39 1 0.000002341 0.000000604 0.000000629 40 1 0.000000948 0.000000425 0.000000058 41 1 0.000000543 0.000000268 0.000000003 42 1 -0.000000775 0.000000347 -0.000000834 43 1 -0.000000219 0.000000506 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 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 0.000000018 Search for a local minimum. Step number 187 out of a maximum of 236 All quantities 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= -1.23D-11 DEPred=-1.93D-12 R= 6.37D+00 Trust test= 6.37D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.19590845D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00003 -0.00003 -3.08997 D80 0.05225 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06227 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.285532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434992 12 6 0 4.894513 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102559 2.332731 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062517 6.428582 12.129255 27 6 0 0.707198 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757184 9.172977 12.538525 30 6 0 1.111737 8.694497 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327078 7.908253 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182114 5.359792 11.989201 39 1 0 0.550289 6.202918 14.202506 40 1 0 0.637009 10.238032 12.704102 41 1 0 1.271591 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195393 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606970 4.746783 4.200824 4.255489 10 N 9.342354 14.559498 11.585990 11.711602 11.630332 11 C 7.249720 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073190 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442701 8.635253 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480153 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670041 5.196107 5.087973 38 H 4.385973 10.813414 8.811716 7.136280 7.039042 39 H 6.739939 12.807610 10.468863 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337004 5.951450 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880053 4.696408 5.041973 6.829444 13.631743 19 C 5.862078 4.229973 4.607098 6.128158 12.880211 20 C 5.190648 3.493451 3.580828 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747340 14.287937 36 H 6.271730 4.752496 4.176397 2.555202 9.724541 37 H 9.171798 8.863929 7.655339 3.341183 7.707534 38 H 11.128200 10.552219 9.423940 4.074446 5.627806 39 H 13.398867 12.620343 11.574391 5.819621 3.488078 40 H 12.666481 11.238254 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001458 6.157608 7.021812 26 C 11.491307 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023184 11.758539 9.614962 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463638 9.829895 8.164813 7.335739 8.364064 39 H 13.625102 12.102628 10.237490 9.437018 10.354069 40 H 12.455588 11.497422 9.149014 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476017 5.642013 6.061660 5.468435 4.279990 23 C 6.408858 7.594042 8.192722 7.764848 6.644481 24 C 6.519519 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400707 7.402344 26 C 8.937722 9.958492 10.299212 9.716189 8.710701 27 C 10.163330 11.120268 11.369758 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619165 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849692 11.036638 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265071 8.455537 9.133469 8.777423 7.672720 38 H 8.977493 10.066418 10.546150 10.052871 9.004646 39 H 11.041155 12.021404 12.331914 11.749519 10.791331 40 H 9.894613 10.590920 10.412864 9.552585 8.817899 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218039 6.559864 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131282 12.154800 12.072743 10.946680 9.804967 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978126 9.333054 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277882 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051234 38 H 4.576851 12.497795 9.255611 8.835355 11.406566 39 H 2.671842 14.632223 11.594144 11.015860 13.117236 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880486 8.940864 7.885351 8.953255 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478975 42 H 2.670457 7.078033 8.488068 10.397812 8.884589 43 H 3.317051 6.056960 7.692566 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962017636 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000024 -0.000014 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2822 1305. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3222 1010. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 0.000000116 0.000000253 2 9 -0.000001451 -0.000001360 0.000000721 3 9 -0.000001222 -0.000000090 -0.000000586 4 8 -0.000000113 -0.000000140 0.000000093 5 1 -0.000000051 -0.000000346 0.000000368 6 7 -0.000001111 0.000000004 -0.000000600 7 7 -0.000001367 0.000000068 -0.000000834 8 7 -0.000000860 0.000000172 -0.000000634 9 7 0.000000457 0.000000169 0.000000072 10 7 0.000002097 0.000000683 0.000000422 11 6 -0.000001436 -0.000000010 -0.000000807 12 6 -0.000000696 0.000000108 -0.000000545 13 6 -0.000000531 0.000000269 -0.000000626 14 6 -0.000000420 -0.000000082 -0.000000150 15 6 -0.000000894 -0.000000351 -0.000000053 16 6 -0.000000977 -0.000000755 0.000000286 17 6 -0.000001400 -0.000001087 0.000000393 18 6 -0.000001739 -0.000001057 0.000000206 19 6 -0.000001629 -0.000000720 -0.000000074 20 6 -0.000001258 -0.000000425 -0.000000224 21 6 -0.000000179 0.000000040 -0.000000122 22 6 0.000000340 0.000000123 0.000000015 23 6 0.000001202 0.000000248 0.000000438 24 6 0.000000944 0.000000262 0.000000225 25 6 0.000001207 0.000000332 0.000000295 26 6 0.000001722 0.000000449 0.000000469 27 6 0.000001961 0.000000511 0.000000480 28 6 0.000001667 0.000000540 0.000000356 29 6 0.000001160 0.000000424 0.000000152 30 6 0.000000922 0.000000358 0.000000155 31 6 0.000001907 0.000000601 0.000000367 32 1 -0.000001848 -0.000000103 -0.000000913 33 1 -0.000000324 0.000000182 -0.000000387 34 1 -0.000000700 -0.000000753 0.000000439 35 1 -0.000002030 -0.000001320 0.000000344 36 1 -0.000000411 0.000000052 -0.000000305 37 1 0.000001566 0.000000283 0.000000565 38 1 0.000001951 0.000000460 0.000000574 39 1 0.000002347 0.000000602 0.000000638 40 1 0.000000940 0.000000418 0.000000056 41 1 0.000000534 0.000000266 -0.000000001 42 1 -0.000000789 0.000000348 -0.000000826 43 1 -0.000000230 0.000000511 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000012 Search for a local minimum. Step number 188 out of a maximum of 236 All quantities 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= 1.55D-11 DEPred=-2.29D-12 R=-6.76D+00 Trust test=-6.76D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.94659731D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00002 0.00002 -3.08995 D80 0.05222 0.00000 0.00000 0.00002 0.00002 0.05224 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06226 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.060136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353510 7.414130 1.484361 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733465 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439315 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538522 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908249 0.477495 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315131 9.996492 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182151 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636976 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465749 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011934 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006298 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630332 11 C 7.249719 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632860 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424637 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958027 9.442701 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087974 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228373 9.035948 9.010424 41 H 4.961147 9.336996 5.951454 6.592922 6.603452 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041971 6.829450 13.631754 19 C 5.862075 4.229972 4.607096 6.128162 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966728 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715362 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717250 5.599461 6.054673 7.747347 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128191 10.552210 9.423929 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384102 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318301 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064046 10.956021 8.696540 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691426 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016377 9.044150 6.719624 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400713 7.402348 26 C 8.937733 9.958506 10.299226 9.716199 8.710706 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262437 11.340564 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590064 11.849700 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133475 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041168 12.021422 12.331932 11.749532 10.791338 40 H 9.894611 10.590918 10.412864 9.552587 8.817901 41 H 7.491140 8.275767 8.192070 7.338495 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126755 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432060 10.739868 9.370670 34 H 8.925891 10.206845 10.590852 9.772326 8.428682 35 H 11.131300 12.154818 12.072756 10.946684 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463147 9.570177 8.548670 7.261375 43 H 7.728324 8.978115 9.333049 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976956 5.218759 3.846250 0.000000 35 H 13.277895 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232787 6.964321 10.051241 38 H 4.576851 12.497787 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015872 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679021 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961398600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2451 2226. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000786 0.000000117 0.000000363 2 9 -0.000001446 -0.000001366 0.000000711 3 9 -0.000001184 -0.000000074 -0.000000550 4 8 -0.000000099 -0.000000103 0.000000053 5 1 -0.000000087 -0.000000361 0.000000345 6 7 -0.000001072 0.000000016 -0.000000620 7 7 -0.000001330 0.000000078 -0.000000833 8 7 -0.000000850 0.000000154 -0.000000664 9 7 0.000000479 0.000000137 0.000000061 10 7 0.000002106 0.000000666 0.000000377 11 6 -0.000001492 -0.000000031 -0.000000796 12 6 -0.000000708 0.000000128 -0.000000532 13 6 -0.000000586 0.000000267 -0.000000606 14 6 -0.000000428 -0.000000018 -0.000000163 15 6 -0.000000866 -0.000000519 0.000000003 16 6 -0.000000947 -0.000000714 0.000000295 17 6 -0.000001384 -0.000001059 0.000000414 18 6 -0.000001774 -0.000001167 0.000000184 19 6 -0.000001695 -0.000000509 -0.000000135 20 6 -0.000001217 -0.000000521 -0.000000197 21 6 -0.000000195 0.000000023 -0.000000145 22 6 0.000000280 0.000000128 0.000000082 23 6 0.000001174 0.000000243 0.000000343 24 6 0.000000972 0.000000289 0.000000224 25 6 0.000001213 0.000000354 0.000000274 26 6 0.000001724 0.000000457 0.000000421 27 6 0.000001950 0.000000465 0.000000483 28 6 0.000001686 0.000000488 0.000000296 29 6 0.000001176 0.000000473 0.000000117 30 6 0.000000949 0.000000301 0.000000109 31 6 0.000001862 0.000000668 0.000000542 32 1 -0.000001847 -0.000000106 -0.000000913 33 1 -0.000000324 0.000000176 -0.000000377 34 1 -0.000000707 -0.000000748 0.000000452 35 1 -0.000002032 -0.000001316 0.000000353 36 1 -0.000000411 0.000000060 -0.000000300 37 1 0.000001568 0.000000296 0.000000544 38 1 0.000001930 0.000000463 0.000000582 39 1 0.000002332 0.000000605 0.000000646 40 1 0.000000947 0.000000433 0.000000072 41 1 0.000000544 0.000000269 0.000000012 42 1 -0.000000775 0.000000354 -0.000000833 43 1 -0.000000221 0.000000506 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000025 Search for a local minimum. Step number 189 out of a maximum of 236 All quantities 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= -4.55D-13 DEPred=-1.06D-12 R= 4.29D-01 Trust test= 4.29D-01 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-7.71091938D-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= 1.28679246D-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 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02085 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05733 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00004 -0.00004 -3.08999 D80 0.05224 -0.00000 0.00000 -0.00004 -0.00004 0.05220 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.695525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199678 5.353761 7.722904 2 9 0 -0.353522 7.414112 1.484379 3 9 0 2.963309 10.151450 4.811897 4 8 0 2.740275 5.924219 5.048015 5 1 0 1.794830 5.733459 4.986841 6 7 0 5.151505 6.093405 1.618924 7 7 0 4.904627 8.153378 2.518818 8 7 0 4.749090 7.200257 3.462766 9 7 0 1.888315 7.724065 8.746886 10 7 0 -0.113417 9.155269 15.937386 11 6 0 5.144338 7.439324 1.434989 12 6 0 4.894517 5.982187 2.908585 13 6 0 4.423722 7.547766 4.821985 14 6 0 2.926509 7.315734 5.137599 15 6 0 2.019884 8.094270 4.129285 16 6 0 1.196833 7.390918 3.244513 17 6 0 0.432052 8.102551 2.332738 18 6 0 0.409437 9.498741 2.320014 19 6 0 1.253616 10.187266 3.171578 20 6 0 2.052426 9.486097 4.033087 21 6 0 2.575589 7.839579 6.472955 22 6 0 2.212807 7.118831 7.595198 23 6 0 1.762087 5.501671 9.342432 24 6 0 1.641634 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062494 6.428581 12.129249 27 6 0 0.707174 6.896655 13.383990 28 6 0 0.552437 8.273066 13.593223 29 6 0 0.757204 9.172979 12.538528 30 6 0 1.111759 8.694498 11.288483 31 6 0 0.185242 8.759837 14.886357 32 1 0 5.327072 7.908258 0.477486 33 1 0 4.806023 5.068103 3.477525 34 1 0 1.175387 6.308204 3.204905 35 1 0 -0.315155 9.996474 1.675672 36 1 0 2.591970 8.917316 6.599776 37 1 0 1.604533 4.619034 9.947618 38 1 0 1.182072 5.359790 11.989191 39 1 0 0.550246 6.202916 14.202494 40 1 0 0.637047 10.238036 12.704110 41 1 0 1.271631 9.382213 10.465764 42 1 0 4.678252 8.595888 4.964098 43 1 0 5.011946 6.930227 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048622 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791794 4.439285 4.573248 0.966435 0.000000 6 N 6.820479 5.662834 5.608120 4.195393 4.768615 7 N 6.499009 5.409687 3.608216 4.006296 4.649514 8 N 5.296963 5.476897 3.703878 2.859480 3.633449 9 N 2.600736 7.606965 4.746783 4.200824 4.255490 10 N 9.342355 14.559488 11.585988 11.711603 11.630333 11 C 7.249722 5.498139 4.849332 4.596631 5.171540 12 C 5.552904 5.623227 4.973421 3.036657 3.740197 13 C 4.263257 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363895 2.464173 2.521801 16 C 5.021125 2.345679 3.632859 2.790348 2.478000 17 C 6.303510 1.345655 4.092857 4.176811 3.809728 18 C 7.041097 2.371933 3.627365 5.064780 4.817533 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071562 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873010 2.392943 2.693299 22 C 1.769733 6.634406 4.184112 2.862422 2.982866 23 C 1.684113 8.359559 6.602206 4.424637 4.361877 24 C 2.559647 8.498665 6.067834 4.892954 4.870500 25 C 3.989777 9.719739 7.073190 6.352115 6.306129 26 C 4.675928 10.783767 8.427128 7.294738 7.213425 27 C 6.054419 11.957992 9.442701 8.635253 8.546820 28 C 6.759911 12.173030 9.297974 9.128214 9.058861 29 C 6.313272 11.248180 8.094760 8.402071 8.362712 30 C 5.005742 9.995344 6.891815 7.019256 6.996073 31 C 8.183787 13.480143 10.542722 10.552814 10.476171 32 H 8.294705 5.790265 5.422768 5.614060 6.127052 33 H 4.989777 6.008102 5.569251 2.732524 3.433367 34 H 4.729952 2.553586 4.533170 2.448137 1.972140 35 H 8.027963 2.589722 4.539631 6.106686 5.795617 36 H 3.756891 6.091209 2.203972 3.374698 3.657040 37 H 2.417307 9.125396 7.670041 5.196106 5.087972 38 H 4.385973 10.813388 8.811717 7.136280 7.039035 39 H 6.739940 12.807586 10.468864 9.416920 9.311158 40 H 7.149152 11.611982 8.228366 9.035948 9.010434 41 H 4.961147 9.337014 5.951447 6.592923 6.603465 42 H 4.926026 6.230874 2.320338 3.301608 4.063021 43 H 3.913074 6.722327 3.879937 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933346 6.031610 0.000000 10 N 15.559974 14.361146 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314242 13 C 3.592274 2.429530 1.440174 4.675919 12.112879 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484688 3.304368 2.948232 4.634285 12.046076 16 C 4.468278 3.854311 3.564059 5.555650 12.881721 17 C 5.178748 4.476733 4.552792 6.588266 13.656214 18 C 5.880055 4.696409 5.041974 6.829439 13.631734 19 C 5.862079 4.229974 4.607099 6.128154 12.880204 20 C 5.190648 3.493451 3.580828 5.035037 12.104242 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455229 7.966732 6.810129 2.304266 7.769151 24 C 8.866281 8.018655 7.000688 1.337840 6.855097 25 C 10.289011 9.327623 8.364665 2.436104 5.384586 26 C 11.282699 10.492726 9.449571 3.714921 4.829028 27 C 12.602145 11.715371 10.717273 4.856175 3.506357 28 C 13.011003 11.899510 11.017666 5.056971 2.591668 29 C 12.166816 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582804 14.005497 34 H 4.286140 4.216944 3.692371 5.764241 13.110410 35 H 6.717256 5.599466 6.054677 7.747334 14.287925 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171801 8.863931 7.655341 3.341183 7.707536 38 H 11.128209 10.552228 9.423951 4.074447 5.627806 39 H 13.398874 12.620350 11.574400 5.819621 3.488078 40 H 12.666477 11.238247 10.561223 4.852354 3.491369 41 H 10.204718 8.823982 8.117613 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977835 3.228980 2.076943 4.571164 11.834268 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342754 3.971176 3.595251 2.565387 1.398191 17 C 4.842670 4.974046 4.736831 3.835185 2.397678 18 C 5.238678 5.729617 5.116703 4.363480 2.799918 19 C 5.069975 5.568485 4.443015 3.861284 2.425903 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829697 5.517959 3.572512 2.566697 3.605725 23 C 8.815996 7.171988 5.630742 4.725180 5.827944 24 C 9.020056 7.602980 5.681665 4.787967 5.746608 25 C 10.384105 9.028335 7.001460 6.157608 7.021809 26 C 11.491312 9.995215 8.120747 7.290045 8.227426 27 C 12.757803 11.318313 9.356527 8.550090 9.423749 28 C 13.023185 11.758541 9.614964 8.834607 9.578700 29 C 12.064041 10.956018 8.696534 7.932780 8.571659 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397072 13.166611 10.987511 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164739 34 H 4.490502 3.745133 3.834468 2.795864 2.181212 35 H 6.033490 6.691431 6.192932 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641012 7.888610 6.541973 5.670634 6.789902 38 H 11.463647 9.829905 8.164826 7.335741 8.364056 39 H 13.625108 12.102637 10.237500 9.437019 10.354062 40 H 12.455583 11.497417 9.149008 8.428142 8.946261 41 H 10.016366 9.044139 6.719607 5.949647 6.509197 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969099 4.261261 2.989595 22 C 4.476013 5.642010 6.061656 5.468433 4.279989 23 C 6.408853 7.594036 8.192715 7.764843 6.644479 24 C 6.519514 7.596141 7.962530 7.366983 6.288564 25 C 7.823651 8.809539 9.055686 8.400701 7.402341 26 C 8.937711 9.958477 10.299197 9.716178 8.710695 27 C 10.163319 11.120253 11.369743 10.743374 9.795627 28 C 10.406212 11.262419 11.340545 10.619158 9.752826 29 C 9.473529 10.266922 10.229619 9.434774 8.609192 30 C 8.149357 9.000987 9.031805 8.254250 7.358822 31 C 11.765619 12.573236 12.590044 11.849685 11.036634 32 H 4.998295 5.238409 5.487047 5.389347 5.084799 33 H 4.298374 5.445184 6.348256 6.238512 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839201 3.893137 2.683750 37 H 7.265066 8.455530 9.133462 8.777418 7.672717 38 H 8.977477 10.066397 10.546130 10.052858 9.004639 39 H 11.041141 12.021385 12.331895 11.749506 10.791324 40 H 9.894615 10.590924 10.412867 9.552586 8.817899 41 H 7.491150 8.275780 8.192082 7.338501 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158409 5.493571 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853327 10.012246 11.356742 33 H 4.650646 5.280671 6.621983 7.226283 8.671584 34 H 3.871153 4.583451 6.218034 6.559859 7.927879 35 H 6.001876 7.050688 9.126740 8.863397 9.893399 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774750 3.498384 5.227469 5.401935 6.716466 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495585 13.745714 13.962550 12.959628 11.630335 33 H 9.524559 10.875762 11.432066 10.739866 9.370666 34 H 8.925869 10.206824 10.590840 9.772325 8.428682 35 H 11.131264 12.154782 12.072732 10.946677 9.804966 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313262 9.463162 9.570182 8.548664 7.261367 43 H 7.728348 8.978137 9.333058 8.520561 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850757 4.163917 0.000000 34 H 11.976944 5.218763 3.846257 0.000000 35 H 13.277871 6.134413 7.332256 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819171 37 H 6.599377 10.693909 7.232793 6.964311 10.051226 38 H 4.576851 12.497803 9.255623 8.835339 11.406542 39 H 2.671842 14.632229 11.594154 11.015846 13.117213 40 H 2.674210 13.300922 11.368308 10.294089 11.072103 41 H 4.594478 10.880480 8.940859 7.885358 8.953263 42 H 10.893358 4.585138 3.830339 4.538538 6.140805 43 H 10.707472 5.131678 2.760711 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609810 2.212513 0.000000 39 H 8.326940 4.660920 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078036 8.488083 10.397823 8.884581 43 H 3.317051 6.056965 7.692586 9.801941 9.050145 41 42 43 41 H 0.000000 42 H 6.518567 0.000000 43 H 6.678999 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962833704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000035 -0.000020 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2877 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2384 1527. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000736 0.000000101 0.000000196 2 9 -0.000001443 -0.000001346 0.000000738 3 9 -0.000001248 -0.000000113 -0.000000614 4 8 -0.000000110 -0.000000148 0.000000106 5 1 -0.000000052 -0.000000344 0.000000375 6 7 -0.000001125 0.000000003 -0.000000584 7 7 -0.000001374 0.000000072 -0.000000847 8 7 -0.000000865 0.000000176 -0.000000611 9 7 0.000000453 0.000000214 0.000000063 10 7 0.000002093 0.000000689 0.000000436 11 6 -0.000001422 -0.000000006 -0.000000805 12 6 -0.000000686 0.000000095 -0.000000569 13 6 -0.000000522 0.000000274 -0.000000639 14 6 -0.000000399 -0.000000101 -0.000000161 15 6 -0.000000920 -0.000000267 -0.000000081 16 6 -0.000000988 -0.000000778 0.000000288 17 6 -0.000001407 -0.000001067 0.000000370 18 6 -0.000001687 -0.000000952 0.000000259 19 6 -0.000001629 -0.000000962 -0.000000075 20 6 -0.000001281 -0.000000318 -0.000000243 21 6 -0.000000167 0.000000046 -0.000000145 22 6 0.000000351 0.000000117 0.000000013 23 6 0.000001207 0.000000238 0.000000484 24 6 0.000000931 0.000000234 0.000000248 25 6 0.000001203 0.000000336 0.000000304 26 6 0.000001716 0.000000450 0.000000492 27 6 0.000001959 0.000000541 0.000000492 28 6 0.000001661 0.000000555 0.000000377 29 6 0.000001152 0.000000404 0.000000177 30 6 0.000000916 0.000000374 0.000000174 31 6 0.000001928 0.000000570 0.000000287 32 1 -0.000001848 -0.000000103 -0.000000911 33 1 -0.000000324 0.000000183 -0.000000386 34 1 -0.000000695 -0.000000758 0.000000437 35 1 -0.000002022 -0.000001334 0.000000350 36 1 -0.000000411 0.000000066 -0.000000307 37 1 0.000001561 0.000000265 0.000000578 38 1 0.000001960 0.000000452 0.000000573 39 1 0.000002354 0.000000606 0.000000634 40 1 0.000000936 0.000000412 0.000000051 41 1 0.000000530 0.000000270 -0.000000011 42 1 -0.000000792 0.000000349 -0.000000823 43 1 -0.000000229 0.000000507 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000830 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 0.000000026 Search for a local minimum. Step number 190 out of a maximum of 236 All quantities 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= -1.00D-11 DEPred=-4.70D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.84809054D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02085 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05733 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08999 0.00000 0.00000 0.00004 0.00004 -3.08995 D80 0.05220 0.00000 0.00000 0.00004 0.00004 0.05224 D81 0.06222 0.00000 0.00000 0.00004 0.00004 0.06226 D82 -3.07877 0.00000 0.00000 0.00004 0.00004 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.750735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199662 5.353761 7.722901 2 9 0 -0.353511 7.414129 1.484362 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187274 3.171569 20 6 0 2.052434 9.486102 4.033083 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067518 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707220 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538523 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908250 0.477495 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204896 35 1 0 -0.315130 9.996491 1.675654 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182151 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636977 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465750 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439289 4.573249 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195395 4.768619 7 N 6.499006 5.409683 3.608217 4.006298 4.649518 8 N 5.296960 5.476892 3.703879 2.859481 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585992 11.711602 11.630332 11 C 7.249720 5.498133 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036658 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982864 23 C 1.684113 8.359573 6.602207 4.424636 4.361878 24 C 2.559647 8.498679 6.067835 4.892953 4.870499 25 C 3.989777 9.719756 7.073192 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958026 9.442702 8.635253 8.546826 28 C 6.759910 12.173050 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362706 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422768 5.614062 6.127057 33 H 4.989773 6.008095 5.569252 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972145 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125410 7.670042 5.196106 5.087973 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228374 9.035948 9.010424 41 H 4.961147 9.336997 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429529 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854309 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880049 4.696405 5.041970 6.829450 13.631755 19 C 5.862074 4.229971 4.607096 6.128162 12.880221 20 C 5.190647 3.493450 3.580827 5.035042 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838304 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715361 10.717261 4.856175 3.506357 28 C 13.011000 11.899507 11.017663 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216942 3.692367 5.764248 13.110422 35 H 6.717249 5.599461 6.054672 7.747347 14.287951 36 H 6.271729 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128192 10.552210 9.423930 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971171 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318302 9.356514 8.550089 9.423761 28 C 13.023182 11.758537 9.614959 8.834608 9.578708 29 C 12.064046 10.956021 8.696540 7.932782 8.571663 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846482 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497427 9.149020 8.428145 8.946261 41 H 10.016377 9.044151 6.719624 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055703 8.400713 7.402348 26 C 8.937732 9.958505 10.299226 9.716199 8.710707 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262437 11.340565 10.619173 9.752835 29 C 9.473531 10.266926 10.229625 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254254 7.358826 31 C 11.765632 12.573255 12.590064 11.849700 11.036644 32 H 4.998292 5.238405 5.487041 5.389342 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265075 8.455543 9.133474 8.777427 7.672722 38 H 8.977506 10.066435 10.546168 10.052883 9.004652 39 H 11.041167 12.021422 12.331932 11.749532 10.791338 40 H 9.894612 10.590919 10.412865 9.552587 8.817902 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871155 4.583456 6.218043 6.559869 7.927889 35 H 6.001880 7.050696 9.126755 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959633 11.630340 33 H 9.524546 10.875750 11.432061 10.739869 9.370671 34 H 8.925890 10.206844 10.590851 9.772326 8.428682 35 H 11.131300 12.154819 12.072756 10.946685 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570176 8.548670 7.261375 43 H 7.728324 8.978115 9.333050 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976956 5.218760 3.846250 0.000000 35 H 13.277896 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964321 10.051241 38 H 4.576851 12.497788 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015872 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072100 41 H 4.594478 10.880492 8.940870 7.885347 8.953251 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760712 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679022 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961337180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000035 0.000020 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2950 949. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2992 860. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 0.000000131 0.000000355 2 9 -0.000001446 -0.000001368 0.000000708 3 9 -0.000001195 -0.000000102 -0.000000558 4 8 -0.000000094 -0.000000087 0.000000031 5 1 -0.000000095 -0.000000360 0.000000339 6 7 -0.000001053 0.000000013 -0.000000637 7 7 -0.000001315 0.000000081 -0.000000830 8 7 -0.000000843 0.000000149 -0.000000691 9 7 0.000000493 0.000000201 0.000000041 10 7 0.000002097 0.000000676 0.000000403 11 6 -0.000001516 -0.000000032 -0.000000786 12 6 -0.000000719 0.000000136 -0.000000515 13 6 -0.000000607 0.000000271 -0.000000600 14 6 -0.000000427 -0.000000034 -0.000000186 15 6 -0.000000870 -0.000000489 0.000000008 16 6 -0.000000941 -0.000000732 0.000000294 17 6 -0.000001371 -0.000001018 0.000000417 18 6 -0.000001721 -0.000001061 0.000000236 19 6 -0.000001702 -0.000000755 -0.000000134 20 6 -0.000001247 -0.000000401 -0.000000234 21 6 -0.000000186 0.000000048 -0.000000177 22 6 0.000000257 0.000000086 0.000000087 23 6 0.000001151 0.000000222 0.000000340 24 6 0.000000973 0.000000254 0.000000282 25 6 0.000001213 0.000000372 0.000000269 26 6 0.000001720 0.000000440 0.000000443 27 6 0.000001937 0.000000545 0.000000511 28 6 0.000001673 0.000000500 0.000000340 29 6 0.000001159 0.000000437 0.000000187 30 6 0.000000946 0.000000318 0.000000113 31 6 0.000001903 0.000000619 0.000000408 32 1 -0.000001846 -0.000000109 -0.000000913 33 1 -0.000000326 0.000000175 -0.000000373 34 1 -0.000000711 -0.000000749 0.000000459 35 1 -0.000002035 -0.000001333 0.000000357 36 1 -0.000000413 0.000000074 -0.000000293 37 1 0.000001563 0.000000275 0.000000556 38 1 0.000001935 0.000000453 0.000000578 39 1 0.000002344 0.000000605 0.000000630 40 1 0.000000946 0.000000421 0.000000057 41 1 0.000000541 0.000000272 0.000000001 42 1 -0.000000774 0.000000355 -0.000000835 43 1 -0.000000219 0.000000502 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000015 Search for a local minimum. Step number 191 out of a maximum of 236 All quantities 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= -1.00D-11 DEPred=-4.75D-12 R= 2.11D+00 Trust test= 2.11D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.25365534D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 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-3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.765635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353517 7.414119 1.484372 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733461 4.986840 6 7 0 5.151504 6.093402 1.618926 7 7 0 4.904629 8.153375 2.518821 8 7 0 4.749089 7.200253 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894514 5.982184 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432056 8.102556 2.332733 18 6 0 0.409443 9.498746 2.320009 19 6 0 1.253622 10.187269 3.171574 20 6 0 2.052429 9.486099 4.033086 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062511 6.428581 12.129254 27 6 0 0.707192 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757189 9.172977 12.538526 30 6 0 1.111743 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908254 0.477489 33 1 0 4.806016 5.068099 3.477526 34 1 0 1.175386 6.308208 3.204901 35 1 0 -0.315145 9.996481 1.675666 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182103 5.359792 11.989199 39 1 0 0.550278 6.202917 14.202503 40 1 0 0.637019 10.238033 12.704104 41 1 0 1.271602 9.382210 10.465758 42 1 0 4.678252 8.595885 4.964100 43 1 0 5.011941 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342355 14.559496 11.585990 11.711603 11.630332 11 C 7.249721 5.498137 4.849333 4.596632 5.171542 12 C 5.552903 5.623225 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783781 8.427129 7.294738 7.213428 27 C 6.054419 11.958006 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362710 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183787 13.480151 10.542723 10.552814 10.476171 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989775 6.008100 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196107 5.087973 38 H 4.385973 10.813407 8.811717 7.136280 7.039040 39 H 6.739940 12.807604 10.468864 9.416920 9.311161 40 H 7.149152 11.611979 8.228369 9.035948 9.010430 41 H 4.961147 9.337007 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675918 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881725 17 C 5.178746 4.476731 4.552790 6.588270 13.656222 18 C 5.880053 4.696408 5.041973 6.829443 13.631741 19 C 5.862078 4.229973 4.607097 6.128157 12.880210 20 C 5.190648 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810127 2.304266 7.769151 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436104 5.384585 26 C 11.282695 10.492722 9.449566 3.714921 4.829028 27 C 12.602142 11.715368 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891985 10.109217 4.213706 3.508636 30 C 10.797483 9.570044 8.758128 2.829223 4.829665 31 C 14.415213 13.251279 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717254 5.599464 6.054675 7.747339 14.287934 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128202 10.552221 9.423943 4.074446 5.627806 39 H 13.398869 12.620345 11.574394 5.819621 3.488078 40 H 12.666480 11.238252 10.561227 4.852355 3.491369 41 H 10.204722 8.823987 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815994 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021811 26 C 11.491308 9.995210 8.120741 7.290045 8.227430 27 C 12.757799 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696536 7.932781 8.571660 30 C 10.720473 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164816 7.335739 8.364062 39 H 13.625103 12.102630 10.237492 9.437018 10.354068 40 H 12.455586 11.497421 9.149013 8.428143 8.946261 41 H 10.016370 9.044143 6.719614 5.949649 6.509196 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366986 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958488 10.299208 9.716186 8.710700 27 C 10.163328 11.120265 11.369754 10.743382 9.795631 28 C 10.406216 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765624 12.573243 12.590051 11.849690 11.036638 32 H 4.998294 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265070 8.455536 9.133467 8.777422 7.672719 38 H 8.977489 10.066413 10.546145 10.052868 9.004644 39 H 11.041151 12.021400 12.331909 11.749517 10.791330 40 H 9.894614 10.590921 10.412866 9.552586 8.817900 41 H 7.491146 8.275775 8.192077 7.338499 6.480723 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126747 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103113 5.912485 7.107364 43 H 2.774749 3.498382 5.227465 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745711 13.962549 12.959630 11.630337 33 H 9.524554 10.875757 11.432064 10.739867 9.370668 34 H 8.925878 10.206832 10.590845 9.772325 8.428682 35 H 11.131278 12.154796 12.072741 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570180 8.548666 7.261370 43 H 7.728338 8.978129 9.333055 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218761 3.846254 0.000000 35 H 13.277880 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232791 6.964315 10.051232 38 H 4.576851 12.497797 9.255614 8.835350 11.406560 39 H 2.671842 14.632224 11.594147 11.015856 13.117231 40 H 2.674210 13.300926 11.368311 10.294087 11.072101 41 H 4.594478 10.880485 8.940863 7.885353 8.953258 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078034 8.488072 10.397815 8.884587 43 H 3.317051 6.056962 7.692571 9.801929 9.050150 41 42 43 41 H 0.000000 42 H 6.518575 0.000000 43 H 6.679008 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962134972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000021 -0.000012 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2524 1381. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 0.000000117 0.000000264 2 9 -0.000001452 -0.000001361 0.000000719 3 9 -0.000001198 -0.000000075 -0.000000566 4 8 -0.000000110 -0.000000120 0.000000096 5 1 -0.000000058 -0.000000354 0.000000367 6 7 -0.000001107 0.000000003 -0.000000612 7 7 -0.000001367 0.000000057 -0.000000823 8 7 -0.000000857 0.000000171 -0.000000644 9 7 0.000000457 0.000000177 0.000000073 10 7 0.000002097 0.000000681 0.000000419 11 6 -0.000001438 -0.000000010 -0.000000809 12 6 -0.000000700 0.000000122 -0.000000528 13 6 -0.000000534 0.000000265 -0.000000624 14 6 -0.000000417 -0.000000075 -0.000000180 15 6 -0.000000908 -0.000000379 -0.000000059 16 6 -0.000000966 -0.000000737 0.000000292 17 6 -0.000001381 -0.000001076 0.000000413 18 6 -0.000001736 -0.000001058 0.000000210 19 6 -0.000001641 -0.000000728 -0.000000089 20 6 -0.000001283 -0.000000446 -0.000000240 21 6 -0.000000177 0.000000040 -0.000000123 22 6 0.000000332 0.000000111 0.000000028 23 6 0.000001198 0.000000239 0.000000428 24 6 0.000000950 0.000000263 0.000000216 25 6 0.000001207 0.000000337 0.000000293 26 6 0.000001721 0.000000443 0.000000481 27 6 0.000001959 0.000000532 0.000000489 28 6 0.000001666 0.000000534 0.000000359 29 6 0.000001155 0.000000416 0.000000167 30 6 0.000000921 0.000000367 0.000000153 31 6 0.000001913 0.000000597 0.000000352 32 1 -0.000001847 -0.000000103 -0.000000916 33 1 -0.000000324 0.000000181 -0.000000386 34 1 -0.000000701 -0.000000746 0.000000441 35 1 -0.000002030 -0.000001323 0.000000346 36 1 -0.000000410 0.000000055 -0.000000305 37 1 0.000001566 0.000000282 0.000000565 38 1 0.000001951 0.000000458 0.000000573 39 1 0.000002349 0.000000604 0.000000633 40 1 0.000000940 0.000000417 0.000000053 41 1 0.000000534 0.000000266 -0.000000002 42 1 -0.000000789 0.000000345 -0.000000826 43 1 -0.000000229 0.000000511 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000010 Search for a local minimum. Step number 192 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -1.46D-11 DEPred=-1.77D-12 R= 8.24D+00 Trust test= 8.24D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.90831379D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 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D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 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D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.315579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353761 7.722902 2 9 0 -0.353511 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740260 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439316 1.434995 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062534 6.428582 12.129260 27 6 0 0.707217 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757169 9.172975 12.538523 30 6 0 1.111721 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908250 0.477494 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315132 9.996490 1.675656 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182145 5.359794 11.989209 39 1 0 0.550322 6.202919 14.202514 40 1 0 0.636982 10.238030 12.704098 41 1 0 1.271562 9.382208 10.465751 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499007 5.409683 3.608217 4.006298 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559508 11.585991 11.711602 11.630332 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719755 7.073191 6.352114 6.306129 26 C 4.675927 10.783799 8.427128 7.294737 7.213431 27 C 6.054418 11.958024 9.442702 8.635253 8.546825 28 C 6.759910 12.173049 9.297977 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480162 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614062 6.127056 33 H 4.989773 6.008096 5.569252 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813432 8.811714 7.136279 7.039046 39 H 6.739939 12.807627 10.468863 9.416920 9.311166 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951454 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552788 6.588275 13.656231 18 C 5.880050 4.696406 5.041971 6.829449 13.631753 19 C 5.862075 4.229972 4.607096 6.128161 12.880219 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602136 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747346 14.287948 36 H 6.271730 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423931 4.074445 5.627806 39 H 13.398861 12.620337 11.574384 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823995 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491303 9.995203 8.120733 7.290044 8.227436 27 C 12.757795 11.318302 9.356515 8.550089 9.423760 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463631 9.829887 8.164803 7.335737 8.364069 39 H 13.625096 12.102622 10.237482 9.437017 10.354075 40 H 12.455592 11.497426 9.149019 8.428145 8.946261 41 H 10.016377 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969102 4.261263 2.989596 22 C 4.476019 5.642016 6.061663 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288570 25 C 7.823661 8.809553 9.055701 8.400712 7.402347 26 C 8.937731 9.958503 10.299223 9.716197 8.710706 27 C 10.163339 11.120280 11.369770 10.743393 9.795637 28 C 10.406223 11.262435 11.340563 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765630 12.573253 12.590062 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133473 8.777426 7.672722 38 H 8.977504 10.066433 10.546165 10.052881 9.004651 39 H 11.041165 12.021419 12.331929 11.749530 10.791337 40 H 9.894612 10.590919 10.412864 9.552587 8.817901 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871154 4.583456 6.218043 6.559868 7.927889 35 H 6.001879 7.050696 9.126754 8.863412 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925889 10.206843 10.590851 9.772326 8.428682 35 H 11.131297 12.154816 12.072754 10.946684 9.804969 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978117 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277893 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964320 10.051240 38 H 4.576851 12.497789 9.255603 8.835366 11.406584 39 H 2.671842 14.632218 11.594138 11.015870 13.117255 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885348 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488057 10.397803 8.884595 43 H 3.317052 6.056957 7.692551 9.801913 9.050159 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679020 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961466394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000019 0.000011 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2904 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3250. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3002 2919. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 0.000000127 0.000000326 2 9 -0.000001450 -0.000001368 0.000000707 3 9 -0.000001207 -0.000000100 -0.000000570 4 8 -0.000000097 -0.000000104 0.000000047 5 1 -0.000000086 -0.000000356 0.000000347 6 7 -0.000001068 0.000000008 -0.000000628 7 7 -0.000001330 0.000000073 -0.000000828 8 7 -0.000000845 0.000000156 -0.000000682 9 7 0.000000485 0.000000192 0.000000046 10 7 0.000002098 0.000000677 0.000000405 11 6 -0.000001495 -0.000000019 -0.000000792 12 6 -0.000000715 0.000000130 -0.000000514 13 6 -0.000000589 0.000000269 -0.000000610 14 6 -0.000000425 -0.000000038 -0.000000175 15 6 -0.000000875 -0.000000454 -0.000000007 16 6 -0.000000947 -0.000000737 0.000000299 17 6 -0.000001381 -0.000001032 0.000000409 18 6 -0.000001729 -0.000001062 0.000000225 19 6 -0.000001684 -0.000000740 -0.000000117 20 6 -0.000001242 -0.000000412 -0.000000227 21 6 -0.000000184 0.000000045 -0.000000168 22 6 0.000000278 0.000000096 0.000000071 23 6 0.000001167 0.000000230 0.000000369 24 6 0.000000964 0.000000254 0.000000269 25 6 0.000001211 0.000000363 0.000000274 26 6 0.000001720 0.000000446 0.000000450 27 6 0.000001943 0.000000540 0.000000503 28 6 0.000001672 0.000000510 0.000000344 29 6 0.000001160 0.000000429 0.000000180 30 6 0.000000942 0.000000324 0.000000124 31 6 0.000001903 0.000000614 0.000000399 32 1 -0.000001846 -0.000000107 -0.000000914 33 1 -0.000000325 0.000000175 -0.000000378 34 1 -0.000000708 -0.000000753 0.000000452 35 1 -0.000002032 -0.000001329 0.000000356 36 1 -0.000000412 0.000000069 -0.000000294 37 1 0.000001563 0.000000277 0.000000558 38 1 0.000001939 0.000000453 0.000000577 39 1 0.000002344 0.000000604 0.000000633 40 1 0.000000944 0.000000422 0.000000057 41 1 0.000000540 0.000000271 -0.000000000 42 1 -0.000000777 0.000000354 -0.000000832 43 1 -0.000000221 0.000000504 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000008 Search for a local minimum. Step number 193 out of a maximum of 236 All quantities 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= 5.55D-11 DEPred=-1.32D-12 R=-4.22D+01 Trust test=-4.22D+01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.07877179D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00001 -0.00001 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00001 -0.00001 0.05222 D81 0.06226 -0.00000 0.00000 -0.00001 -0.00001 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00001 -0.00001 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 0.000009 0.000004 NO Predicted change in Energy=-6.505030D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171573 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129256 27 6 0 0.707200 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908253 0.477491 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315141 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182116 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271589 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054418 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422768 5.614061 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196106 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951451 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666482 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102628 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958493 10.299213 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262429 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358824 31 C 11.765626 12.573246 12.590054 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265071 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066419 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749521 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131284 12.154802 12.072745 10.946681 9.804968 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218761 3.846254 0.000000 35 H 13.277884 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497794 9.255611 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117238 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953256 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801924 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961929072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000013 -0.000007 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 0.000000096 0.000000185 2 9 -0.000001433 -0.000001337 0.000000747 3 9 -0.000001191 -0.000000095 -0.000000571 4 8 -0.000000059 -0.000000097 0.000000090 5 1 -0.000000110 -0.000000362 0.000000367 6 7 -0.000001101 0.000000015 -0.000000617 7 7 -0.000001358 0.000000060 -0.000000831 8 7 -0.000000853 0.000000181 -0.000000652 9 7 0.000000453 0.000000316 0.000000091 10 7 0.000002104 0.000000671 0.000000392 11 6 -0.000001448 -0.000000017 -0.000000799 12 6 -0.000000701 0.000000119 -0.000000538 13 6 -0.000000574 0.000000256 -0.000000645 14 6 -0.000000364 -0.000000071 -0.000000311 15 6 -0.000000954 -0.000000316 -0.000000085 16 6 -0.000000977 -0.000000769 0.000000294 17 6 -0.000001348 -0.000000939 0.000000404 18 6 -0.000001584 -0.000000775 0.000000368 19 6 -0.000001714 -0.000001435 -0.000000154 20 6 -0.000001398 -0.000000154 -0.000000344 21 6 -0.000000132 0.000000074 -0.000000244 22 6 0.000000291 0.000000007 0.000000112 23 6 0.000001171 0.000000226 0.000000501 24 6 0.000000939 0.000000172 0.000000303 25 6 0.000001204 0.000000368 0.000000295 26 6 0.000001727 0.000000446 0.000000460 27 6 0.000001968 0.000000453 0.000000486 28 6 0.000001680 0.000000500 0.000000317 29 6 0.000001164 0.000000475 0.000000102 30 6 0.000000932 0.000000331 0.000000116 31 6 0.000001865 0.000000663 0.000000521 32 1 -0.000001846 -0.000000107 -0.000000909 33 1 -0.000000326 0.000000172 -0.000000379 34 1 -0.000000701 -0.000000752 0.000000446 35 1 -0.000002004 -0.000001372 0.000000378 36 1 -0.000000415 0.000000134 -0.000000287 37 1 0.000001557 0.000000250 0.000000583 38 1 0.000001964 0.000000446 0.000000578 39 1 0.000002359 0.000000603 0.000000655 40 1 0.000000921 0.000000439 0.000000065 41 1 0.000000520 0.000000273 -0.000000007 42 1 -0.000000788 0.000000361 -0.000000817 43 1 -0.000000216 0.000000493 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000056 Search for a local minimum. Step number 194 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.93240841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 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0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07415 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76282 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.243417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199647 5.353762 7.722899 2 9 0 -0.353499 7.414151 1.484343 3 9 0 2.963322 10.151451 4.811902 4 8 0 2.740242 5.924221 5.048012 5 1 0 1.794795 5.733471 4.986838 6 7 0 5.151499 6.093385 1.618936 7 7 0 4.904639 8.153359 2.518832 8 7 0 4.749083 7.200238 3.462778 9 7 0 1.888302 7.724066 8.746886 10 7 0 -0.113395 9.155260 15.937399 11 6 0 5.144350 7.439305 1.435004 12 6 0 4.894500 5.982167 2.908594 13 6 0 4.423710 7.547749 4.821994 14 6 0 2.926492 7.315734 5.137598 15 6 0 2.019884 8.094281 4.129276 16 6 0 1.196837 7.390939 3.244493 17 6 0 0.432073 8.102581 2.332711 18 6 0 0.409472 9.498770 2.319988 19 6 0 1.253648 10.187284 3.171562 20 6 0 2.052442 9.486108 4.033081 21 6 0 2.575571 7.839580 6.472953 22 6 0 2.212786 7.118833 7.595196 23 6 0 1.762067 5.501672 9.342431 24 6 0 1.641624 6.846402 9.726004 25 6 0 1.267528 7.319210 11.067519 26 6 0 1.062587 6.428585 12.129275 27 6 0 0.707273 6.896657 13.384018 28 6 0 0.552448 8.273061 13.593232 29 6 0 0.757121 9.172970 12.538515 30 6 0 1.111671 8.694491 11.288467 31 6 0 0.185259 8.759830 14.886368 32 1 0 5.327097 7.908238 0.477503 33 1 0 4.805990 5.068083 3.477532 34 1 0 1.175381 6.308225 3.204884 35 1 0 -0.315106 9.996513 1.675638 36 1 0 2.591958 8.917317 6.599776 37 1 0 1.604504 4.619036 9.947616 38 1 0 1.182242 5.359800 11.989233 39 1 0 0.550421 6.202922 14.202541 40 1 0 0.636895 10.238021 12.704081 41 1 0 1.271470 9.382202 10.465731 42 1 0 4.678251 8.595868 4.964111 43 1 0 5.011922 6.930201 5.505249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048641 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439293 4.573249 0.966435 0.000000 6 N 6.820472 5.662821 5.608124 4.195395 4.768623 7 N 6.499003 5.409678 3.608220 4.006298 4.649521 8 N 5.296955 5.476888 3.703882 2.859481 3.633453 9 N 2.600737 7.606988 4.746785 4.200824 4.255488 10 N 9.342354 14.559532 11.585995 11.711602 11.630332 11 C 7.249717 5.498127 4.849336 4.596634 5.171548 12 C 5.552896 5.623216 4.973425 3.036658 3.740203 13 C 4.263248 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854598 1.406777 1.951159 15 C 4.522929 3.618176 2.363896 2.464174 2.521805 16 C 5.021139 2.345679 3.632860 2.790348 2.478007 17 C 6.303526 1.345655 4.092858 4.176811 3.809735 18 C 7.041112 2.371933 3.627365 5.064781 4.817539 19 C 6.706155 3.622140 2.369595 4.889246 4.839887 20 C 5.541905 4.071563 1.370747 3.766987 3.880505 21 C 2.807664 5.800575 2.873011 2.392943 2.693296 22 C 1.769734 6.634422 4.184113 2.862421 2.982863 23 C 1.684113 8.359590 6.602208 4.424637 4.361879 24 C 2.559647 8.498696 6.067836 4.892953 4.870500 25 C 3.989777 9.719774 7.073193 6.352114 6.306129 26 C 4.675927 10.783841 8.427127 7.294737 7.213440 27 C 6.054418 11.958065 9.442702 8.635253 8.546832 28 C 6.759910 12.173071 9.297980 9.128213 9.058861 29 C 6.313271 11.248184 8.094770 8.402070 8.362699 30 C 5.005741 9.995342 6.891825 7.019254 6.996058 31 C 8.183786 13.480185 10.542728 10.552813 10.476170 32 H 8.294700 5.790252 5.422771 5.614062 6.127061 33 H 4.989767 6.008091 5.569255 2.732525 3.433372 34 H 4.729966 2.553587 4.533170 2.448135 1.972150 35 H 8.027981 2.589722 4.539630 6.106686 5.795623 36 H 3.756892 6.091213 2.203972 3.374698 3.657036 37 H 2.417309 9.125428 7.670043 5.196107 5.087975 38 H 4.385973 10.813490 8.811711 7.136280 7.039061 39 H 6.739939 12.807682 10.468862 9.416921 9.311178 40 H 7.149151 11.611961 8.228381 9.035947 9.010413 41 H 4.961146 9.336974 5.951462 6.592921 6.603436 42 H 4.926017 6.230870 2.320342 3.301608 4.063022 43 H 3.913058 6.722323 3.879941 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559968 14.361143 13.530780 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675912 12.112871 14 C 4.338868 3.387125 2.477943 3.777769 11.369278 15 C 4.484686 3.304366 2.948231 4.634296 12.046092 16 C 4.468270 3.854305 3.564053 5.555666 12.881747 17 C 5.178738 4.476725 4.552785 6.588287 13.656252 18 C 5.880046 4.696403 5.041968 6.829461 13.631775 19 C 5.862073 4.229969 4.607094 6.128169 12.880236 20 C 5.190647 3.493451 3.580827 5.035047 12.104260 21 C 5.765942 4.599792 3.767502 2.378330 9.926596 22 C 6.738194 5.838303 4.849362 1.340891 8.896658 23 C 8.455221 7.966725 6.810119 2.304266 7.769149 24 C 8.866274 8.018649 7.000679 1.337840 6.855097 25 C 10.289005 9.327617 8.364657 2.436105 5.384585 26 C 11.282676 10.492703 9.449543 3.714920 4.829028 27 C 12.602125 11.715351 10.717248 4.856174 3.506357 28 C 13.010996 11.899505 11.017659 5.056972 2.591668 29 C 12.166824 10.891995 10.109225 4.213708 3.508636 30 C 10.797491 9.570054 8.758138 2.829225 4.829665 31 C 14.415208 13.251275 12.399969 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005487 34 H 4.286129 4.216937 3.692363 5.764256 13.110435 35 H 6.717245 5.599458 6.054670 7.747359 14.287975 36 H 6.271731 4.752497 4.176399 2.555203 9.724544 37 H 9.171793 8.863924 7.655332 3.341183 7.707530 38 H 11.128172 10.552190 9.423906 4.074443 5.627807 39 H 13.398845 12.620320 11.574365 5.819620 3.488078 40 H 12.666495 11.238271 10.561245 4.852358 3.491369 41 H 10.204740 8.824011 8.117642 2.466642 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986903 43 H 3.977836 3.228980 2.076943 4.571152 11.834252 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342747 3.971169 3.595248 2.565387 1.398191 17 C 4.842661 4.974037 4.736828 3.835185 2.397678 18 C 5.238670 5.729610 5.116701 4.363480 2.799918 19 C 5.069969 5.568479 4.443013 3.861282 2.425900 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422082 22 C 6.829695 5.517955 3.572506 2.566697 3.605733 23 C 8.815989 7.171978 5.630730 4.725180 5.827956 24 C 9.020050 7.602971 5.681655 4.787967 5.746620 25 C 10.384100 9.028326 7.001450 6.157609 7.021823 26 C 11.491291 9.995188 8.120715 7.290043 8.227450 27 C 12.757784 11.318289 9.356499 8.550088 9.423773 28 C 13.023180 11.758533 9.614955 8.834609 9.578715 29 C 12.064051 10.956025 8.696546 7.932784 8.571664 30 C 10.720482 9.585863 7.355263 6.559554 7.241486 31 C 14.397068 13.166603 10.987503 10.229286 10.932695 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367531 4.164737 34 H 4.490493 3.745123 3.834463 2.795862 2.181211 35 H 6.033479 6.691423 6.192929 5.447907 3.884714 36 H 5.947613 5.248011 2.896816 2.194299 2.666088 37 H 9.641005 7.888601 6.541962 5.670635 6.789915 38 H 11.463612 9.829863 8.164774 7.335734 8.364087 39 H 13.625081 12.102602 10.237460 9.437015 10.354092 40 H 12.455604 11.497437 9.149034 8.428148 8.946259 41 H 10.016391 9.044164 6.719643 5.949655 6.509188 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797872 2.392623 1.382702 0.000000 20 C 2.396594 2.725987 2.373646 1.368186 0.000000 21 C 3.539087 4.669621 4.969106 4.261264 2.989598 22 C 4.476026 5.642025 6.061671 5.468443 4.279996 23 C 6.408873 7.594062 8.192741 7.764860 6.644489 24 C 6.519535 7.596168 7.962557 7.367002 6.288576 25 C 7.823674 8.809570 9.055719 8.400725 7.402355 26 C 8.937757 9.958537 10.299257 9.716220 8.710718 27 C 10.163363 11.120314 11.369804 10.743417 9.795650 28 C 10.406237 11.262454 11.340583 10.619186 9.752843 29 C 9.473533 10.266928 10.229628 9.434785 8.609200 30 C 8.149357 9.000988 9.031809 8.254255 7.358827 31 C 11.765645 12.573273 12.590084 11.849715 11.036652 32 H 4.998288 5.238400 5.487038 5.389341 5.084798 33 H 4.298367 5.445176 6.348249 6.238507 5.235418 34 H 1.083651 2.129062 3.398417 3.879992 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851468 4.839206 3.893139 2.683752 37 H 7.265087 8.455557 9.133488 8.777436 7.672728 38 H 8.977539 10.066479 10.546210 10.052910 9.004666 39 H 11.041198 12.021463 12.331972 11.749560 10.791353 40 H 9.894605 10.590910 10.412857 9.552584 8.817901 41 H 7.491126 8.275750 8.192055 7.338486 6.480718 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458494 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471146 5.547508 4.970241 3.755727 2.420902 30 C 5.105199 4.163581 3.795282 2.477414 1.401609 31 C 8.794658 7.743703 6.620963 5.693116 4.222594 32 H 6.597047 7.809202 9.853321 10.012241 11.356738 33 H 4.650646 5.280666 6.621971 7.226273 8.671574 34 H 3.871157 4.583462 6.218055 6.559879 7.927901 35 H 6.001883 7.050705 9.126771 8.863429 9.893438 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836130 3.486097 1.081722 2.238671 2.942563 38 H 6.206450 4.843943 2.713279 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952549 6.189788 5.916055 4.624014 3.405215 41 H 4.474666 3.774770 4.069520 2.667301 2.148976 42 H 2.696264 3.896506 6.103102 5.912475 7.107354 43 H 2.774748 3.498374 5.227448 5.401916 6.716447 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791494 2.428778 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495567 13.745698 13.962547 12.959638 11.630346 33 H 9.524530 10.875736 11.432055 10.739871 9.370674 34 H 8.925915 10.206868 10.590864 9.772326 8.428680 35 H 11.131337 12.154856 12.072778 10.946688 9.804970 36 H 6.253649 7.325370 7.313214 6.220981 4.921862 37 H 2.885789 4.219176 5.267755 5.307460 4.318576 38 H 1.084541 2.129073 3.384752 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145872 1.084148 42 H 8.313225 9.463129 9.570172 8.548678 7.261384 43 H 7.728297 8.978091 9.333040 8.520573 7.195157 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850746 4.163917 0.000000 34 H 11.976968 5.218754 3.846246 0.000000 35 H 13.277919 6.134401 7.332248 4.261879 0.000000 36 H 8.630447 6.780962 5.428346 4.509916 5.819176 37 H 6.599372 10.693904 7.232782 6.964333 10.051257 38 H 4.576852 12.497771 9.255577 8.835402 11.406638 39 H 2.671842 14.632204 11.594117 11.015903 13.117308 40 H 2.674210 13.300943 11.368325 10.294076 11.072090 41 H 4.594478 10.880505 8.940882 7.885332 8.953231 42 H 10.893349 4.585137 3.830339 4.538533 6.140804 43 H 10.707456 5.131678 2.760712 4.516368 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536995 0.000000 38 H 6.609801 2.212518 0.000000 39 H 8.326935 4.660920 2.451282 0.000000 40 H 6.544392 6.333037 4.960388 4.305216 0.000000 41 H 4.111620 4.802822 4.302178 4.958979 2.478976 42 H 2.670459 7.078024 8.488024 10.397777 8.884614 43 H 3.317053 6.056946 7.692506 9.801878 9.050177 41 42 43 41 H 0.000000 42 H 6.518612 0.000000 43 H 6.679047 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167035 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5958857240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2633 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000826 0.000000191 0.000000471 2 9 -0.000001479 -0.000001413 0.000000653 3 9 -0.000001183 -0.000000089 -0.000000531 4 8 -0.000000149 -0.000000089 -0.000000002 5 1 -0.000000042 -0.000000345 0.000000328 6 7 -0.000001024 0.000000003 -0.000000670 7 7 -0.000001301 0.000000086 -0.000000799 8 7 -0.000000833 0.000000133 -0.000000741 9 7 0.000000514 0.000000081 0.000000020 10 7 0.000002089 0.000000684 0.000000427 11 6 -0.000001543 -0.000000040 -0.000000789 12 6 -0.000000744 0.000000158 -0.000000456 13 6 -0.000000593 0.000000285 -0.000000550 14 6 -0.000000506 -0.000000073 -0.000000080 15 6 -0.000000788 -0.000000578 0.000000082 16 6 -0.000000923 -0.000000709 0.000000278 17 6 -0.000001386 -0.000001136 0.000000454 18 6 -0.000001868 -0.000001317 0.000000074 19 6 -0.000001609 -0.000000102 -0.000000034 20 6 -0.000001161 -0.000000648 -0.000000176 21 6 -0.000000236 0.000000051 -0.000000045 22 6 0.000000272 0.000000150 -0.000000016 23 6 0.000001146 0.000000235 0.000000239 24 6 0.000000997 0.000000330 0.000000226 25 6 0.000001219 0.000000347 0.000000265 26 6 0.000001722 0.000000452 0.000000441 27 6 0.000001919 0.000000662 0.000000528 28 6 0.000001669 0.000000512 0.000000342 29 6 0.000001139 0.000000373 0.000000291 30 6 0.000000936 0.000000324 0.000000149 31 6 0.000001958 0.000000553 0.000000236 32 1 -0.000001846 -0.000000106 -0.000000922 33 1 -0.000000326 0.000000182 -0.000000380 34 1 -0.000000720 -0.000000745 0.000000464 35 1 -0.000002078 -0.000001289 0.000000318 36 1 -0.000000410 -0.000000005 -0.000000299 37 1 0.000001572 0.000000303 0.000000535 38 1 0.000001917 0.000000460 0.000000575 39 1 0.000002336 0.000000607 0.000000608 40 1 0.000000964 0.000000388 0.000000046 41 1 0.000000554 0.000000271 0.000000007 42 1 -0.000000771 0.000000342 -0.000000850 43 1 -0.000000229 0.000000521 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000058 Search for a local minimum. Step number 195 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 2.05D-11 DEPred=-1.24D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.33966414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07415 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08195 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13609 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76282 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17861 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22989 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 -0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05733 D62 -3.13983 -0.00000 0.00000 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0.05222 D81 0.06230 -0.00000 0.00000 -0.00006 -0.00006 0.06224 D82 -3.07869 -0.00000 0.00000 -0.00006 -0.00006 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.352292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811899 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794822 5.733462 4.986840 6 7 0 5.151503 6.093399 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155267 15.937389 11 6 0 5.144340 7.439318 1.434992 12 6 0 4.894512 5.982182 2.908588 13 6 0 4.423719 7.547763 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019883 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102559 2.332731 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253623 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762084 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062516 6.428582 12.129255 27 6 0 0.707197 6.896655 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757185 9.172977 12.538525 30 6 0 1.111739 8.694497 11.288480 31 6 0 0.185245 8.759835 14.886359 32 1 0 5.327078 7.908251 0.477490 33 1 0 4.806014 5.068098 3.477528 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315143 9.996484 1.675664 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182112 5.359792 11.989201 39 1 0 0.550287 6.202917 14.202505 40 1 0 0.637011 10.238032 12.704103 41 1 0 1.271594 9.382210 10.465757 42 1 0 4.678251 8.595884 4.964100 43 1 0 5.011940 6.930222 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048628 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791795 4.439287 4.573248 0.966435 0.000000 6 N 6.820476 5.662830 5.608122 4.195393 4.768616 7 N 6.499007 5.409684 3.608218 4.006296 4.649515 8 N 5.296960 5.476894 3.703879 2.859479 3.633449 9 N 2.600736 7.606971 4.746783 4.200824 4.255489 10 N 9.342354 14.559498 11.585989 11.711603 11.630332 11 C 7.249720 5.498135 4.849335 4.596631 5.171541 12 C 5.552901 5.623224 4.973423 3.036656 3.740197 13 C 4.263254 5.829195 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021130 2.345679 3.632859 2.790347 2.478001 17 C 6.303515 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817534 19 C 6.706148 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982866 23 C 1.684113 8.359568 6.602206 4.424638 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073190 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442701 8.635254 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019256 6.996070 31 C 8.183786 13.480153 10.542722 10.552814 10.476171 32 H 8.294703 5.790261 5.422770 5.614059 6.127053 33 H 4.989772 6.008099 5.569252 2.732523 3.433367 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027968 2.589722 4.539631 6.106685 5.795618 36 H 3.756891 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670041 5.196107 5.087974 38 H 4.385973 10.813413 8.811716 7.136281 7.039041 39 H 6.739939 12.807609 10.468863 9.416921 9.311162 40 H 7.149151 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603458 42 H 4.926023 6.230872 2.320339 3.301608 4.063022 43 H 3.913068 6.722326 3.879938 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521210 12 C 1.319711 2.205922 1.346091 6.793903 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854309 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880054 4.696408 5.041973 6.829444 13.631743 19 C 5.862079 4.229974 4.607098 6.128157 12.880211 20 C 5.190649 3.493452 3.580828 5.035039 12.104245 21 C 5.765941 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455225 7.966730 6.810125 2.304266 7.769150 24 C 8.866278 8.018654 7.000685 1.337840 6.855097 25 C 10.289009 9.327622 8.364663 2.436104 5.384585 26 C 11.282692 10.492721 9.449564 3.714921 4.829027 27 C 12.602140 11.715367 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891987 10.109218 4.213706 3.508636 30 C 10.797483 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251279 12.399974 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717255 5.599465 6.054675 7.747340 14.287936 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171797 8.863929 7.655338 3.341183 7.707535 38 H 11.128199 10.552219 9.423940 4.074446 5.627806 39 H 13.398866 12.620343 11.574392 5.819621 3.488078 40 H 12.666481 11.238254 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571160 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595250 2.565386 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238677 5.729616 5.116702 4.363480 2.799918 19 C 5.069975 5.568484 4.443014 3.861283 2.425902 20 C 4.527617 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517957 3.572510 2.566697 3.605727 23 C 8.815993 7.171984 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491307 9.995207 8.120740 7.290045 8.227432 27 C 12.757798 11.318306 9.356521 8.550089 9.423755 28 C 13.023184 11.758538 9.614962 8.834607 9.578703 29 C 12.064044 10.956019 8.696537 7.932781 8.571661 30 C 10.720474 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834466 2.795863 2.181212 35 H 6.033488 6.691430 6.192931 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666086 37 H 9.641009 7.888606 6.541970 5.670634 6.789906 38 H 11.463638 9.829894 8.164814 7.335739 8.364063 39 H 13.625102 12.102627 10.237490 9.437018 10.354069 40 H 12.455588 11.497421 9.149014 8.428143 8.946260 41 H 10.016372 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476017 5.642014 6.061660 5.468435 4.279990 23 C 6.408858 7.594043 8.192722 7.764848 6.644481 24 C 6.519520 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400706 7.402344 26 C 8.937722 9.958491 10.299211 9.716188 8.710701 27 C 10.163330 11.120268 11.369757 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619164 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609193 30 C 8.149358 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849691 11.036638 32 H 4.998293 5.238407 5.487046 5.389347 5.084800 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941332 4.851464 4.839202 3.893137 2.683750 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977492 10.066417 10.546149 10.052870 9.004645 39 H 11.041154 12.021403 12.331913 11.749519 10.791331 40 H 9.894613 10.590921 10.412865 9.552585 8.817899 41 H 7.491145 8.275774 8.192076 7.338497 6.480722 42 H 4.065611 5.019725 5.101872 4.180160 2.924758 43 H 4.458496 5.693374 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650645 5.280668 6.621978 7.226279 8.671580 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959631 11.630338 33 H 9.524551 10.875754 11.432062 10.739866 9.370667 34 H 8.925880 10.206834 10.590846 9.772325 8.428682 35 H 11.131281 12.154800 12.072743 10.946680 9.804967 36 H 6.253651 7.325371 7.313211 6.220975 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570180 8.548668 7.261371 43 H 7.728336 8.978126 9.333053 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277882 6.134411 7.332254 4.261878 0.000000 36 H 8.630444 6.780962 5.428344 4.509914 5.819172 37 H 6.599376 10.693907 7.232788 6.964317 10.051234 38 H 4.576851 12.497795 9.255610 8.835354 11.406565 39 H 2.671842 14.632223 11.594143 11.015859 13.117235 40 H 2.674210 13.300928 11.368311 10.294086 11.072100 41 H 4.594478 10.880487 8.940863 7.885352 8.953256 42 H 10.893356 4.585138 3.830339 4.538536 6.140804 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660921 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670457 7.078033 8.488070 10.397813 8.884589 43 H 3.317051 6.056960 7.692567 9.801926 9.050152 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679010 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962195230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000057 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1951 1835. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 0.000000088 0.000000206 2 9 -0.000001446 -0.000001342 0.000000736 3 9 -0.000001212 -0.000000058 -0.000000585 4 8 -0.000000101 -0.000000136 0.000000148 5 1 -0.000000058 -0.000000362 0.000000382 6 7 -0.000001146 0.000000005 -0.000000587 7 7 -0.000001399 0.000000030 -0.000000832 8 7 -0.000000861 0.000000185 -0.000000602 9 7 0.000000439 0.000000163 0.000000062 10 7 0.000002104 0.000000677 0.000000407 11 6 -0.000001390 0.000000014 -0.000000827 12 6 -0.000000682 0.000000112 -0.000000546 13 6 -0.000000506 0.000000253 -0.000000648 14 6 -0.000000397 -0.000000027 -0.000000173 15 6 -0.000000952 -0.000000362 -0.000000114 16 6 -0.000000964 -0.000000709 0.000000321 17 6 -0.000001386 -0.000001091 0.000000400 18 6 -0.000001753 -0.000001085 0.000000205 19 6 -0.000001654 -0.000000672 -0.000000117 20 6 -0.000001269 -0.000000511 -0.000000209 21 6 -0.000000170 0.000000009 -0.000000130 22 6 0.000000365 0.000000138 0.000000046 23 6 0.000001234 0.000000234 0.000000474 24 6 0.000000935 0.000000280 0.000000181 25 6 0.000001204 0.000000334 0.000000295 26 6 0.000001716 0.000000428 0.000000508 27 6 0.000001972 0.000000480 0.000000476 28 6 0.000001661 0.000000548 0.000000383 29 6 0.000001166 0.000000426 0.000000115 30 6 0.000000919 0.000000395 0.000000152 31 6 0.000001891 0.000000613 0.000000403 32 1 -0.000001847 -0.000000101 -0.000000915 33 1 -0.000000320 0.000000180 -0.000000392 34 1 -0.000000695 -0.000000743 0.000000424 35 1 -0.000002009 -0.000001317 0.000000354 36 1 -0.000000407 0.000000048 -0.000000314 37 1 0.000001567 0.000000281 0.000000574 38 1 0.000001959 0.000000456 0.000000569 39 1 0.000002347 0.000000600 0.000000637 40 1 0.000000938 0.000000430 0.000000055 41 1 0.000000534 0.000000259 -0.000000004 42 1 -0.000000793 0.000000340 -0.000000820 43 1 -0.000000228 0.000000512 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 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 0.000000023 Search for a local minimum. Step number 196 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.00D-11 DEPred=-1.35D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.84918489D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 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0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05733 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00003 0.00003 0.06227 D82 -3.07875 0.00000 0.00000 0.00003 0.00003 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.968467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199659 5.353761 7.722901 2 9 0 -0.353508 7.414134 1.484357 3 9 0 2.963316 10.151451 4.811900 4 8 0 2.740255 5.924220 5.048014 5 1 0 1.794810 5.733466 4.986839 6 7 0 5.151501 6.093394 1.618931 7 7 0 4.904635 8.153367 2.518827 8 7 0 4.749086 7.200246 3.462773 9 7 0 1.888307 7.724066 8.746886 10 7 0 -0.113403 9.155264 15.937394 11 6 0 5.144345 7.439313 1.434998 12 6 0 4.894507 5.982176 2.908590 13 6 0 4.423715 7.547756 4.821991 14 6 0 2.926499 7.315734 5.137598 15 6 0 2.019884 8.094276 4.129280 16 6 0 1.196835 7.390930 3.244501 17 6 0 0.432065 8.102568 2.332722 18 6 0 0.409458 9.498758 2.319998 19 6 0 1.253635 10.187277 3.171568 20 6 0 2.052435 9.486103 4.033083 21 6 0 2.575578 7.839579 6.472954 22 6 0 2.212794 7.118832 7.595196 23 6 0 1.762074 5.501672 9.342431 24 6 0 1.641628 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067518 26 6 0 1.062549 6.428583 12.129264 27 6 0 0.707233 6.896656 13.384006 28 6 0 0.552443 8.273063 13.593228 29 6 0 0.757155 9.172974 12.538521 30 6 0 1.111707 8.694494 11.288474 31 6 0 0.185252 8.759833 14.886363 32 1 0 5.327088 7.908247 0.477496 33 1 0 4.806003 5.068091 3.477529 34 1 0 1.175383 6.308216 3.204893 35 1 0 -0.315125 9.996496 1.675651 36 1 0 2.591963 8.917316 6.599776 37 1 0 1.604516 4.619036 9.947616 38 1 0 1.182172 5.359796 11.989215 39 1 0 0.550349 6.202919 14.202522 40 1 0 0.636958 10.238027 12.704093 41 1 0 1.271536 9.382206 10.465745 42 1 0 4.678251 8.595876 4.964106 43 1 0 5.011932 6.930212 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820475 5.662826 5.608122 4.195395 4.768620 7 N 6.499006 5.409681 3.608219 4.006298 4.649518 8 N 5.296958 5.476891 3.703880 2.859480 3.633451 9 N 2.600736 7.606978 4.746783 4.200824 4.255489 10 N 9.342354 14.559514 11.585992 11.711602 11.630333 11 C 7.249719 5.498132 4.849335 4.596633 5.171545 12 C 5.552900 5.623220 4.973423 3.036658 3.740200 13 C 4.263252 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464173 2.521803 16 C 5.021133 2.345679 3.632859 2.790348 2.478004 17 C 6.303519 1.345655 4.092857 4.176811 3.809732 18 C 7.041106 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622142 2.369595 4.889248 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800573 2.873010 2.392943 2.693298 22 C 1.769733 6.634415 4.184112 2.862421 2.982865 23 C 1.684113 8.359577 6.602207 4.424636 4.361879 24 C 2.559647 8.498683 6.067835 4.892953 4.870500 25 C 3.989777 9.719760 7.073191 6.352114 6.306129 26 C 4.675927 10.783810 8.427127 7.294737 7.213434 27 C 6.054418 11.958035 9.442701 8.635253 8.546827 28 C 6.759910 12.173055 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362705 30 C 5.005741 9.995343 6.891820 7.019255 6.996065 31 C 8.183786 13.480168 10.542725 10.552813 10.476171 32 H 8.294702 5.790257 5.422770 5.614062 6.127057 33 H 4.989771 6.008095 5.569253 2.732525 3.433369 34 H 4.729960 2.553587 4.533170 2.448136 1.972146 35 H 8.027973 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374697 3.657038 37 H 2.417308 9.125414 7.670041 5.196106 5.087974 38 H 4.385973 10.813448 8.811713 7.136279 7.039050 39 H 6.739939 12.807642 10.468862 9.416920 9.311170 40 H 7.149151 11.611971 8.228374 9.035947 9.010422 41 H 4.961147 9.336991 5.951455 6.592922 6.603449 42 H 4.926021 6.230872 2.320341 3.301608 4.063022 43 H 3.913065 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530782 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429529 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634291 12.046085 16 C 4.468273 3.854308 3.564055 5.555660 12.881736 17 C 5.178742 4.476728 4.552787 6.588278 13.656237 18 C 5.880049 4.696405 5.041970 6.829452 13.631758 19 C 5.862075 4.229972 4.607096 6.128163 12.880223 20 C 5.190648 3.493451 3.580827 5.035042 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966728 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282685 10.492712 9.449554 3.714920 4.829027 27 C 12.602133 11.715359 10.717258 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166821 10.891990 10.109221 4.213708 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415210 13.251277 12.399972 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005491 34 H 4.286133 4.216940 3.692366 5.764250 13.110425 35 H 6.717249 5.599461 6.054672 7.747349 14.287956 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171796 8.863927 7.655335 3.341183 7.707532 38 H 11.128187 10.552205 9.423924 4.074445 5.627807 39 H 13.398856 12.620332 11.574379 5.819620 3.488078 40 H 12.666488 11.238262 10.561236 4.852357 3.491369 41 H 10.204731 8.823999 8.117630 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986907 43 H 3.977835 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971171 3.595249 2.565387 1.398191 17 C 4.842665 4.974040 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630734 4.725180 5.827951 24 C 9.020052 7.602975 5.681659 4.787967 5.746615 25 C 10.384102 9.028329 7.001454 6.157608 7.021817 26 C 11.491299 9.995199 8.120728 7.290043 8.227440 27 C 12.757792 11.318298 9.356510 8.550089 9.423763 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956022 8.696541 7.932783 8.571663 30 C 10.720478 9.585859 7.355257 6.559552 7.241485 31 C 14.397069 13.166606 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490497 3.745127 3.834465 2.795863 2.181212 35 H 6.033483 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888604 6.541966 5.670634 6.789909 38 H 11.463626 9.829880 8.164795 7.335736 8.364074 39 H 13.625092 12.102616 10.237476 9.437016 10.354079 40 H 12.455595 11.497429 9.149023 8.428146 8.946260 41 H 10.016381 9.044154 6.719628 5.949652 6.509192 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476021 5.642018 6.061665 5.468439 4.279993 23 C 6.408864 7.594051 8.192730 7.764853 6.644485 24 C 6.519526 7.596157 7.962546 7.366994 6.288571 25 C 7.823665 8.809558 9.055706 8.400715 7.402349 26 C 8.937738 9.958512 10.299232 9.716203 8.710709 27 C 10.163345 11.120289 11.369779 10.743399 9.795640 28 C 10.406227 11.262440 11.340568 10.619175 9.752836 29 C 9.473531 10.266926 10.229625 9.434781 8.609197 30 C 8.149357 9.000988 9.031808 8.254253 7.358825 31 C 11.765634 12.573258 12.590068 11.849703 11.036645 32 H 4.998291 5.238404 5.487041 5.389343 5.084799 33 H 4.298369 5.445178 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265078 8.455546 9.133477 8.777429 7.672723 38 H 8.977514 10.066445 10.546177 10.052889 9.004655 39 H 11.041174 12.021431 12.331940 11.749538 10.791341 40 H 9.894610 10.590916 10.412862 9.552586 8.817901 41 H 7.491137 8.275763 8.192066 7.338492 6.480720 42 H 4.065611 5.019724 5.101872 4.180161 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621976 7.226277 8.671578 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001880 7.050698 9.126758 8.863416 9.893423 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912479 7.107359 43 H 2.774748 3.498378 5.227457 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495574 13.745704 13.962548 12.959634 11.630342 33 H 9.524542 10.875746 11.432059 10.739869 9.370671 34 H 8.925896 10.206850 10.590854 9.772326 8.428681 35 H 11.131308 12.154827 12.072760 10.946685 9.804969 36 H 6.253650 7.325371 7.313212 6.220978 4.921859 37 H 2.885789 4.219176 5.267757 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313240 9.463143 9.570175 8.548672 7.261377 43 H 7.728318 8.978110 9.333047 8.520568 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850750 4.163917 0.000000 34 H 11.976959 5.218758 3.846250 0.000000 35 H 13.277900 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819175 37 H 6.599373 10.693906 7.232786 6.964324 10.051244 38 H 4.576851 12.497784 9.255595 8.835376 11.406599 39 H 2.671842 14.632214 11.594131 11.015879 13.117269 40 H 2.674210 13.300935 11.368318 10.294082 11.072097 41 H 4.594478 10.880495 8.940873 7.885343 8.953245 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544388 6.333040 4.960388 4.305216 0.000000 41 H 4.111614 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078029 8.488048 10.397795 8.884600 43 H 3.317052 6.056954 7.692538 9.801903 9.050164 41 42 43 41 H 0.000000 42 H 6.518593 0.000000 43 H 6.679027 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960900769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000027 0.000015 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2714 2485. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000809 0.000000127 0.000000332 2 9 -0.000001446 -0.000001368 0.000000711 3 9 -0.000001238 -0.000000130 -0.000000595 4 8 -0.000000103 -0.000000129 0.000000024 5 1 -0.000000086 -0.000000348 0.000000341 6 7 -0.000001063 0.000000006 -0.000000613 7 7 -0.000001318 0.000000103 -0.000000846 8 7 -0.000000850 0.000000151 -0.000000676 9 7 0.000000494 0.000000186 0.000000041 10 7 0.000002094 0.000000683 0.000000419 11 6 -0.000001510 -0.000000027 -0.000000777 12 6 -0.000000710 0.000000112 -0.000000546 13 6 -0.000000599 0.000000280 -0.000000609 14 6 -0.000000426 -0.000000038 -0.000000119 15 6 -0.000000839 -0.000000430 0.000000017 16 6 -0.000000961 -0.000000771 0.000000287 17 6 -0.000001414 -0.000001029 0.000000375 18 6 -0.000001723 -0.000001061 0.000000224 19 6 -0.000001683 -0.000000740 -0.000000107 20 6 -0.000001197 -0.000000367 -0.000000197 21 6 -0.000000190 0.000000043 -0.000000178 22 6 0.000000277 0.000000112 0.000000057 23 6 0.000001163 0.000000240 0.000000362 24 6 0.000000958 0.000000246 0.000000294 25 6 0.000001212 0.000000359 0.000000276 26 6 0.000001718 0.000000457 0.000000434 27 6 0.000001939 0.000000547 0.000000497 28 6 0.000001671 0.000000518 0.000000348 29 6 0.000001162 0.000000424 0.000000188 30 6 0.000000945 0.000000309 0.000000129 31 6 0.000001912 0.000000601 0.000000368 32 1 -0.000001848 -0.000000108 -0.000000910 33 1 -0.000000327 0.000000176 -0.000000375 34 1 -0.000000707 -0.000000767 0.000000457 35 1 -0.000002033 -0.000001329 0.000000356 36 1 -0.000000415 0.000000070 -0.000000294 37 1 0.000001562 0.000000279 0.000000554 38 1 0.000001935 0.000000456 0.000000579 39 1 0.000002341 0.000000604 0.000000633 40 1 0.000000947 0.000000419 0.000000059 41 1 0.000000542 0.000000273 0.000000001 42 1 -0.000000774 0.000000360 -0.000000835 43 1 -0.000000222 0.000000502 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 197 out of a maximum of 236 All quantities 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= 1.05D-11 DEPred=-2.97D-12 R=-3.52D+00 Trust test=-3.52D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.53170226D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 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0.00000 1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00003 -0.00003 -3.08997 D80 0.05225 -0.00000 0.00000 -0.00003 -0.00003 0.05222 D81 0.06227 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.383178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129255 27 6 0 0.707199 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908252 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182116 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271590 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820476 5.662830 5.608121 4.195393 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171542 12 C 5.552901 5.623224 4.973422 3.036657 3.740198 13 C 4.263254 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303515 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054419 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294703 5.790261 5.422769 5.614060 6.127054 33 H 4.989773 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670041 5.196107 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951451 6.592923 6.603458 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880053 4.696408 5.041972 6.829445 13.631744 19 C 5.862078 4.229973 4.607097 6.128158 12.880212 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765941 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866278 8.018654 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717254 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666481 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995207 8.120739 7.290045 8.227432 27 C 12.757798 11.318306 9.356520 8.550089 9.423755 28 C 13.023183 11.758538 9.614961 8.834607 9.578704 29 C 12.064044 10.956019 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641009 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102627 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149015 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261261 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958493 10.299213 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262429 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573246 12.590054 11.849692 11.036639 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683750 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066418 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749520 10.791331 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621979 7.226280 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050693 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524551 10.875755 11.432062 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131283 12.154802 12.072744 10.946680 9.804968 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548668 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277883 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232789 6.964317 10.051235 38 H 4.576851 12.497794 9.255610 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117237 40 H 2.674210 13.300928 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940864 7.885351 8.953255 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488068 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962032643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000025 -0.000014 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000739 0.000000107 0.000000264 2 9 -0.000001443 -0.000001351 0.000000733 3 9 -0.000001204 -0.000000077 -0.000000572 4 8 -0.000000106 -0.000000123 0.000000105 5 1 -0.000000060 -0.000000354 0.000000368 6 7 -0.000001114 0.000000014 -0.000000600 7 7 -0.000001366 0.000000065 -0.000000841 8 7 -0.000000863 0.000000170 -0.000000614 9 7 0.000000452 0.000000175 0.000000071 10 7 0.000002099 0.000000679 0.000000412 11 6 -0.000001432 -0.000000021 -0.000000814 12 6 -0.000000690 0.000000111 -0.000000559 13 6 -0.000000531 0.000000266 -0.000000624 14 6 -0.000000410 -0.000000071 -0.000000176 15 6 -0.000000921 -0.000000379 -0.000000066 16 6 -0.000000973 -0.000000737 0.000000286 17 6 -0.000001383 -0.000001078 0.000000404 18 6 -0.000001734 -0.000001066 0.000000222 19 6 -0.000001651 -0.000000723 -0.000000105 20 6 -0.000001275 -0.000000443 -0.000000231 21 6 -0.000000178 0.000000033 -0.000000125 22 6 0.000000334 0.000000118 0.000000037 23 6 0.000001200 0.000000238 0.000000428 24 6 0.000000951 0.000000265 0.000000211 25 6 0.000001209 0.000000337 0.000000291 26 6 0.000001721 0.000000440 0.000000478 27 6 0.000001961 0.000000501 0.000000485 28 6 0.000001667 0.000000532 0.000000356 29 6 0.000001160 0.000000434 0.000000142 30 6 0.000000923 0.000000367 0.000000149 31 6 0.000001901 0.000000610 0.000000390 32 1 -0.000001848 -0.000000103 -0.000000912 33 1 -0.000000324 0.000000183 -0.000000384 34 1 -0.000000698 -0.000000744 0.000000440 35 1 -0.000002026 -0.000001322 0.000000347 36 1 -0.000000409 0.000000057 -0.000000309 37 1 0.000001567 0.000000283 0.000000565 38 1 0.000001951 0.000000459 0.000000575 39 1 0.000002347 0.000000604 0.000000637 40 1 0.000000940 0.000000420 0.000000057 41 1 0.000000535 0.000000265 0.000000000 42 1 -0.000000789 0.000000346 -0.000000825 43 1 -0.000000228 0.000000510 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000011 Search for a local minimum. Step number 198 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.32D-11 DEPred=-2.38D-12 R=-5.53D+00 Trust test=-5.53D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.80701214D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00002 0.00002 0.06226 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.008983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353510 7.414130 1.484361 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749087 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538522 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908249 0.477494 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315131 9.996492 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182152 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636976 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465749 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011934 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006297 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630333 11 C 7.249720 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632859 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359573 6.602207 4.424637 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958027 9.442701 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128214 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480163 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087974 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228373 9.035948 9.010424 41 H 4.961147 9.336996 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041971 6.829450 13.631754 19 C 5.862076 4.229972 4.607096 6.128162 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715362 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717250 5.599462 6.054673 7.747346 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128191 10.552210 9.423929 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318301 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064046 10.956021 8.696540 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016377 9.044150 6.719624 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400713 7.402348 26 C 8.937733 9.958505 10.299226 9.716198 8.710706 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262436 11.340564 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590063 11.849700 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133474 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041168 12.021422 12.331932 11.749532 10.791338 40 H 9.894611 10.590918 10.412864 9.552586 8.817901 41 H 7.491140 8.275767 8.192070 7.338495 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621978 7.226279 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126755 8.863413 9.893418 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432061 10.739868 9.370670 34 H 8.925891 10.206845 10.590852 9.772326 8.428682 35 H 11.131299 12.154818 12.072755 10.946684 9.804969 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570177 8.548670 7.261375 43 H 7.728324 8.978115 9.333049 8.520566 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976956 5.218759 3.846251 0.000000 35 H 13.277895 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232788 6.964321 10.051241 38 H 4.576851 12.497787 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015873 13.117258 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679022 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961324815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2423 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000793 0.000000122 0.000000323 2 9 -0.000001448 -0.000001365 0.000000711 3 9 -0.000001206 -0.000000098 -0.000000569 4 8 -0.000000098 -0.000000107 0.000000049 5 1 -0.000000086 -0.000000357 0.000000348 6 7 -0.000001073 0.000000008 -0.000000618 7 7 -0.000001332 0.000000081 -0.000000833 8 7 -0.000000848 0.000000154 -0.000000675 9 7 0.000000484 0.000000190 0.000000051 10 7 0.000002096 0.000000679 0.000000410 11 6 -0.000001492 -0.000000021 -0.000000787 12 6 -0.000000711 0.000000125 -0.000000527 13 6 -0.000000586 0.000000271 -0.000000615 14 6 -0.000000419 -0.000000041 -0.000000175 15 6 -0.000000874 -0.000000448 -0.000000011 16 6 -0.000000951 -0.000000741 0.000000298 17 6 -0.000001387 -0.000001034 0.000000404 18 6 -0.000001725 -0.000001061 0.000000225 19 6 -0.000001687 -0.000000743 -0.000000120 20 6 -0.000001242 -0.000000411 -0.000000223 21 6 -0.000000183 0.000000040 -0.000000170 22 6 0.000000281 0.000000100 0.000000073 23 6 0.000001173 0.000000233 0.000000373 24 6 0.000000961 0.000000252 0.000000262 25 6 0.000001211 0.000000360 0.000000276 26 6 0.000001718 0.000000448 0.000000454 27 6 0.000001941 0.000000554 0.000000504 28 6 0.000001671 0.000000513 0.000000349 29 6 0.000001159 0.000000420 0.000000190 30 6 0.000000940 0.000000328 0.000000131 31 6 0.000001911 0.000000603 0.000000371 32 1 -0.000001847 -0.000000106 -0.000000914 33 1 -0.000000326 0.000000175 -0.000000377 34 1 -0.000000706 -0.000000754 0.000000453 35 1 -0.000002031 -0.000001330 0.000000356 36 1 -0.000000413 0.000000073 -0.000000295 37 1 0.000001563 0.000000279 0.000000557 38 1 0.000001939 0.000000453 0.000000576 39 1 0.000002344 0.000000605 0.000000630 40 1 0.000000945 0.000000420 0.000000057 41 1 0.000000540 0.000000271 -0.000000001 42 1 -0.000000777 0.000000355 -0.000000831 43 1 -0.000000221 0.000000503 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000008 Search for a local minimum. Step number 199 out of a maximum of 236 All quantities 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= -9.09D-13 DEPred=-1.01D-12 R= 9.01D-01 Trust test= 9.01D-01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.18915863D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.194847D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353515 7.414123 1.484369 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904631 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113411 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547761 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409447 9.498749 2.320007 19 6 0 1.253625 10.187271 3.171573 20 6 0 2.052431 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762081 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062520 6.428582 12.129256 27 6 0 0.707201 6.896656 13.383997 28 6 0 0.552440 8.273065 13.593225 29 6 0 0.757182 9.172976 12.538525 30 6 0 1.111735 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886360 32 1 0 5.327079 7.908252 0.477491 33 1 0 4.806013 5.068098 3.477527 34 1 0 1.175385 6.308210 3.204899 35 1 0 -0.315141 9.996485 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182118 5.359793 11.989202 39 1 0 0.550294 6.202918 14.202507 40 1 0 0.637005 10.238032 12.704102 41 1 0 1.271587 9.382210 10.465755 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011939 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559500 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263254 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498674 6.067835 4.892954 4.870500 25 C 3.989777 9.719749 7.073191 6.352115 6.306129 26 C 4.675928 10.783787 8.427128 7.294738 7.213429 27 C 6.054418 11.958012 9.442702 8.635253 8.546823 28 C 6.759911 12.173042 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670042 5.196106 5.087973 38 H 4.385973 10.813416 8.811716 7.136280 7.039042 39 H 6.739939 12.807612 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337003 5.951451 6.592923 6.603457 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555655 12.881728 17 C 5.178745 4.476731 4.552790 6.588272 13.656225 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866278 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492720 9.449563 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891987 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764246 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287939 36 H 6.271730 4.752496 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574390 5.819621 3.488078 40 H 12.666482 11.238254 10.561229 4.852355 3.491369 41 H 10.204724 8.823990 8.117621 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974043 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021813 26 C 11.491306 9.995207 8.120738 7.290045 8.227433 27 C 12.757798 11.318306 9.356519 8.550089 9.423756 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829893 8.164812 7.335739 8.364064 39 H 13.625101 12.102627 10.237489 9.437018 10.354070 40 H 12.455588 11.497423 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719617 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468436 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823658 8.809548 9.055696 8.400708 7.402345 26 C 8.937724 9.958493 10.299213 9.716190 8.710702 27 C 10.163331 11.120270 11.369760 10.743386 9.795633 28 C 10.406219 11.262429 11.340556 10.619166 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358824 31 C 11.765626 12.573247 12.590055 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084799 33 H 4.298371 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066420 10.546152 10.052873 9.004647 39 H 11.041156 12.021406 12.331916 11.749521 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275772 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226280 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050693 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524551 10.875755 11.432063 10.739867 9.370668 34 H 8.925882 10.206836 10.590847 9.772325 8.428682 35 H 11.131285 12.154803 12.072745 10.946681 9.804968 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463153 9.570179 8.548668 7.261372 43 H 7.728334 8.978124 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218760 3.846253 0.000000 35 H 13.277884 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497794 9.255610 8.835356 11.406568 39 H 2.671842 14.632222 11.594143 11.015861 13.117239 40 H 2.674210 13.300928 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953255 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397810 8.884590 43 H 3.317051 6.056960 7.692564 9.801924 9.050153 41 42 43 41 H 0.000000 42 H 6.518579 0.000000 43 H 6.679012 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961917018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2306. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2861 1383. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 0.000000114 0.000000249 2 9 -0.000001445 -0.000001353 0.000000728 3 9 -0.000001231 -0.000000109 -0.000000595 4 8 -0.000000107 -0.000000130 0.000000084 5 1 -0.000000059 -0.000000344 0.000000366 6 7 -0.000001104 0.000000015 -0.000000601 7 7 -0.000001356 0.000000083 -0.000000845 8 7 -0.000000860 0.000000162 -0.000000627 9 7 0.000000459 0.000000206 0.000000072 10 7 0.000002091 0.000000689 0.000000438 11 6 -0.000001447 -0.000000027 -0.000000807 12 6 -0.000000696 0.000000105 -0.000000558 13 6 -0.000000541 0.000000273 -0.000000619 14 6 -0.000000415 -0.000000103 -0.000000172 15 6 -0.000000903 -0.000000330 -0.000000052 16 6 -0.000000984 -0.000000763 0.000000274 17 6 -0.000001389 -0.000001065 0.000000394 18 6 -0.000001705 -0.000000996 0.000000245 19 6 -0.000001636 -0.000000879 -0.000000078 20 6 -0.000001274 -0.000000339 -0.000000246 21 6 -0.000000174 0.000000057 -0.000000140 22 6 0.000000326 0.000000099 0.000000023 23 6 0.000001186 0.000000242 0.000000441 24 6 0.000000947 0.000000238 0.000000254 25 6 0.000001209 0.000000339 0.000000289 26 6 0.000001721 0.000000442 0.000000478 27 6 0.000001956 0.000000545 0.000000494 28 6 0.000001659 0.000000549 0.000000382 29 6 0.000001151 0.000000410 0.000000183 30 6 0.000000921 0.000000365 0.000000158 31 6 0.000001929 0.000000574 0.000000297 32 1 -0.000001848 -0.000000104 -0.000000910 33 1 -0.000000325 0.000000183 -0.000000382 34 1 -0.000000700 -0.000000754 0.000000444 35 1 -0.000002031 -0.000001330 0.000000347 36 1 -0.000000411 0.000000066 -0.000000303 37 1 0.000001564 0.000000273 0.000000568 38 1 0.000001953 0.000000456 0.000000574 39 1 0.000002352 0.000000603 0.000000630 40 1 0.000000940 0.000000412 0.000000049 41 1 0.000000533 0.000000269 -0.000000007 42 1 -0.000000788 0.000000353 -0.000000827 43 1 -0.000000228 0.000000507 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000829 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 0.000000016 Search for a local minimum. Step number 200 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.31313261D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00002 0.00002 -3.08994 D80 0.05222 0.00000 0.00000 0.00002 0.00002 0.05225 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06227 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.929544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199660 5.353762 7.722901 2 9 0 -0.353508 7.414134 1.484357 3 9 0 2.963316 10.151451 4.811900 4 8 0 2.740256 5.924220 5.048014 5 1 0 1.794810 5.733466 4.986839 6 7 0 5.151501 6.093394 1.618931 7 7 0 4.904634 8.153367 2.518826 8 7 0 4.749086 7.200246 3.462773 9 7 0 1.888308 7.724066 8.746886 10 7 0 -0.113404 9.155264 15.937394 11 6 0 5.144344 7.439313 1.434998 12 6 0 4.894507 5.982176 2.908590 13 6 0 4.423715 7.547756 4.821991 14 6 0 2.926499 7.315734 5.137598 15 6 0 2.019884 8.094276 4.129280 16 6 0 1.196835 7.390930 3.244501 17 6 0 0.432064 8.102568 2.332722 18 6 0 0.409458 9.498757 2.319998 19 6 0 1.253635 10.187277 3.171568 20 6 0 2.052435 9.486103 4.033083 21 6 0 2.575578 7.839580 6.472954 22 6 0 2.212794 7.118833 7.595196 23 6 0 1.762075 5.501672 9.342431 24 6 0 1.641628 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067518 26 6 0 1.062548 6.428583 12.129264 27 6 0 0.707231 6.896656 13.384006 28 6 0 0.552443 8.273063 13.593228 29 6 0 0.757157 9.172974 12.538521 30 6 0 1.111709 8.694494 11.288475 31 6 0 0.185252 8.759833 14.886363 32 1 0 5.327087 7.908247 0.477496 33 1 0 4.806003 5.068092 3.477529 34 1 0 1.175384 6.308216 3.204893 35 1 0 -0.315125 9.996496 1.675651 36 1 0 2.591962 8.917317 6.599776 37 1 0 1.604517 4.619035 9.947617 38 1 0 1.182169 5.359796 11.989215 39 1 0 0.550346 6.202919 14.202521 40 1 0 0.636960 10.238027 12.704094 41 1 0 1.271539 9.382207 10.465746 42 1 0 4.678251 8.595877 4.964105 43 1 0 5.011932 6.930213 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439290 4.573249 0.966435 0.000000 6 N 6.820475 5.662825 5.608122 4.195394 4.768620 7 N 6.499005 5.409681 3.608218 4.006298 4.649518 8 N 5.296958 5.476891 3.703880 2.859480 3.633451 9 N 2.600736 7.606978 4.746784 4.200824 4.255489 10 N 9.342354 14.559514 11.585992 11.711602 11.630332 11 C 7.249719 5.498132 4.849334 4.596633 5.171545 12 C 5.552899 5.623220 4.973423 3.036657 3.740200 13 C 4.263251 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464174 2.521803 16 C 5.021133 2.345679 3.632860 2.790348 2.478004 17 C 6.303519 1.345655 4.092857 4.176811 3.809732 18 C 7.041106 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622141 2.369595 4.889247 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800573 2.873011 2.392943 2.693297 22 C 1.769733 6.634415 4.184113 2.862421 2.982864 23 C 1.684113 8.359577 6.602207 4.424637 4.361878 24 C 2.559647 8.498683 6.067835 4.892953 4.870500 25 C 3.989777 9.719760 7.073192 6.352114 6.306129 26 C 4.675927 10.783810 8.427128 7.294737 7.213433 27 C 6.054418 11.958035 9.442702 8.635253 8.546827 28 C 6.759910 12.173055 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094766 8.402070 8.362705 30 C 5.005741 9.995344 6.891821 7.019255 6.996065 31 C 8.183786 13.480168 10.542725 10.552813 10.476170 32 H 8.294702 5.790257 5.422770 5.614062 6.127057 33 H 4.989771 6.008095 5.569253 2.732524 3.433369 34 H 4.729960 2.553587 4.533170 2.448136 1.972146 35 H 8.027974 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374698 3.657037 37 H 2.417308 9.125415 7.670042 5.196106 5.087974 38 H 4.385973 10.813447 8.811713 7.136279 7.039050 39 H 6.739939 12.807641 10.468863 9.416920 9.311169 40 H 7.149151 11.611972 8.228375 9.035947 9.010422 41 H 4.961147 9.336993 5.951456 6.592922 6.603449 42 H 4.926020 6.230872 2.320340 3.301608 4.063022 43 H 3.913064 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530782 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429530 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634291 12.046085 16 C 4.468273 3.854308 3.564055 5.555660 12.881736 17 C 5.178741 4.476728 4.552787 6.588278 13.656237 18 C 5.880049 4.696405 5.041970 6.829452 13.631759 19 C 5.862075 4.229971 4.607096 6.128164 12.880224 20 C 5.190647 3.493451 3.580827 5.035043 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966728 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282685 10.492712 9.449555 3.714920 4.829027 27 C 12.602133 11.715359 10.717258 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166821 10.891990 10.109221 4.213707 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415210 13.251277 12.399972 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582801 14.005490 34 H 4.286133 4.216940 3.692366 5.764250 13.110425 35 H 6.717249 5.599461 6.054672 7.747349 14.287956 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171796 8.863927 7.655335 3.341183 7.707532 38 H 11.128187 10.552206 9.423925 4.074445 5.627806 39 H 13.398857 12.620332 11.574379 5.819620 3.488078 40 H 12.666487 11.238261 10.561236 4.852356 3.491369 41 H 10.204731 8.823999 8.117630 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986907 43 H 3.977836 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342749 3.971171 3.595250 2.565387 1.398191 17 C 4.842664 4.974040 4.736829 3.835185 2.397678 18 C 5.238672 5.729612 5.116701 4.363480 2.799918 19 C 5.069970 5.568481 4.443013 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630734 4.725180 5.827951 24 C 9.020052 7.602975 5.681659 4.787967 5.746615 25 C 10.384102 9.028329 7.001454 6.157608 7.021817 26 C 11.491300 9.995199 8.120729 7.290043 8.227440 27 C 12.757792 11.318299 9.356511 8.550089 9.423763 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956022 8.696541 7.932783 8.571663 30 C 10.720477 9.585859 7.355257 6.559552 7.241486 31 C 14.397069 13.166605 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490497 3.745127 3.834465 2.795863 2.181212 35 H 6.033482 6.691425 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888604 6.541966 5.670634 6.789910 38 H 11.463626 9.829880 8.164796 7.335736 8.364074 39 H 13.625092 12.102616 10.237476 9.437016 10.354079 40 H 12.455595 11.497428 9.149023 8.428146 8.946261 41 H 10.016380 9.044153 6.719627 5.949652 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476021 5.642019 6.061665 5.468439 4.279993 23 C 6.408865 7.594051 8.192730 7.764854 6.644485 24 C 6.519526 7.596157 7.962547 7.366994 6.288571 25 C 7.823665 8.809558 9.055706 8.400715 7.402350 26 C 8.937737 9.958512 10.299232 9.716203 8.710709 27 C 10.163345 11.120289 11.369779 10.743399 9.795641 28 C 10.406227 11.262440 11.340568 10.619175 9.752837 29 C 9.473532 10.266927 10.229626 9.434782 8.609197 30 C 8.149358 9.000989 9.031809 8.254254 7.358826 31 C 11.765634 12.573258 12.590068 11.849703 11.036645 32 H 4.998291 5.238403 5.487041 5.389343 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265078 8.455546 9.133478 8.777429 7.672724 38 H 8.977513 10.066445 10.546176 10.052889 9.004655 39 H 11.041174 12.021430 12.331940 11.749538 10.791341 40 H 9.894610 10.590917 10.412863 9.552587 8.817901 41 H 7.491137 8.275764 8.192068 7.338494 6.480721 42 H 4.065611 5.019724 5.101872 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693115 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621976 7.226277 8.671578 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001880 7.050698 9.126759 8.863417 9.893423 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206453 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912480 7.107359 43 H 2.774748 3.498378 5.227457 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495575 13.745704 13.962548 12.959634 11.630342 33 H 9.524542 10.875746 11.432059 10.739869 9.370671 34 H 8.925896 10.206849 10.590854 9.772326 8.428681 35 H 11.131307 12.154826 12.072761 10.946686 9.804970 36 H 6.253650 7.325371 7.313213 6.220978 4.921859 37 H 2.885789 4.219177 5.267757 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313240 9.463143 9.570176 8.548672 7.261377 43 H 7.728318 8.978110 9.333047 8.520568 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850750 4.163917 0.000000 34 H 11.976958 5.218758 3.846249 0.000000 35 H 13.277900 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819175 37 H 6.599374 10.693906 7.232786 6.964324 10.051245 38 H 4.576851 12.497784 9.255596 8.835375 11.406598 39 H 2.671842 14.632214 11.594132 11.015878 13.117269 40 H 2.674210 13.300934 11.368317 10.294082 11.072098 41 H 4.594478 10.880494 8.940872 7.885344 8.953247 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544387 6.333040 4.960388 4.305216 0.000000 41 H 4.111613 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078029 8.488049 10.397796 8.884599 43 H 3.317052 6.056954 7.692540 9.801904 9.050163 41 42 43 41 H 0.000000 42 H 6.518593 0.000000 43 H 6.679026 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960949130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000022 0.000013 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2475. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2475. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2890 543. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 0.000000133 0.000000364 2 9 -0.000001452 -0.000001372 0.000000702 3 9 -0.000001168 -0.000000069 -0.000000535 4 8 -0.000000097 -0.000000079 0.000000050 5 1 -0.000000094 -0.000000369 0.000000342 6 7 -0.000001063 0.000000004 -0.000000643 7 7 -0.000001329 0.000000058 -0.000000814 8 7 -0.000000842 0.000000157 -0.000000695 9 7 0.000000489 0.000000174 0.000000038 10 7 0.000002102 0.000000671 0.000000390 11 6 -0.000001499 -0.000000016 -0.000000790 12 6 -0.000000720 0.000000148 -0.000000495 13 6 -0.000000595 0.000000264 -0.000000606 14 6 -0.000000427 -0.000000007 -0.000000190 15 6 -0.000000876 -0.000000530 -0.000000001 16 6 -0.000000927 -0.000000708 0.000000312 17 6 -0.000001368 -0.000001029 0.000000428 18 6 -0.000001755 -0.000001125 0.000000202 19 6 -0.000001707 -0.000000597 -0.000000146 20 6 -0.000001251 -0.000000509 -0.000000224 21 6 -0.000000191 0.000000028 -0.000000155 22 6 0.000000271 0.000000102 0.000000086 23 6 0.000001170 0.000000221 0.000000333 24 6 0.000000973 0.000000273 0.000000240 25 6 0.000001212 0.000000367 0.000000270 26 6 0.000001718 0.000000438 0.000000457 27 6 0.000001939 0.000000547 0.000000508 28 6 0.000001674 0.000000494 0.000000338 29 6 0.000001161 0.000000429 0.000000181 30 6 0.000000944 0.000000330 0.000000114 31 6 0.000001896 0.000000627 0.000000428 32 1 -0.000001845 -0.000000107 -0.000000918 33 1 -0.000000325 0.000000173 -0.000000378 34 1 -0.000000710 -0.000000743 0.000000454 35 1 -0.000002031 -0.000001325 0.000000357 36 1 -0.000000411 0.000000062 -0.000000296 37 1 0.000001565 0.000000285 0.000000553 38 1 0.000001935 0.000000452 0.000000575 39 1 0.000002341 0.000000604 0.000000629 40 1 0.000000948 0.000000425 0.000000058 41 1 0.000000543 0.000000268 0.000000003 42 1 -0.000000775 0.000000348 -0.000000834 43 1 -0.000000219 0.000000506 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 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 0.000000018 Search for a local minimum. Step number 201 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -2.36D-11 DEPred=-1.93D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.19239785D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00003 -0.00003 -3.08997 D80 0.05225 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06227 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.286435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434992 12 6 0 4.894513 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102559 2.332731 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062517 6.428582 12.129255 27 6 0 0.707198 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757184 9.172977 12.538525 30 6 0 1.111737 8.694497 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327078 7.908253 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182114 5.359792 11.989201 39 1 0 0.550289 6.202918 14.202506 40 1 0 0.637009 10.238032 12.704102 41 1 0 1.271591 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195393 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606970 4.746783 4.200824 4.255489 10 N 9.342354 14.559498 11.585990 11.711602 11.630332 11 C 7.249720 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073190 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442701 8.635253 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480153 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670041 5.196107 5.087973 38 H 4.385973 10.813414 8.811716 7.136280 7.039042 39 H 6.739939 12.807610 10.468863 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337004 5.951450 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880053 4.696408 5.041973 6.829444 13.631743 19 C 5.862078 4.229973 4.607098 6.128158 12.880211 20 C 5.190648 3.493451 3.580828 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747340 14.287937 36 H 6.271730 4.752496 4.176397 2.555202 9.724541 37 H 9.171798 8.863929 7.655339 3.341183 7.707534 38 H 11.128200 10.552219 9.423940 4.074446 5.627806 39 H 13.398867 12.620343 11.574391 5.819621 3.488078 40 H 12.666481 11.238253 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001458 6.157608 7.021812 26 C 11.491307 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023184 11.758539 9.614962 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463638 9.829895 8.164813 7.335739 8.364064 39 H 13.625102 12.102628 10.237490 9.437018 10.354069 40 H 12.455588 11.497422 9.149014 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989596 22 C 4.476017 5.642013 6.061660 5.468435 4.279990 23 C 6.408858 7.594042 8.192722 7.764848 6.644481 24 C 6.519519 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400707 7.402344 26 C 8.937722 9.958492 10.299212 9.716189 8.710701 27 C 10.163330 11.120268 11.369758 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619165 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849692 11.036638 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265071 8.455537 9.133469 8.777423 7.672720 38 H 8.977493 10.066418 10.546150 10.052871 9.004646 39 H 11.041155 12.021404 12.331914 11.749519 10.791331 40 H 9.894613 10.590920 10.412864 9.552585 8.817899 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218039 6.559864 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131282 12.154800 12.072743 10.946680 9.804967 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978126 9.333054 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277882 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051234 38 H 4.576851 12.497795 9.255611 8.835355 11.406566 39 H 2.671842 14.632223 11.594144 11.015860 13.117236 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880486 8.940864 7.885351 8.953255 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478975 42 H 2.670457 7.078033 8.488068 10.397812 8.884589 43 H 3.317051 6.056960 7.692566 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962017700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000024 -0.000014 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3399 2696. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3344 2674. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 0.000000116 0.000000253 2 9 -0.000001451 -0.000001360 0.000000721 3 9 -0.000001222 -0.000000090 -0.000000586 4 8 -0.000000113 -0.000000140 0.000000093 5 1 -0.000000051 -0.000000346 0.000000368 6 7 -0.000001111 0.000000004 -0.000000600 7 7 -0.000001367 0.000000068 -0.000000834 8 7 -0.000000860 0.000000172 -0.000000634 9 7 0.000000457 0.000000169 0.000000072 10 7 0.000002097 0.000000683 0.000000422 11 6 -0.000001436 -0.000000010 -0.000000807 12 6 -0.000000696 0.000000108 -0.000000545 13 6 -0.000000531 0.000000269 -0.000000626 14 6 -0.000000420 -0.000000082 -0.000000150 15 6 -0.000000894 -0.000000351 -0.000000053 16 6 -0.000000977 -0.000000755 0.000000286 17 6 -0.000001400 -0.000001087 0.000000393 18 6 -0.000001739 -0.000001057 0.000000206 19 6 -0.000001629 -0.000000721 -0.000000074 20 6 -0.000001258 -0.000000425 -0.000000224 21 6 -0.000000179 0.000000040 -0.000000122 22 6 0.000000340 0.000000123 0.000000015 23 6 0.000001202 0.000000248 0.000000438 24 6 0.000000944 0.000000262 0.000000225 25 6 0.000001207 0.000000332 0.000000295 26 6 0.000001722 0.000000449 0.000000469 27 6 0.000001961 0.000000511 0.000000480 28 6 0.000001667 0.000000540 0.000000356 29 6 0.000001160 0.000000424 0.000000152 30 6 0.000000922 0.000000358 0.000000155 31 6 0.000001907 0.000000601 0.000000367 32 1 -0.000001848 -0.000000103 -0.000000913 33 1 -0.000000324 0.000000182 -0.000000387 34 1 -0.000000700 -0.000000753 0.000000439 35 1 -0.000002030 -0.000001320 0.000000344 36 1 -0.000000411 0.000000052 -0.000000305 37 1 0.000001566 0.000000283 0.000000565 38 1 0.000001951 0.000000460 0.000000575 39 1 0.000002347 0.000000602 0.000000638 40 1 0.000000940 0.000000418 0.000000056 41 1 0.000000534 0.000000266 -0.000000001 42 1 -0.000000789 0.000000348 -0.000000826 43 1 -0.000000230 0.000000511 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000012 Search for a local minimum. Step number 202 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 2.00D-11 DEPred=-2.29D-12 R=-8.75D+00 Trust test=-8.75D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.95137510D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00002 0.00002 -3.08995 D80 0.05222 0.00000 0.00000 0.00002 0.00002 0.05224 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06226 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.063409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353510 7.414130 1.484361 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733465 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439315 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538522 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908249 0.477495 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315131 9.996492 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182151 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636976 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465749 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011934 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006298 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630332 11 C 7.249719 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632860 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424637 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958027 9.442701 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087974 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228373 9.035948 9.010424 41 H 4.961147 9.336996 5.951454 6.592922 6.603452 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041971 6.829450 13.631754 19 C 5.862075 4.229972 4.607096 6.128162 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966728 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715362 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717250 5.599461 6.054673 7.747347 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128191 10.552210 9.423929 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384102 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318301 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064046 10.956021 8.696540 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691426 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016377 9.044150 6.719624 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400713 7.402348 26 C 8.937733 9.958506 10.299226 9.716199 8.710706 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262437 11.340564 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590064 11.849700 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133475 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041168 12.021422 12.331932 11.749532 10.791338 40 H 9.894611 10.590918 10.412864 9.552587 8.817901 41 H 7.491140 8.275767 8.192070 7.338495 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126755 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432060 10.739868 9.370670 34 H 8.925891 10.206845 10.590852 9.772326 8.428682 35 H 11.131300 12.154818 12.072756 10.946684 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463147 9.570177 8.548670 7.261375 43 H 7.728324 8.978115 9.333049 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976956 5.218759 3.846250 0.000000 35 H 13.277895 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232787 6.964321 10.051241 38 H 4.576851 12.497787 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015872 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679021 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961398341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2027 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1693. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000786 0.000000116 0.000000363 2 9 -0.000001446 -0.000001366 0.000000711 3 9 -0.000001184 -0.000000073 -0.000000550 4 8 -0.000000099 -0.000000102 0.000000053 5 1 -0.000000087 -0.000000361 0.000000345 6 7 -0.000001072 0.000000015 -0.000000621 7 7 -0.000001330 0.000000078 -0.000000833 8 7 -0.000000850 0.000000154 -0.000000664 9 7 0.000000479 0.000000137 0.000000061 10 7 0.000002106 0.000000666 0.000000376 11 6 -0.000001493 -0.000000031 -0.000000796 12 6 -0.000000708 0.000000128 -0.000000532 13 6 -0.000000586 0.000000267 -0.000000606 14 6 -0.000000428 -0.000000018 -0.000000163 15 6 -0.000000866 -0.000000520 0.000000003 16 6 -0.000000947 -0.000000714 0.000000295 17 6 -0.000001384 -0.000001059 0.000000414 18 6 -0.000001774 -0.000001167 0.000000184 19 6 -0.000001695 -0.000000509 -0.000000135 20 6 -0.000001217 -0.000000521 -0.000000197 21 6 -0.000000195 0.000000023 -0.000000145 22 6 0.000000280 0.000000127 0.000000082 23 6 0.000001174 0.000000243 0.000000343 24 6 0.000000972 0.000000289 0.000000224 25 6 0.000001213 0.000000354 0.000000274 26 6 0.000001724 0.000000457 0.000000421 27 6 0.000001950 0.000000465 0.000000483 28 6 0.000001686 0.000000487 0.000000296 29 6 0.000001176 0.000000473 0.000000117 30 6 0.000000949 0.000000301 0.000000109 31 6 0.000001862 0.000000668 0.000000542 32 1 -0.000001847 -0.000000106 -0.000000913 33 1 -0.000000324 0.000000176 -0.000000377 34 1 -0.000000707 -0.000000748 0.000000452 35 1 -0.000002032 -0.000001316 0.000000353 36 1 -0.000000411 0.000000060 -0.000000300 37 1 0.000001568 0.000000296 0.000000544 38 1 0.000001930 0.000000463 0.000000582 39 1 0.000002332 0.000000605 0.000000646 40 1 0.000000947 0.000000433 0.000000072 41 1 0.000000544 0.000000269 0.000000012 42 1 -0.000000775 0.000000354 -0.000000833 43 1 -0.000000221 0.000000506 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000025 Search for a local minimum. Step number 203 out of a maximum of 236 All quantities 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= -7.28D-12 DEPred=-1.06D-12 R= 6.84D+00 Trust test= 6.84D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.72268420D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02085 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05733 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00004 -0.00004 -3.08999 D80 0.05224 -0.00000 0.00000 -0.00004 -0.00004 0.05220 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-4.709262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199678 5.353761 7.722904 2 9 0 -0.353522 7.414112 1.484379 3 9 0 2.963309 10.151450 4.811897 4 8 0 2.740275 5.924219 5.048015 5 1 0 1.794830 5.733459 4.986841 6 7 0 5.151505 6.093405 1.618924 7 7 0 4.904627 8.153378 2.518818 8 7 0 4.749090 7.200257 3.462766 9 7 0 1.888315 7.724065 8.746886 10 7 0 -0.113418 9.155269 15.937386 11 6 0 5.144338 7.439324 1.434989 12 6 0 4.894517 5.982187 2.908585 13 6 0 4.423722 7.547766 4.821985 14 6 0 2.926509 7.315734 5.137599 15 6 0 2.019884 8.094270 4.129285 16 6 0 1.196833 7.390918 3.244513 17 6 0 0.432052 8.102551 2.332738 18 6 0 0.409437 9.498741 2.320014 19 6 0 1.253616 10.187266 3.171578 20 6 0 2.052426 9.486097 4.033087 21 6 0 2.575589 7.839579 6.472955 22 6 0 2.212807 7.118831 7.595198 23 6 0 1.762087 5.501671 9.342432 24 6 0 1.641634 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062494 6.428581 12.129249 27 6 0 0.707174 6.896655 13.383990 28 6 0 0.552437 8.273066 13.593223 29 6 0 0.757204 9.172979 12.538528 30 6 0 1.111759 8.694498 11.288483 31 6 0 0.185242 8.759837 14.886357 32 1 0 5.327072 7.908258 0.477486 33 1 0 4.806023 5.068103 3.477525 34 1 0 1.175387 6.308204 3.204905 35 1 0 -0.315155 9.996474 1.675672 36 1 0 2.591970 8.917316 6.599776 37 1 0 1.604533 4.619034 9.947618 38 1 0 1.182072 5.359790 11.989191 39 1 0 0.550246 6.202916 14.202494 40 1 0 0.637047 10.238036 12.704110 41 1 0 1.271631 9.382213 10.465764 42 1 0 4.678252 8.595888 4.964098 43 1 0 5.011946 6.930227 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048622 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791794 4.439285 4.573248 0.966435 0.000000 6 N 6.820479 5.662834 5.608120 4.195393 4.768615 7 N 6.499009 5.409687 3.608216 4.006296 4.649514 8 N 5.296963 5.476897 3.703878 2.859480 3.633449 9 N 2.600736 7.606965 4.746783 4.200824 4.255490 10 N 9.342355 14.559488 11.585988 11.711603 11.630333 11 C 7.249722 5.498139 4.849332 4.596631 5.171540 12 C 5.552904 5.623227 4.973421 3.036657 3.740197 13 C 4.263257 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363895 2.464173 2.521801 16 C 5.021125 2.345679 3.632859 2.790348 2.478000 17 C 6.303510 1.345655 4.092857 4.176811 3.809728 18 C 7.041097 2.371933 3.627365 5.064780 4.817533 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071562 1.370747 3.766987 3.880503 21 C 2.807663 5.800569 2.873010 2.392943 2.693299 22 C 1.769733 6.634406 4.184112 2.862422 2.982866 23 C 1.684113 8.359559 6.602206 4.424637 4.361877 24 C 2.559647 8.498665 6.067834 4.892954 4.870500 25 C 3.989777 9.719739 7.073190 6.352115 6.306129 26 C 4.675928 10.783767 8.427128 7.294738 7.213425 27 C 6.054419 11.957992 9.442701 8.635253 8.546820 28 C 6.759911 12.173030 9.297974 9.128214 9.058861 29 C 6.313272 11.248179 8.094760 8.402071 8.362712 30 C 5.005742 9.995344 6.891815 7.019256 6.996073 31 C 8.183787 13.480143 10.542722 10.552814 10.476171 32 H 8.294705 5.790265 5.422768 5.614060 6.127052 33 H 4.989777 6.008102 5.569251 2.732524 3.433367 34 H 4.729952 2.553586 4.533170 2.448137 1.972140 35 H 8.027963 2.589722 4.539631 6.106686 5.795617 36 H 3.756891 6.091209 2.203972 3.374698 3.657040 37 H 2.417307 9.125396 7.670041 5.196106 5.087972 38 H 4.385973 10.813388 8.811717 7.136280 7.039035 39 H 6.739940 12.807586 10.468864 9.416920 9.311158 40 H 7.149152 11.611982 8.228366 9.035948 9.010434 41 H 4.961147 9.337014 5.951447 6.592923 6.603465 42 H 4.926026 6.230874 2.320338 3.301608 4.063021 43 H 3.913074 6.722327 3.879937 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933346 6.031610 0.000000 10 N 15.559974 14.361146 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314242 13 C 3.592274 2.429530 1.440174 4.675919 12.112879 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484688 3.304368 2.948232 4.634285 12.046076 16 C 4.468278 3.854311 3.564059 5.555650 12.881721 17 C 5.178748 4.476733 4.552792 6.588266 13.656214 18 C 5.880055 4.696409 5.041974 6.829439 13.631734 19 C 5.862079 4.229974 4.607099 6.128154 12.880204 20 C 5.190648 3.493451 3.580828 5.035037 12.104242 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455229 7.966732 6.810129 2.304266 7.769151 24 C 8.866281 8.018655 7.000688 1.337840 6.855097 25 C 10.289011 9.327623 8.364665 2.436104 5.384586 26 C 11.282699 10.492726 9.449571 3.714921 4.829028 27 C 12.602145 11.715371 10.717273 4.856175 3.506357 28 C 13.011003 11.899510 11.017666 5.056971 2.591668 29 C 12.166816 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582804 14.005497 34 H 4.286140 4.216944 3.692371 5.764241 13.110410 35 H 6.717256 5.599466 6.054677 7.747334 14.287925 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171801 8.863931 7.655341 3.341183 7.707536 38 H 11.128209 10.552228 9.423951 4.074447 5.627806 39 H 13.398874 12.620350 11.574400 5.819621 3.488078 40 H 12.666477 11.238247 10.561223 4.852354 3.491369 41 H 10.204718 8.823982 8.117613 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977835 3.228980 2.076943 4.571164 11.834268 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342754 3.971176 3.595251 2.565387 1.398191 17 C 4.842670 4.974046 4.736831 3.835185 2.397678 18 C 5.238678 5.729617 5.116703 4.363480 2.799918 19 C 5.069975 5.568485 4.443015 3.861284 2.425903 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829697 5.517959 3.572512 2.566697 3.605725 23 C 8.815996 7.171988 5.630742 4.725180 5.827944 24 C 9.020056 7.602980 5.681665 4.787967 5.746608 25 C 10.384105 9.028335 7.001460 6.157608 7.021809 26 C 11.491312 9.995215 8.120747 7.290045 8.227426 27 C 12.757803 11.318313 9.356527 8.550090 9.423749 28 C 13.023185 11.758541 9.614964 8.834607 9.578700 29 C 12.064041 10.956018 8.696534 7.932780 8.571659 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397072 13.166611 10.987511 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164739 34 H 4.490502 3.745133 3.834468 2.795864 2.181212 35 H 6.033490 6.691431 6.192932 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641012 7.888610 6.541973 5.670634 6.789902 38 H 11.463647 9.829905 8.164826 7.335741 8.364056 39 H 13.625108 12.102637 10.237500 9.437019 10.354062 40 H 12.455583 11.497417 9.149008 8.428142 8.946261 41 H 10.016366 9.044139 6.719607 5.949647 6.509197 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969099 4.261261 2.989595 22 C 4.476013 5.642010 6.061656 5.468433 4.279989 23 C 6.408853 7.594036 8.192715 7.764843 6.644479 24 C 6.519514 7.596141 7.962530 7.366983 6.288564 25 C 7.823651 8.809539 9.055686 8.400701 7.402341 26 C 8.937711 9.958476 10.299197 9.716178 8.710695 27 C 10.163319 11.120253 11.369743 10.743374 9.795627 28 C 10.406212 11.262419 11.340545 10.619158 9.752826 29 C 9.473529 10.266922 10.229619 9.434774 8.609191 30 C 8.149357 9.000987 9.031805 8.254250 7.358822 31 C 11.765619 12.573236 12.590044 11.849684 11.036634 32 H 4.998295 5.238409 5.487047 5.389347 5.084799 33 H 4.298374 5.445184 6.348256 6.238512 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839201 3.893137 2.683750 37 H 7.265066 8.455530 9.133462 8.777418 7.672717 38 H 8.977477 10.066397 10.546130 10.052858 9.004639 39 H 11.041141 12.021385 12.331895 11.749506 10.791324 40 H 9.894615 10.590924 10.412867 9.552586 8.817899 41 H 7.491150 8.275780 8.192082 7.338501 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158409 5.493571 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853327 10.012246 11.356742 33 H 4.650646 5.280671 6.621983 7.226283 8.671584 34 H 3.871153 4.583451 6.218034 6.559859 7.927879 35 H 6.001876 7.050688 9.126740 8.863397 9.893399 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774750 3.498384 5.227469 5.401935 6.716466 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495585 13.745714 13.962550 12.959628 11.630335 33 H 9.524559 10.875762 11.432066 10.739866 9.370666 34 H 8.925869 10.206824 10.590840 9.772325 8.428682 35 H 11.131264 12.154782 12.072732 10.946677 9.804966 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313262 9.463162 9.570182 8.548664 7.261367 43 H 7.728348 8.978137 9.333058 8.520561 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850757 4.163917 0.000000 34 H 11.976944 5.218763 3.846257 0.000000 35 H 13.277871 6.134413 7.332256 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819171 37 H 6.599377 10.693909 7.232793 6.964311 10.051226 38 H 4.576851 12.497803 9.255623 8.835339 11.406542 39 H 2.671842 14.632229 11.594154 11.015846 13.117213 40 H 2.674210 13.300922 11.368308 10.294089 11.072103 41 H 4.594478 10.880480 8.940859 7.885358 8.953263 42 H 10.893358 4.585138 3.830339 4.538538 6.140805 43 H 10.707472 5.131678 2.760711 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609810 2.212513 0.000000 39 H 8.326940 4.660920 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078036 8.488083 10.397823 8.884581 43 H 3.317051 6.056965 7.692586 9.801941 9.050145 41 42 43 41 H 0.000000 42 H 6.518567 0.000000 43 H 6.678999 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962834840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000035 -0.000020 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2442 2008. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000736 0.000000101 0.000000196 2 9 -0.000001443 -0.000001346 0.000000738 3 9 -0.000001248 -0.000000113 -0.000000614 4 8 -0.000000110 -0.000000148 0.000000106 5 1 -0.000000052 -0.000000344 0.000000375 6 7 -0.000001125 0.000000003 -0.000000584 7 7 -0.000001374 0.000000072 -0.000000847 8 7 -0.000000866 0.000000176 -0.000000611 9 7 0.000000453 0.000000214 0.000000063 10 7 0.000002093 0.000000689 0.000000436 11 6 -0.000001422 -0.000000006 -0.000000805 12 6 -0.000000686 0.000000094 -0.000000570 13 6 -0.000000522 0.000000274 -0.000000639 14 6 -0.000000400 -0.000000101 -0.000000161 15 6 -0.000000920 -0.000000267 -0.000000081 16 6 -0.000000988 -0.000000779 0.000000288 17 6 -0.000001407 -0.000001067 0.000000369 18 6 -0.000001687 -0.000000952 0.000000259 19 6 -0.000001629 -0.000000962 -0.000000075 20 6 -0.000001281 -0.000000318 -0.000000243 21 6 -0.000000168 0.000000046 -0.000000144 22 6 0.000000351 0.000000117 0.000000013 23 6 0.000001207 0.000000238 0.000000484 24 6 0.000000931 0.000000234 0.000000248 25 6 0.000001203 0.000000336 0.000000304 26 6 0.000001716 0.000000450 0.000000492 27 6 0.000001959 0.000000541 0.000000492 28 6 0.000001661 0.000000555 0.000000377 29 6 0.000001152 0.000000404 0.000000177 30 6 0.000000916 0.000000374 0.000000174 31 6 0.000001928 0.000000570 0.000000287 32 1 -0.000001848 -0.000000103 -0.000000911 33 1 -0.000000324 0.000000183 -0.000000386 34 1 -0.000000695 -0.000000759 0.000000437 35 1 -0.000002022 -0.000001334 0.000000350 36 1 -0.000000411 0.000000066 -0.000000307 37 1 0.000001561 0.000000265 0.000000578 38 1 0.000001960 0.000000452 0.000000573 39 1 0.000002354 0.000000606 0.000000634 40 1 0.000000936 0.000000412 0.000000051 41 1 0.000000530 0.000000270 -0.000000011 42 1 -0.000000792 0.000000349 -0.000000823 43 1 -0.000000229 0.000000507 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000830 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 0.000000026 Search for a local minimum. Step number 204 out of a maximum of 236 All quantities 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= 9.09D-12 DEPred=-4.71D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-8.86738071D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02085 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05733 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08999 0.00000 0.00000 0.00004 0.00004 -3.08995 D80 0.05220 0.00000 0.00000 0.00004 0.00004 0.05224 D81 0.06222 0.00000 0.00000 0.00004 0.00004 0.06226 D82 -3.07877 0.00000 0.00000 0.00004 0.00004 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.765707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199662 5.353761 7.722901 2 9 0 -0.353511 7.414129 1.484362 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253632 10.187274 3.171569 20 6 0 2.052434 9.486102 4.033083 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067518 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707220 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538523 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908250 0.477495 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204896 35 1 0 -0.315130 9.996491 1.675654 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182151 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636977 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465750 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439289 4.573249 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195395 4.768619 7 N 6.499006 5.409683 3.608217 4.006298 4.649518 8 N 5.296960 5.476892 3.703879 2.859481 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585992 11.711602 11.630332 11 C 7.249720 5.498133 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036658 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982864 23 C 1.684113 8.359573 6.602207 4.424636 4.361878 24 C 2.559647 8.498679 6.067835 4.892953 4.870499 25 C 3.989777 9.719756 7.073192 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958026 9.442702 8.635253 8.546826 28 C 6.759910 12.173050 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362706 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422768 5.614062 6.127057 33 H 4.989773 6.008095 5.569252 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972145 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125410 7.670042 5.196106 5.087973 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228374 9.035948 9.010424 41 H 4.961147 9.336997 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429529 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854309 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880049 4.696405 5.041970 6.829450 13.631755 19 C 5.862074 4.229971 4.607096 6.128162 12.880221 20 C 5.190647 3.493450 3.580827 5.035042 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838304 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715361 10.717261 4.856175 3.506357 28 C 13.011000 11.899507 11.017663 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216942 3.692367 5.764248 13.110422 35 H 6.717249 5.599461 6.054672 7.747347 14.287951 36 H 6.271729 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128192 10.552210 9.423930 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971171 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318302 9.356514 8.550089 9.423761 28 C 13.023182 11.758537 9.614959 8.834608 9.578708 29 C 12.064046 10.956021 8.696540 7.932782 8.571663 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846482 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497427 9.149020 8.428145 8.946261 41 H 10.016377 9.044151 6.719624 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962544 7.366992 6.288570 25 C 7.823662 8.809554 9.055703 8.400713 7.402348 26 C 8.937732 9.958505 10.299226 9.716199 8.710707 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262437 11.340565 10.619173 9.752835 29 C 9.473531 10.266926 10.229625 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254254 7.358826 31 C 11.765632 12.573255 12.590064 11.849700 11.036644 32 H 4.998292 5.238405 5.487041 5.389342 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265075 8.455543 9.133474 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041167 12.021422 12.331932 11.749532 10.791338 40 H 9.894612 10.590919 10.412865 9.552587 8.817902 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871155 4.583456 6.218043 6.559869 7.927889 35 H 6.001880 7.050696 9.126755 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630340 33 H 9.524546 10.875750 11.432061 10.739869 9.370671 34 H 8.925890 10.206844 10.590851 9.772326 8.428682 35 H 11.131300 12.154819 12.072756 10.946685 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570176 8.548670 7.261375 43 H 7.728324 8.978115 9.333050 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976956 5.218760 3.846250 0.000000 35 H 13.277896 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964321 10.051241 38 H 4.576851 12.497788 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015872 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072100 41 H 4.594478 10.880492 8.940870 7.885347 8.953251 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760712 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679022 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961336351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000035 0.000020 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2451 2226. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 0.000000131 0.000000355 2 9 -0.000001446 -0.000001368 0.000000708 3 9 -0.000001195 -0.000000102 -0.000000558 4 8 -0.000000094 -0.000000086 0.000000031 5 1 -0.000000095 -0.000000360 0.000000339 6 7 -0.000001053 0.000000013 -0.000000637 7 7 -0.000001315 0.000000081 -0.000000830 8 7 -0.000000843 0.000000149 -0.000000691 9 7 0.000000493 0.000000201 0.000000041 10 7 0.000002097 0.000000676 0.000000403 11 6 -0.000001516 -0.000000032 -0.000000786 12 6 -0.000000719 0.000000136 -0.000000515 13 6 -0.000000607 0.000000271 -0.000000600 14 6 -0.000000427 -0.000000034 -0.000000186 15 6 -0.000000870 -0.000000490 0.000000008 16 6 -0.000000941 -0.000000732 0.000000294 17 6 -0.000001371 -0.000001018 0.000000417 18 6 -0.000001721 -0.000001061 0.000000236 19 6 -0.000001702 -0.000000755 -0.000000134 20 6 -0.000001247 -0.000000401 -0.000000234 21 6 -0.000000186 0.000000048 -0.000000177 22 6 0.000000257 0.000000086 0.000000087 23 6 0.000001151 0.000000222 0.000000340 24 6 0.000000973 0.000000254 0.000000282 25 6 0.000001213 0.000000372 0.000000269 26 6 0.000001720 0.000000440 0.000000443 27 6 0.000001937 0.000000545 0.000000511 28 6 0.000001673 0.000000500 0.000000340 29 6 0.000001159 0.000000437 0.000000187 30 6 0.000000946 0.000000318 0.000000113 31 6 0.000001903 0.000000619 0.000000408 32 1 -0.000001846 -0.000000109 -0.000000913 33 1 -0.000000326 0.000000175 -0.000000373 34 1 -0.000000711 -0.000000749 0.000000459 35 1 -0.000002035 -0.000001333 0.000000357 36 1 -0.000000413 0.000000074 -0.000000293 37 1 0.000001563 0.000000275 0.000000556 38 1 0.000001935 0.000000453 0.000000578 39 1 0.000002344 0.000000605 0.000000630 40 1 0.000000946 0.000000421 0.000000057 41 1 0.000000541 0.000000272 0.000000001 42 1 -0.000000774 0.000000355 -0.000000835 43 1 -0.000000219 0.000000502 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000015 Search for a local minimum. Step number 205 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.05D-11 DEPred=-4.77D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.26790214D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 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-3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.773862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353517 7.414119 1.484372 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733461 4.986840 6 7 0 5.151504 6.093402 1.618926 7 7 0 4.904629 8.153375 2.518821 8 7 0 4.749089 7.200253 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894514 5.982184 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432056 8.102556 2.332733 18 6 0 0.409443 9.498746 2.320009 19 6 0 1.253622 10.187269 3.171575 20 6 0 2.052429 9.486099 4.033086 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062511 6.428581 12.129254 27 6 0 0.707192 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757189 9.172977 12.538526 30 6 0 1.111743 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908254 0.477489 33 1 0 4.806016 5.068099 3.477526 34 1 0 1.175386 6.308208 3.204901 35 1 0 -0.315145 9.996481 1.675666 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182103 5.359792 11.989199 39 1 0 0.550278 6.202917 14.202503 40 1 0 0.637019 10.238033 12.704104 41 1 0 1.271602 9.382210 10.465758 42 1 0 4.678252 8.595885 4.964100 43 1 0 5.011942 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342355 14.559496 11.585990 11.711603 11.630332 11 C 7.249721 5.498137 4.849333 4.596632 5.171542 12 C 5.552903 5.623225 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783781 8.427129 7.294738 7.213428 27 C 6.054419 11.958006 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362710 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183787 13.480151 10.542723 10.552814 10.476171 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989775 6.008100 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196107 5.087973 38 H 4.385973 10.813407 8.811717 7.136280 7.039040 39 H 6.739940 12.807604 10.468864 9.416920 9.311161 40 H 7.149152 11.611979 8.228369 9.035948 9.010430 41 H 4.961147 9.337007 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675918 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881725 17 C 5.178746 4.476731 4.552790 6.588270 13.656221 18 C 5.880053 4.696408 5.041973 6.829443 13.631741 19 C 5.862078 4.229973 4.607097 6.128157 12.880210 20 C 5.190648 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810127 2.304266 7.769151 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436104 5.384585 26 C 11.282695 10.492722 9.449566 3.714921 4.829028 27 C 12.602142 11.715368 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891985 10.109217 4.213706 3.508636 30 C 10.797483 9.570044 8.758128 2.829223 4.829665 31 C 14.415213 13.251279 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717254 5.599464 6.054675 7.747339 14.287934 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128202 10.552221 9.423943 4.074446 5.627806 39 H 13.398869 12.620345 11.574394 5.819621 3.488078 40 H 12.666480 11.238252 10.561227 4.852355 3.491369 41 H 10.204722 8.823987 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815994 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021811 26 C 11.491308 9.995210 8.120741 7.290045 8.227430 27 C 12.757799 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696536 7.932781 8.571660 30 C 10.720473 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463640 9.829897 8.164816 7.335739 8.364062 39 H 13.625103 12.102630 10.237492 9.437018 10.354068 40 H 12.455586 11.497421 9.149013 8.428143 8.946261 41 H 10.016370 9.044143 6.719614 5.949649 6.509196 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366986 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958488 10.299208 9.716186 8.710700 27 C 10.163328 11.120265 11.369754 10.743382 9.795631 28 C 10.406216 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765624 12.573243 12.590051 11.849690 11.036638 32 H 4.998294 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265070 8.455536 9.133467 8.777422 7.672719 38 H 8.977489 10.066412 10.546145 10.052868 9.004644 39 H 11.041151 12.021400 12.331909 11.749516 10.791330 40 H 9.894614 10.590921 10.412866 9.552586 8.817900 41 H 7.491146 8.275775 8.192077 7.338499 6.480723 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126747 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103113 5.912485 7.107364 43 H 2.774749 3.498382 5.227465 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745711 13.962549 12.959630 11.630337 33 H 9.524554 10.875757 11.432064 10.739867 9.370668 34 H 8.925878 10.206832 10.590845 9.772325 8.428682 35 H 11.131278 12.154796 12.072741 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570180 8.548666 7.261370 43 H 7.728339 8.978129 9.333055 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218761 3.846254 0.000000 35 H 13.277880 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232791 6.964315 10.051232 38 H 4.576851 12.497797 9.255614 8.835350 11.406560 39 H 2.671842 14.632224 11.594147 11.015856 13.117231 40 H 2.674210 13.300926 11.368311 10.294087 11.072101 41 H 4.594478 10.880485 8.940863 7.885353 8.953258 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078034 8.488072 10.397815 8.884587 43 H 3.317051 6.056962 7.692571 9.801929 9.050150 41 42 43 41 H 0.000000 42 H 6.518575 0.000000 43 H 6.679008 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962135655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000021 -0.000012 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= 37128972. 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 2945 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 0.000000117 0.000000264 2 9 -0.000001452 -0.000001361 0.000000719 3 9 -0.000001198 -0.000000075 -0.000000566 4 8 -0.000000110 -0.000000120 0.000000096 5 1 -0.000000058 -0.000000353 0.000000367 6 7 -0.000001107 0.000000003 -0.000000612 7 7 -0.000001367 0.000000057 -0.000000823 8 7 -0.000000857 0.000000171 -0.000000644 9 7 0.000000457 0.000000177 0.000000073 10 7 0.000002097 0.000000681 0.000000419 11 6 -0.000001438 -0.000000010 -0.000000809 12 6 -0.000000700 0.000000122 -0.000000528 13 6 -0.000000533 0.000000265 -0.000000624 14 6 -0.000000417 -0.000000075 -0.000000180 15 6 -0.000000908 -0.000000379 -0.000000059 16 6 -0.000000966 -0.000000737 0.000000292 17 6 -0.000001381 -0.000001076 0.000000413 18 6 -0.000001737 -0.000001058 0.000000210 19 6 -0.000001641 -0.000000728 -0.000000089 20 6 -0.000001283 -0.000000446 -0.000000240 21 6 -0.000000177 0.000000040 -0.000000123 22 6 0.000000332 0.000000111 0.000000028 23 6 0.000001198 0.000000240 0.000000428 24 6 0.000000950 0.000000263 0.000000216 25 6 0.000001207 0.000000336 0.000000293 26 6 0.000001721 0.000000443 0.000000481 27 6 0.000001959 0.000000532 0.000000489 28 6 0.000001666 0.000000534 0.000000359 29 6 0.000001155 0.000000416 0.000000167 30 6 0.000000921 0.000000367 0.000000153 31 6 0.000001913 0.000000597 0.000000352 32 1 -0.000001847 -0.000000103 -0.000000916 33 1 -0.000000324 0.000000181 -0.000000386 34 1 -0.000000701 -0.000000746 0.000000441 35 1 -0.000002030 -0.000001323 0.000000346 36 1 -0.000000410 0.000000055 -0.000000305 37 1 0.000001566 0.000000282 0.000000565 38 1 0.000001951 0.000000458 0.000000573 39 1 0.000002349 0.000000604 0.000000633 40 1 0.000000940 0.000000417 0.000000053 41 1 0.000000534 0.000000266 -0.000000002 42 1 -0.000000789 0.000000345 -0.000000826 43 1 -0.000000229 0.000000512 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000010 Search for a local minimum. Step number 206 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.18D-11 DEPred=-1.77D-12 R= 6.67D+00 Trust test= 6.67D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.91831223D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 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D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.322457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353761 7.722902 2 9 0 -0.353511 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740260 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062534 6.428582 12.129260 27 6 0 0.707217 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757169 9.172975 12.538523 30 6 0 1.111721 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908250 0.477494 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315132 9.996490 1.675656 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182145 5.359794 11.989209 39 1 0 0.550322 6.202919 14.202514 40 1 0 0.636982 10.238030 12.704098 41 1 0 1.271562 9.382208 10.465751 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499007 5.409683 3.608217 4.006298 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559508 11.585991 11.711602 11.630332 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719755 7.073191 6.352114 6.306129 26 C 4.675927 10.783799 8.427128 7.294737 7.213431 27 C 6.054418 11.958024 9.442702 8.635253 8.546825 28 C 6.759910 12.173049 9.297977 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480162 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614062 6.127056 33 H 4.989773 6.008096 5.569252 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813432 8.811714 7.136279 7.039046 39 H 6.739939 12.807627 10.468863 9.416920 9.311166 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951454 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552788 6.588275 13.656231 18 C 5.880050 4.696406 5.041971 6.829449 13.631753 19 C 5.862075 4.229972 4.607096 6.128161 12.880219 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602136 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747346 14.287949 36 H 6.271730 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423931 4.074445 5.627806 39 H 13.398861 12.620337 11.574384 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823995 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491303 9.995203 8.120733 7.290044 8.227436 27 C 12.757795 11.318302 9.356515 8.550089 9.423760 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463631 9.829887 8.164803 7.335737 8.364069 39 H 13.625096 12.102622 10.237482 9.437017 10.354075 40 H 12.455592 11.497426 9.149019 8.428145 8.946261 41 H 10.016377 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969102 4.261263 2.989596 22 C 4.476019 5.642016 6.061663 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288570 25 C 7.823661 8.809553 9.055701 8.400712 7.402347 26 C 8.937731 9.958503 10.299224 9.716197 8.710706 27 C 10.163339 11.120280 11.369770 10.743393 9.795637 28 C 10.406223 11.262435 11.340563 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765630 12.573253 12.590062 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133473 8.777426 7.672722 38 H 8.977504 10.066433 10.546165 10.052881 9.004651 39 H 11.041165 12.021419 12.331929 11.749530 10.791337 40 H 9.894612 10.590919 10.412864 9.552587 8.817901 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871154 4.583456 6.218043 6.559868 7.927889 35 H 6.001879 7.050696 9.126754 8.863412 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925889 10.206843 10.590851 9.772326 8.428682 35 H 11.131297 12.154816 12.072754 10.946684 9.804969 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978117 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277893 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964320 10.051240 38 H 4.576851 12.497789 9.255603 8.835366 11.406584 39 H 2.671842 14.632218 11.594138 11.015870 13.117255 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885347 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333042 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488057 10.397803 8.884595 43 H 3.317052 6.056957 7.692551 9.801913 9.050159 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679020 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961465812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000019 0.000011 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2904 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 0.000000127 0.000000326 2 9 -0.000001450 -0.000001368 0.000000707 3 9 -0.000001207 -0.000000100 -0.000000570 4 8 -0.000000097 -0.000000104 0.000000047 5 1 -0.000000086 -0.000000356 0.000000347 6 7 -0.000001068 0.000000008 -0.000000628 7 7 -0.000001330 0.000000073 -0.000000828 8 7 -0.000000845 0.000000156 -0.000000682 9 7 0.000000485 0.000000192 0.000000046 10 7 0.000002098 0.000000677 0.000000405 11 6 -0.000001495 -0.000000019 -0.000000792 12 6 -0.000000715 0.000000130 -0.000000514 13 6 -0.000000589 0.000000269 -0.000000610 14 6 -0.000000425 -0.000000038 -0.000000175 15 6 -0.000000875 -0.000000454 -0.000000007 16 6 -0.000000947 -0.000000737 0.000000299 17 6 -0.000001381 -0.000001032 0.000000409 18 6 -0.000001729 -0.000001062 0.000000225 19 6 -0.000001684 -0.000000740 -0.000000117 20 6 -0.000001242 -0.000000412 -0.000000227 21 6 -0.000000184 0.000000045 -0.000000168 22 6 0.000000278 0.000000096 0.000000071 23 6 0.000001167 0.000000230 0.000000369 24 6 0.000000964 0.000000254 0.000000269 25 6 0.000001211 0.000000363 0.000000274 26 6 0.000001720 0.000000446 0.000000450 27 6 0.000001943 0.000000540 0.000000503 28 6 0.000001672 0.000000510 0.000000344 29 6 0.000001160 0.000000429 0.000000180 30 6 0.000000942 0.000000324 0.000000124 31 6 0.000001903 0.000000614 0.000000399 32 1 -0.000001846 -0.000000107 -0.000000914 33 1 -0.000000325 0.000000175 -0.000000378 34 1 -0.000000708 -0.000000753 0.000000452 35 1 -0.000002032 -0.000001329 0.000000356 36 1 -0.000000412 0.000000069 -0.000000294 37 1 0.000001563 0.000000277 0.000000558 38 1 0.000001939 0.000000453 0.000000577 39 1 0.000002344 0.000000604 0.000000633 40 1 0.000000944 0.000000422 0.000000057 41 1 0.000000540 0.000000271 -0.000000000 42 1 -0.000000777 0.000000354 -0.000000832 43 1 -0.000000221 0.000000504 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000009 Search for a local minimum. Step number 207 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -2.00D-11 DEPred=-1.32D-12 R= 1.51D+01 Trust test= 1.51D+01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.08473296D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00001 -0.00001 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00001 -0.00001 0.05222 D81 0.06226 -0.00000 0.00000 -0.00001 -0.00001 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00001 -0.00001 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 0.000009 0.000004 NO Predicted change in Energy=-6.540607D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171573 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129256 27 6 0 0.707200 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908253 0.477491 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182116 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271589 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054418 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422768 5.614061 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196106 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951451 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666482 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102628 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958493 10.299213 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262429 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358824 31 C 11.765626 12.573246 12.590054 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265071 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066419 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749520 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131284 12.154802 12.072745 10.946681 9.804968 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218761 3.846254 0.000000 35 H 13.277884 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497794 9.255611 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117238 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953256 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801924 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961929564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000013 -0.000007 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3206 1120. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2506 2429. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 0.000000096 0.000000185 2 9 -0.000001433 -0.000001337 0.000000747 3 9 -0.000001191 -0.000000095 -0.000000571 4 8 -0.000000059 -0.000000097 0.000000090 5 1 -0.000000110 -0.000000362 0.000000367 6 7 -0.000001101 0.000000015 -0.000000617 7 7 -0.000001358 0.000000059 -0.000000831 8 7 -0.000000853 0.000000181 -0.000000652 9 7 0.000000453 0.000000317 0.000000091 10 7 0.000002104 0.000000671 0.000000392 11 6 -0.000001447 -0.000000017 -0.000000798 12 6 -0.000000701 0.000000119 -0.000000538 13 6 -0.000000574 0.000000256 -0.000000645 14 6 -0.000000364 -0.000000071 -0.000000312 15 6 -0.000000954 -0.000000316 -0.000000085 16 6 -0.000000977 -0.000000769 0.000000294 17 6 -0.000001348 -0.000000938 0.000000404 18 6 -0.000001584 -0.000000774 0.000000368 19 6 -0.000001714 -0.000001438 -0.000000154 20 6 -0.000001399 -0.000000153 -0.000000344 21 6 -0.000000132 0.000000074 -0.000000245 22 6 0.000000291 0.000000007 0.000000112 23 6 0.000001171 0.000000226 0.000000501 24 6 0.000000939 0.000000172 0.000000304 25 6 0.000001204 0.000000368 0.000000296 26 6 0.000001727 0.000000446 0.000000460 27 6 0.000001968 0.000000452 0.000000486 28 6 0.000001680 0.000000500 0.000000317 29 6 0.000001164 0.000000475 0.000000101 30 6 0.000000932 0.000000331 0.000000116 31 6 0.000001865 0.000000663 0.000000521 32 1 -0.000001846 -0.000000107 -0.000000909 33 1 -0.000000326 0.000000172 -0.000000379 34 1 -0.000000701 -0.000000752 0.000000446 35 1 -0.000002004 -0.000001372 0.000000378 36 1 -0.000000415 0.000000134 -0.000000287 37 1 0.000001557 0.000000250 0.000000583 38 1 0.000001965 0.000000446 0.000000578 39 1 0.000002359 0.000000603 0.000000655 40 1 0.000000921 0.000000439 0.000000065 41 1 0.000000520 0.000000273 -0.000000007 42 1 -0.000000788 0.000000361 -0.000000817 43 1 -0.000000216 0.000000493 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000056 Search for a local minimum. Step number 208 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.94974972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 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0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07415 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 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-3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D77 -3.13038 0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08997 0.00000 0.00000 0.00006 0.00006 -3.08991 D80 0.05222 0.00000 0.00000 0.00006 0.00006 0.05228 D81 0.06224 0.00000 0.00000 0.00006 0.00006 0.06230 D82 -3.07875 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0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.250369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199647 5.353762 7.722899 2 9 0 -0.353499 7.414151 1.484343 3 9 0 2.963322 10.151451 4.811902 4 8 0 2.740242 5.924221 5.048012 5 1 0 1.794795 5.733471 4.986838 6 7 0 5.151499 6.093385 1.618936 7 7 0 4.904639 8.153359 2.518832 8 7 0 4.749083 7.200238 3.462778 9 7 0 1.888302 7.724066 8.746886 10 7 0 -0.113395 9.155260 15.937399 11 6 0 5.144350 7.439305 1.435004 12 6 0 4.894500 5.982167 2.908594 13 6 0 4.423710 7.547749 4.821994 14 6 0 2.926492 7.315734 5.137598 15 6 0 2.019884 8.094281 4.129276 16 6 0 1.196837 7.390939 3.244493 17 6 0 0.432073 8.102581 2.332711 18 6 0 0.409472 9.498770 2.319988 19 6 0 1.253648 10.187284 3.171562 20 6 0 2.052442 9.486108 4.033081 21 6 0 2.575571 7.839580 6.472953 22 6 0 2.212786 7.118833 7.595196 23 6 0 1.762066 5.501672 9.342431 24 6 0 1.641624 6.846402 9.726004 25 6 0 1.267528 7.319210 11.067519 26 6 0 1.062588 6.428585 12.129275 27 6 0 0.707274 6.896657 13.384018 28 6 0 0.552448 8.273061 13.593232 29 6 0 0.757121 9.172970 12.538515 30 6 0 1.111671 8.694491 11.288467 31 6 0 0.185259 8.759830 14.886368 32 1 0 5.327097 7.908238 0.477503 33 1 0 4.805990 5.068083 3.477532 34 1 0 1.175381 6.308225 3.204884 35 1 0 -0.315106 9.996513 1.675638 36 1 0 2.591958 8.917317 6.599776 37 1 0 1.604504 4.619036 9.947615 38 1 0 1.182242 5.359800 11.989233 39 1 0 0.550421 6.202922 14.202541 40 1 0 0.636895 10.238021 12.704081 41 1 0 1.271470 9.382202 10.465731 42 1 0 4.678251 8.595868 4.964111 43 1 0 5.011922 6.930201 5.505249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048641 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439293 4.573249 0.966435 0.000000 6 N 6.820472 5.662821 5.608124 4.195395 4.768623 7 N 6.499003 5.409678 3.608220 4.006298 4.649521 8 N 5.296955 5.476888 3.703882 2.859481 3.633453 9 N 2.600737 7.606988 4.746785 4.200824 4.255488 10 N 9.342354 14.559532 11.585995 11.711602 11.630332 11 C 7.249717 5.498127 4.849336 4.596634 5.171548 12 C 5.552896 5.623216 4.973425 3.036658 3.740203 13 C 4.263248 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854598 1.406777 1.951159 15 C 4.522929 3.618176 2.363896 2.464174 2.521805 16 C 5.021139 2.345679 3.632860 2.790348 2.478007 17 C 6.303526 1.345655 4.092858 4.176811 3.809735 18 C 7.041112 2.371933 3.627365 5.064781 4.817539 19 C 6.706155 3.622140 2.369595 4.889246 4.839887 20 C 5.541905 4.071563 1.370747 3.766987 3.880505 21 C 2.807664 5.800575 2.873011 2.392943 2.693296 22 C 1.769734 6.634422 4.184113 2.862421 2.982863 23 C 1.684113 8.359590 6.602208 4.424637 4.361879 24 C 2.559647 8.498696 6.067836 4.892953 4.870500 25 C 3.989777 9.719775 7.073193 6.352114 6.306129 26 C 4.675927 10.783841 8.427127 7.294737 7.213440 27 C 6.054418 11.958065 9.442702 8.635253 8.546832 28 C 6.759910 12.173071 9.297980 9.128213 9.058861 29 C 6.313271 11.248184 8.094770 8.402070 8.362699 30 C 5.005741 9.995342 6.891825 7.019254 6.996058 31 C 8.183786 13.480185 10.542728 10.552813 10.476170 32 H 8.294700 5.790252 5.422771 5.614062 6.127061 33 H 4.989767 6.008091 5.569255 2.732525 3.433372 34 H 4.729966 2.553587 4.533170 2.448135 1.972150 35 H 8.027981 2.589722 4.539630 6.106686 5.795623 36 H 3.756892 6.091213 2.203972 3.374698 3.657036 37 H 2.417309 9.125428 7.670043 5.196107 5.087975 38 H 4.385973 10.813490 8.811711 7.136280 7.039061 39 H 6.739939 12.807682 10.468862 9.416921 9.311178 40 H 7.149151 11.611961 8.228381 9.035947 9.010413 41 H 4.961146 9.336974 5.951462 6.592921 6.603436 42 H 4.926017 6.230870 2.320342 3.301608 4.063022 43 H 3.913058 6.722323 3.879941 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559968 14.361143 13.530780 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675912 12.112871 14 C 4.338868 3.387125 2.477943 3.777769 11.369278 15 C 4.484686 3.304366 2.948231 4.634296 12.046092 16 C 4.468270 3.854305 3.564053 5.555666 12.881747 17 C 5.178738 4.476725 4.552785 6.588287 13.656252 18 C 5.880046 4.696403 5.041968 6.829461 13.631775 19 C 5.862073 4.229969 4.607094 6.128170 12.880236 20 C 5.190647 3.493451 3.580827 5.035047 12.104260 21 C 5.765942 4.599792 3.767502 2.378330 9.926596 22 C 6.738194 5.838303 4.849362 1.340891 8.896658 23 C 8.455220 7.966725 6.810118 2.304266 7.769149 24 C 8.866274 8.018649 7.000679 1.337840 6.855097 25 C 10.289005 9.327617 8.364657 2.436105 5.384585 26 C 11.282676 10.492703 9.449543 3.714920 4.829028 27 C 12.602125 11.715351 10.717248 4.856174 3.506357 28 C 13.010996 11.899505 11.017659 5.056972 2.591668 29 C 12.166824 10.891995 10.109225 4.213708 3.508636 30 C 10.797491 9.570054 8.758138 2.829225 4.829665 31 C 14.415208 13.251275 12.399969 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005487 34 H 4.286129 4.216937 3.692363 5.764256 13.110435 35 H 6.717245 5.599458 6.054670 7.747359 14.287975 36 H 6.271731 4.752497 4.176399 2.555203 9.724544 37 H 9.171793 8.863924 7.655332 3.341183 7.707530 38 H 11.128172 10.552189 9.423906 4.074443 5.627807 39 H 13.398845 12.620320 11.574365 5.819620 3.488078 40 H 12.666495 11.238271 10.561245 4.852358 3.491369 41 H 10.204741 8.824011 8.117642 2.466642 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986903 43 H 3.977836 3.228980 2.076943 4.571152 11.834252 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342747 3.971169 3.595248 2.565387 1.398191 17 C 4.842661 4.974037 4.736828 3.835185 2.397678 18 C 5.238670 5.729610 5.116701 4.363480 2.799918 19 C 5.069969 5.568479 4.443013 3.861282 2.425900 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422082 22 C 6.829695 5.517955 3.572506 2.566697 3.605733 23 C 8.815989 7.171978 5.630730 4.725180 5.827956 24 C 9.020050 7.602971 5.681655 4.787967 5.746620 25 C 10.384100 9.028326 7.001450 6.157609 7.021823 26 C 11.491291 9.995188 8.120715 7.290043 8.227450 27 C 12.757784 11.318289 9.356499 8.550088 9.423773 28 C 13.023180 11.758533 9.614955 8.834609 9.578715 29 C 12.064051 10.956025 8.696546 7.932784 8.571664 30 C 10.720482 9.585863 7.355263 6.559554 7.241486 31 C 14.397068 13.166603 10.987503 10.229286 10.932695 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367531 4.164737 34 H 4.490493 3.745123 3.834463 2.795862 2.181211 35 H 6.033479 6.691423 6.192929 5.447907 3.884714 36 H 5.947613 5.248011 2.896816 2.194299 2.666088 37 H 9.641005 7.888601 6.541962 5.670635 6.789915 38 H 11.463612 9.829863 8.164774 7.335734 8.364087 39 H 13.625081 12.102602 10.237459 9.437015 10.354092 40 H 12.455604 11.497437 9.149034 8.428148 8.946259 41 H 10.016391 9.044164 6.719643 5.949655 6.509188 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797872 2.392623 1.382702 0.000000 20 C 2.396594 2.725987 2.373646 1.368186 0.000000 21 C 3.539087 4.669621 4.969106 4.261264 2.989598 22 C 4.476026 5.642025 6.061671 5.468443 4.279996 23 C 6.408873 7.594062 8.192741 7.764860 6.644490 24 C 6.519535 7.596168 7.962557 7.367002 6.288576 25 C 7.823674 8.809570 9.055719 8.400725 7.402355 26 C 8.937757 9.958538 10.299257 9.716220 8.710718 27 C 10.163363 11.120314 11.369804 10.743417 9.795650 28 C 10.406237 11.262454 11.340583 10.619186 9.752843 29 C 9.473533 10.266928 10.229628 9.434785 8.609200 30 C 8.149357 9.000988 9.031809 8.254255 7.358827 31 C 11.765645 12.573273 12.590084 11.849715 11.036652 32 H 4.998288 5.238400 5.487038 5.389341 5.084798 33 H 4.298367 5.445176 6.348249 6.238507 5.235418 34 H 1.083651 2.129062 3.398417 3.879992 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851468 4.839206 3.893139 2.683752 37 H 7.265087 8.455557 9.133488 8.777436 7.672728 38 H 8.977539 10.066480 10.546210 10.052910 9.004667 39 H 11.041198 12.021463 12.331972 11.749560 10.791353 40 H 9.894605 10.590910 10.412857 9.552584 8.817901 41 H 7.491126 8.275750 8.192055 7.338486 6.480718 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458494 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471146 5.547508 4.970241 3.755727 2.420902 30 C 5.105199 4.163581 3.795282 2.477414 1.401609 31 C 8.794658 7.743703 6.620963 5.693116 4.222594 32 H 6.597047 7.809202 9.853321 10.012241 11.356738 33 H 4.650646 5.280666 6.621971 7.226273 8.671574 34 H 3.871157 4.583462 6.218055 6.559879 7.927901 35 H 6.001883 7.050705 9.126771 8.863429 9.893438 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836130 3.486097 1.081722 2.238671 2.942563 38 H 6.206450 4.843943 2.713279 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952549 6.189788 5.916055 4.624014 3.405215 41 H 4.474666 3.774770 4.069520 2.667301 2.148976 42 H 2.696264 3.896506 6.103102 5.912475 7.107354 43 H 2.774748 3.498374 5.227448 5.401916 6.716447 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791494 2.428778 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495567 13.745697 13.962547 12.959638 11.630347 33 H 9.524530 10.875736 11.432055 10.739871 9.370674 34 H 8.925915 10.206868 10.590864 9.772326 8.428680 35 H 11.131337 12.154856 12.072778 10.946688 9.804970 36 H 6.253649 7.325370 7.313214 6.220981 4.921862 37 H 2.885789 4.219176 5.267755 5.307460 4.318576 38 H 1.084541 2.129073 3.384752 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145872 1.084148 42 H 8.313225 9.463129 9.570172 8.548678 7.261384 43 H 7.728297 8.978091 9.333040 8.520573 7.195157 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850746 4.163917 0.000000 34 H 11.976968 5.218754 3.846246 0.000000 35 H 13.277919 6.134401 7.332248 4.261879 0.000000 36 H 8.630447 6.780962 5.428346 4.509916 5.819176 37 H 6.599372 10.693904 7.232782 6.964333 10.051257 38 H 4.576852 12.497771 9.255577 8.835403 11.406638 39 H 2.671842 14.632204 11.594117 11.015903 13.117308 40 H 2.674210 13.300943 11.368325 10.294076 11.072090 41 H 4.594478 10.880505 8.940882 7.885332 8.953231 42 H 10.893349 4.585137 3.830339 4.538533 6.140804 43 H 10.707455 5.131678 2.760712 4.516368 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536995 0.000000 38 H 6.609801 2.212518 0.000000 39 H 8.326935 4.660920 2.451282 0.000000 40 H 6.544392 6.333037 4.960388 4.305216 0.000000 41 H 4.111620 4.802822 4.302178 4.958979 2.478976 42 H 2.670459 7.078024 8.488024 10.397776 8.884614 43 H 3.317053 6.056946 7.692506 9.801878 9.050177 41 42 43 41 H 0.000000 42 H 6.518612 0.000000 43 H 6.679047 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167035 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5958849016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3465 1167. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000827 0.000000191 0.000000472 2 9 -0.000001479 -0.000001413 0.000000653 3 9 -0.000001183 -0.000000089 -0.000000531 4 8 -0.000000149 -0.000000089 -0.000000002 5 1 -0.000000042 -0.000000345 0.000000328 6 7 -0.000001024 0.000000003 -0.000000670 7 7 -0.000001301 0.000000086 -0.000000799 8 7 -0.000000833 0.000000133 -0.000000742 9 7 0.000000515 0.000000081 0.000000020 10 7 0.000002089 0.000000684 0.000000427 11 6 -0.000001543 -0.000000040 -0.000000789 12 6 -0.000000744 0.000000158 -0.000000456 13 6 -0.000000593 0.000000285 -0.000000550 14 6 -0.000000506 -0.000000073 -0.000000080 15 6 -0.000000788 -0.000000579 0.000000083 16 6 -0.000000923 -0.000000709 0.000000278 17 6 -0.000001386 -0.000001137 0.000000454 18 6 -0.000001869 -0.000001318 0.000000074 19 6 -0.000001609 -0.000000100 -0.000000034 20 6 -0.000001161 -0.000000649 -0.000000176 21 6 -0.000000236 0.000000051 -0.000000044 22 6 0.000000272 0.000000151 -0.000000016 23 6 0.000001146 0.000000235 0.000000238 24 6 0.000000997 0.000000330 0.000000226 25 6 0.000001219 0.000000347 0.000000265 26 6 0.000001722 0.000000452 0.000000441 27 6 0.000001919 0.000000662 0.000000528 28 6 0.000001669 0.000000512 0.000000342 29 6 0.000001139 0.000000373 0.000000292 30 6 0.000000936 0.000000324 0.000000149 31 6 0.000001958 0.000000553 0.000000236 32 1 -0.000001846 -0.000000106 -0.000000922 33 1 -0.000000326 0.000000182 -0.000000380 34 1 -0.000000720 -0.000000745 0.000000464 35 1 -0.000002078 -0.000001289 0.000000318 36 1 -0.000000410 -0.000000006 -0.000000299 37 1 0.000001572 0.000000303 0.000000535 38 1 0.000001916 0.000000461 0.000000575 39 1 0.000002336 0.000000607 0.000000608 40 1 0.000000964 0.000000388 0.000000046 41 1 0.000000554 0.000000271 0.000000007 42 1 -0.000000771 0.000000342 -0.000000850 43 1 -0.000000229 0.000000521 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000058 Search for a local minimum. Step number 209 out of a maximum of 236 All quantities 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= 2.23D-11 DEPred=-1.25D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.35914309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07415 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08195 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13609 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76282 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17861 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22989 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 -0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05733 D62 -3.13983 -0.00000 0.00000 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0.05222 D81 0.06230 -0.00000 0.00000 -0.00006 -0.00006 0.06224 D82 -3.07869 -0.00000 0.00000 -0.00006 -0.00006 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.359810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811899 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794822 5.733462 4.986840 6 7 0 5.151503 6.093399 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155267 15.937389 11 6 0 5.144340 7.439318 1.434992 12 6 0 4.894512 5.982182 2.908588 13 6 0 4.423719 7.547763 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019883 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102559 2.332731 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253623 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762084 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062516 6.428582 12.129255 27 6 0 0.707197 6.896655 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757185 9.172977 12.538525 30 6 0 1.111739 8.694497 11.288480 31 6 0 0.185245 8.759835 14.886359 32 1 0 5.327078 7.908251 0.477490 33 1 0 4.806014 5.068098 3.477528 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315143 9.996484 1.675664 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182112 5.359792 11.989201 39 1 0 0.550287 6.202917 14.202505 40 1 0 0.637011 10.238032 12.704103 41 1 0 1.271594 9.382210 10.465757 42 1 0 4.678251 8.595884 4.964100 43 1 0 5.011940 6.930222 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048628 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791795 4.439287 4.573248 0.966435 0.000000 6 N 6.820476 5.662830 5.608122 4.195393 4.768616 7 N 6.499007 5.409684 3.608218 4.006296 4.649515 8 N 5.296960 5.476894 3.703879 2.859479 3.633449 9 N 2.600736 7.606971 4.746783 4.200824 4.255489 10 N 9.342354 14.559498 11.585989 11.711603 11.630332 11 C 7.249720 5.498135 4.849335 4.596631 5.171541 12 C 5.552901 5.623224 4.973423 3.036656 3.740197 13 C 4.263254 5.829195 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021130 2.345679 3.632859 2.790347 2.478001 17 C 6.303515 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817534 19 C 6.706148 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982866 23 C 1.684113 8.359568 6.602206 4.424638 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073190 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442701 8.635254 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019256 6.996070 31 C 8.183786 13.480153 10.542722 10.552814 10.476171 32 H 8.294703 5.790261 5.422770 5.614059 6.127053 33 H 4.989772 6.008099 5.569252 2.732523 3.433367 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027968 2.589722 4.539631 6.106685 5.795618 36 H 3.756891 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670041 5.196107 5.087974 38 H 4.385973 10.813413 8.811716 7.136281 7.039041 39 H 6.739939 12.807609 10.468863 9.416921 9.311162 40 H 7.149151 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603458 42 H 4.926023 6.230872 2.320339 3.301608 4.063022 43 H 3.913068 6.722326 3.879938 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521210 12 C 1.319711 2.205922 1.346091 6.793903 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854309 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880054 4.696408 5.041973 6.829444 13.631743 19 C 5.862079 4.229974 4.607098 6.128157 12.880211 20 C 5.190649 3.493452 3.580828 5.035039 12.104245 21 C 5.765941 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455225 7.966730 6.810125 2.304266 7.769150 24 C 8.866278 8.018654 7.000685 1.337840 6.855097 25 C 10.289009 9.327622 8.364663 2.436104 5.384585 26 C 11.282692 10.492721 9.449564 3.714921 4.829027 27 C 12.602140 11.715367 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891987 10.109218 4.213706 3.508636 30 C 10.797483 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251279 12.399974 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717255 5.599465 6.054675 7.747340 14.287936 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171797 8.863929 7.655338 3.341183 7.707535 38 H 11.128199 10.552219 9.423940 4.074446 5.627806 39 H 13.398866 12.620343 11.574392 5.819621 3.488078 40 H 12.666481 11.238254 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571160 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595250 2.565386 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238677 5.729616 5.116702 4.363480 2.799918 19 C 5.069975 5.568484 4.443014 3.861283 2.425902 20 C 4.527617 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517957 3.572510 2.566697 3.605727 23 C 8.815993 7.171984 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491307 9.995207 8.120740 7.290045 8.227432 27 C 12.757798 11.318306 9.356521 8.550089 9.423755 28 C 13.023184 11.758538 9.614962 8.834607 9.578703 29 C 12.064044 10.956019 8.696537 7.932781 8.571661 30 C 10.720474 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834466 2.795863 2.181212 35 H 6.033488 6.691430 6.192931 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666086 37 H 9.641009 7.888606 6.541970 5.670634 6.789906 38 H 11.463638 9.829894 8.164814 7.335739 8.364063 39 H 13.625102 12.102627 10.237490 9.437018 10.354069 40 H 12.455588 11.497421 9.149014 8.428143 8.946260 41 H 10.016372 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476017 5.642014 6.061660 5.468435 4.279990 23 C 6.408858 7.594043 8.192722 7.764848 6.644481 24 C 6.519520 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400706 7.402344 26 C 8.937722 9.958491 10.299211 9.716188 8.710701 27 C 10.163330 11.120268 11.369757 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619164 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609193 30 C 8.149358 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849691 11.036638 32 H 4.998293 5.238407 5.487046 5.389347 5.084800 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941332 4.851464 4.839202 3.893137 2.683750 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977492 10.066417 10.546149 10.052870 9.004645 39 H 11.041154 12.021403 12.331913 11.749519 10.791331 40 H 9.894613 10.590921 10.412865 9.552585 8.817899 41 H 7.491145 8.275774 8.192076 7.338497 6.480722 42 H 4.065611 5.019725 5.101872 4.180160 2.924758 43 H 4.458496 5.693374 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650645 5.280668 6.621978 7.226279 8.671580 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959631 11.630338 33 H 9.524551 10.875754 11.432062 10.739866 9.370667 34 H 8.925880 10.206834 10.590846 9.772325 8.428682 35 H 11.131281 12.154800 12.072743 10.946680 9.804967 36 H 6.253651 7.325371 7.313211 6.220975 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570180 8.548668 7.261371 43 H 7.728336 8.978126 9.333053 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277882 6.134411 7.332254 4.261878 0.000000 36 H 8.630444 6.780962 5.428344 4.509914 5.819172 37 H 6.599376 10.693907 7.232788 6.964317 10.051234 38 H 4.576851 12.497795 9.255610 8.835354 11.406565 39 H 2.671842 14.632223 11.594143 11.015859 13.117235 40 H 2.674210 13.300928 11.368311 10.294086 11.072100 41 H 4.594478 10.880487 8.940863 7.885352 8.953256 42 H 10.893356 4.585138 3.830339 4.538536 6.140804 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660921 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670457 7.078033 8.488070 10.397813 8.884589 43 H 3.317051 6.056960 7.692567 9.801926 9.050152 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679010 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962196452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000058 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2360 1504. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 0.000000088 0.000000206 2 9 -0.000001446 -0.000001342 0.000000736 3 9 -0.000001212 -0.000000058 -0.000000585 4 8 -0.000000101 -0.000000136 0.000000148 5 1 -0.000000058 -0.000000362 0.000000382 6 7 -0.000001146 0.000000005 -0.000000587 7 7 -0.000001399 0.000000030 -0.000000832 8 7 -0.000000861 0.000000185 -0.000000602 9 7 0.000000439 0.000000163 0.000000062 10 7 0.000002104 0.000000677 0.000000407 11 6 -0.000001390 0.000000014 -0.000000828 12 6 -0.000000682 0.000000112 -0.000000546 13 6 -0.000000506 0.000000253 -0.000000648 14 6 -0.000000397 -0.000000027 -0.000000173 15 6 -0.000000952 -0.000000362 -0.000000114 16 6 -0.000000964 -0.000000709 0.000000321 17 6 -0.000001386 -0.000001092 0.000000400 18 6 -0.000001753 -0.000001086 0.000000205 19 6 -0.000001654 -0.000000671 -0.000000117 20 6 -0.000001269 -0.000000512 -0.000000208 21 6 -0.000000170 0.000000009 -0.000000130 22 6 0.000000365 0.000000138 0.000000046 23 6 0.000001234 0.000000234 0.000000475 24 6 0.000000935 0.000000280 0.000000181 25 6 0.000001204 0.000000334 0.000000295 26 6 0.000001716 0.000000428 0.000000508 27 6 0.000001972 0.000000480 0.000000476 28 6 0.000001661 0.000000548 0.000000384 29 6 0.000001166 0.000000426 0.000000115 30 6 0.000000919 0.000000395 0.000000152 31 6 0.000001891 0.000000613 0.000000403 32 1 -0.000001847 -0.000000101 -0.000000915 33 1 -0.000000320 0.000000180 -0.000000392 34 1 -0.000000694 -0.000000743 0.000000424 35 1 -0.000002009 -0.000001317 0.000000354 36 1 -0.000000407 0.000000048 -0.000000314 37 1 0.000001567 0.000000281 0.000000574 38 1 0.000001959 0.000000456 0.000000569 39 1 0.000002347 0.000000600 0.000000637 40 1 0.000000938 0.000000430 0.000000055 41 1 0.000000534 0.000000259 -0.000000004 42 1 -0.000000793 0.000000340 -0.000000820 43 1 -0.000000228 0.000000512 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 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 0.000000023 Search for a local minimum. Step number 210 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -8.19D-12 DEPred=-1.36D-11 R= 6.02D-01 Trust test= 6.02D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.88681841D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05733 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00003 0.00003 0.06227 D82 -3.07875 0.00000 0.00000 0.00003 0.00003 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.984413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199659 5.353761 7.722901 2 9 0 -0.353508 7.414134 1.484357 3 9 0 2.963316 10.151451 4.811900 4 8 0 2.740255 5.924220 5.048014 5 1 0 1.794809 5.733466 4.986839 6 7 0 5.151501 6.093394 1.618931 7 7 0 4.904635 8.153367 2.518827 8 7 0 4.749086 7.200246 3.462773 9 7 0 1.888307 7.724066 8.746886 10 7 0 -0.113403 9.155264 15.937394 11 6 0 5.144345 7.439313 1.434998 12 6 0 4.894507 5.982176 2.908590 13 6 0 4.423715 7.547756 4.821991 14 6 0 2.926499 7.315734 5.137598 15 6 0 2.019884 8.094276 4.129280 16 6 0 1.196835 7.390930 3.244501 17 6 0 0.432065 8.102568 2.332722 18 6 0 0.409458 9.498758 2.319998 19 6 0 1.253635 10.187277 3.171568 20 6 0 2.052435 9.486103 4.033083 21 6 0 2.575578 7.839579 6.472954 22 6 0 2.212794 7.118832 7.595196 23 6 0 1.762074 5.501672 9.342431 24 6 0 1.641628 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067518 26 6 0 1.062549 6.428583 12.129264 27 6 0 0.707233 6.896656 13.384006 28 6 0 0.552443 8.273063 13.593228 29 6 0 0.757155 9.172974 12.538521 30 6 0 1.111707 8.694494 11.288474 31 6 0 0.185252 8.759833 14.886363 32 1 0 5.327088 7.908247 0.477496 33 1 0 4.806003 5.068091 3.477529 34 1 0 1.175383 6.308216 3.204893 35 1 0 -0.315125 9.996497 1.675651 36 1 0 2.591963 8.917316 6.599776 37 1 0 1.604516 4.619036 9.947616 38 1 0 1.182172 5.359796 11.989215 39 1 0 0.550350 6.202919 14.202522 40 1 0 0.636958 10.238027 12.704093 41 1 0 1.271536 9.382206 10.465745 42 1 0 4.678251 8.595876 4.964106 43 1 0 5.011932 6.930212 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820475 5.662826 5.608122 4.195395 4.768620 7 N 6.499006 5.409681 3.608219 4.006298 4.649518 8 N 5.296958 5.476891 3.703880 2.859480 3.633451 9 N 2.600736 7.606978 4.746783 4.200824 4.255489 10 N 9.342354 14.559514 11.585992 11.711602 11.630333 11 C 7.249719 5.498132 4.849335 4.596633 5.171545 12 C 5.552900 5.623220 4.973423 3.036658 3.740200 13 C 4.263252 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464173 2.521803 16 C 5.021133 2.345679 3.632859 2.790348 2.478004 17 C 6.303519 1.345655 4.092857 4.176811 3.809732 18 C 7.041106 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622142 2.369595 4.889248 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800573 2.873010 2.392943 2.693298 22 C 1.769733 6.634415 4.184112 2.862421 2.982865 23 C 1.684113 8.359577 6.602207 4.424636 4.361879 24 C 2.559647 8.498683 6.067835 4.892953 4.870500 25 C 3.989777 9.719760 7.073191 6.352114 6.306129 26 C 4.675927 10.783810 8.427127 7.294737 7.213434 27 C 6.054418 11.958035 9.442701 8.635253 8.546828 28 C 6.759910 12.173055 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362705 30 C 5.005741 9.995343 6.891820 7.019255 6.996065 31 C 8.183786 13.480168 10.542725 10.552813 10.476171 32 H 8.294702 5.790257 5.422770 5.614062 6.127057 33 H 4.989771 6.008095 5.569253 2.732525 3.433369 34 H 4.729960 2.553587 4.533170 2.448136 1.972146 35 H 8.027973 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374697 3.657038 37 H 2.417308 9.125414 7.670041 5.196106 5.087974 38 H 4.385973 10.813448 8.811713 7.136279 7.039050 39 H 6.739939 12.807642 10.468862 9.416920 9.311170 40 H 7.149151 11.611971 8.228374 9.035947 9.010422 41 H 4.961147 9.336991 5.951455 6.592922 6.603449 42 H 4.926021 6.230872 2.320341 3.301608 4.063022 43 H 3.913065 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530782 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429529 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634291 12.046085 16 C 4.468273 3.854308 3.564055 5.555660 12.881736 17 C 5.178742 4.476728 4.552787 6.588278 13.656237 18 C 5.880049 4.696405 5.041970 6.829452 13.631758 19 C 5.862075 4.229972 4.607096 6.128163 12.880223 20 C 5.190648 3.493451 3.580827 5.035042 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966728 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282685 10.492712 9.449554 3.714920 4.829027 27 C 12.602133 11.715359 10.717258 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166821 10.891990 10.109221 4.213708 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415210 13.251277 12.399972 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005491 34 H 4.286133 4.216940 3.692366 5.764250 13.110425 35 H 6.717249 5.599461 6.054672 7.747349 14.287956 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171796 8.863927 7.655335 3.341183 7.707532 38 H 11.128187 10.552205 9.423924 4.074445 5.627807 39 H 13.398856 12.620332 11.574379 5.819620 3.488078 40 H 12.666488 11.238262 10.561236 4.852357 3.491369 41 H 10.204731 8.823999 8.117630 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986907 43 H 3.977835 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971171 3.595249 2.565387 1.398191 17 C 4.842665 4.974040 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630734 4.725180 5.827951 24 C 9.020052 7.602975 5.681659 4.787967 5.746615 25 C 10.384102 9.028329 7.001454 6.157608 7.021817 26 C 11.491299 9.995199 8.120728 7.290043 8.227440 27 C 12.757792 11.318298 9.356510 8.550089 9.423763 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956022 8.696541 7.932783 8.571663 30 C 10.720478 9.585859 7.355257 6.559552 7.241485 31 C 14.397069 13.166606 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490497 3.745127 3.834465 2.795863 2.181212 35 H 6.033483 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888604 6.541966 5.670634 6.789909 38 H 11.463626 9.829880 8.164795 7.335736 8.364074 39 H 13.625092 12.102616 10.237475 9.437016 10.354079 40 H 12.455595 11.497429 9.149023 8.428146 8.946260 41 H 10.016381 9.044154 6.719628 5.949652 6.509192 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476021 5.642018 6.061665 5.468439 4.279993 23 C 6.408864 7.594051 8.192730 7.764853 6.644485 24 C 6.519526 7.596157 7.962546 7.366994 6.288571 25 C 7.823665 8.809558 9.055706 8.400715 7.402349 26 C 8.937738 9.958512 10.299232 9.716203 8.710709 27 C 10.163345 11.120289 11.369779 10.743399 9.795640 28 C 10.406227 11.262440 11.340568 10.619175 9.752836 29 C 9.473531 10.266926 10.229625 9.434781 8.609197 30 C 8.149357 9.000988 9.031808 8.254253 7.358825 31 C 11.765634 12.573258 12.590068 11.849703 11.036645 32 H 4.998291 5.238404 5.487041 5.389343 5.084799 33 H 4.298369 5.445178 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265078 8.455546 9.133477 8.777429 7.672723 38 H 8.977514 10.066445 10.546177 10.052889 9.004655 39 H 11.041174 12.021431 12.331941 11.749538 10.791341 40 H 9.894610 10.590916 10.412862 9.552586 8.817901 41 H 7.491137 8.275763 8.192066 7.338492 6.480720 42 H 4.065611 5.019724 5.101872 4.180161 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621976 7.226277 8.671578 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001880 7.050698 9.126758 8.863416 9.893423 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912479 7.107359 43 H 2.774748 3.498378 5.227457 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495574 13.745704 13.962548 12.959634 11.630342 33 H 9.524542 10.875746 11.432059 10.739869 9.370671 34 H 8.925896 10.206850 10.590854 9.772326 8.428681 35 H 11.131308 12.154827 12.072760 10.946685 9.804969 36 H 6.253650 7.325371 7.313212 6.220978 4.921859 37 H 2.885789 4.219176 5.267757 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313240 9.463143 9.570175 8.548672 7.261377 43 H 7.728318 8.978110 9.333047 8.520568 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850750 4.163917 0.000000 34 H 11.976959 5.218758 3.846250 0.000000 35 H 13.277900 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819175 37 H 6.599373 10.693906 7.232786 6.964324 10.051244 38 H 4.576851 12.497784 9.255595 8.835376 11.406599 39 H 2.671842 14.632214 11.594131 11.015879 13.117269 40 H 2.674210 13.300935 11.368318 10.294082 11.072097 41 H 4.594478 10.880495 8.940873 7.885343 8.953245 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544388 6.333040 4.960388 4.305216 0.000000 41 H 4.111614 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078029 8.488048 10.397795 8.884600 43 H 3.317052 6.056954 7.692538 9.801903 9.050164 41 42 43 41 H 0.000000 42 H 6.518594 0.000000 43 H 6.679027 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960898412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000027 0.000015 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 437. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2904 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1951 1835. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000809 0.000000127 0.000000332 2 9 -0.000001446 -0.000001368 0.000000711 3 9 -0.000001238 -0.000000130 -0.000000595 4 8 -0.000000103 -0.000000129 0.000000024 5 1 -0.000000086 -0.000000348 0.000000341 6 7 -0.000001063 0.000000006 -0.000000613 7 7 -0.000001318 0.000000103 -0.000000846 8 7 -0.000000850 0.000000151 -0.000000676 9 7 0.000000494 0.000000186 0.000000041 10 7 0.000002094 0.000000683 0.000000419 11 6 -0.000001511 -0.000000027 -0.000000777 12 6 -0.000000710 0.000000112 -0.000000546 13 6 -0.000000599 0.000000280 -0.000000609 14 6 -0.000000426 -0.000000038 -0.000000119 15 6 -0.000000839 -0.000000430 0.000000017 16 6 -0.000000961 -0.000000771 0.000000287 17 6 -0.000001414 -0.000001029 0.000000375 18 6 -0.000001723 -0.000001061 0.000000224 19 6 -0.000001683 -0.000000740 -0.000000107 20 6 -0.000001197 -0.000000366 -0.000000196 21 6 -0.000000190 0.000000043 -0.000000178 22 6 0.000000277 0.000000112 0.000000057 23 6 0.000001163 0.000000240 0.000000361 24 6 0.000000958 0.000000246 0.000000294 25 6 0.000001212 0.000000359 0.000000276 26 6 0.000001718 0.000000457 0.000000434 27 6 0.000001939 0.000000547 0.000000497 28 6 0.000001671 0.000000518 0.000000348 29 6 0.000001162 0.000000424 0.000000188 30 6 0.000000945 0.000000309 0.000000129 31 6 0.000001912 0.000000601 0.000000368 32 1 -0.000001848 -0.000000108 -0.000000910 33 1 -0.000000327 0.000000176 -0.000000375 34 1 -0.000000707 -0.000000767 0.000000457 35 1 -0.000002033 -0.000001329 0.000000356 36 1 -0.000000415 0.000000070 -0.000000294 37 1 0.000001562 0.000000279 0.000000554 38 1 0.000001935 0.000000456 0.000000579 39 1 0.000002341 0.000000604 0.000000633 40 1 0.000000947 0.000000419 0.000000059 41 1 0.000000542 0.000000273 0.000000001 42 1 -0.000000774 0.000000360 -0.000000835 43 1 -0.000000222 0.000000502 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 211 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.73D-11 DEPred=-2.98D-12 R=-5.79D+00 Trust test=-5.79D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.55081781D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 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2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 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0.00000 1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00003 -0.00003 -3.08997 D80 0.05225 -0.00000 0.00000 -0.00003 -0.00003 0.05222 D81 0.06227 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.395818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129255 27 6 0 0.707199 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908252 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182115 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271590 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820476 5.662830 5.608121 4.195393 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171542 12 C 5.552901 5.623224 4.973422 3.036657 3.740198 13 C 4.263254 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303515 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054419 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294703 5.790261 5.422769 5.614060 6.127054 33 H 4.989773 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670041 5.196107 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951450 6.592923 6.603458 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880053 4.696408 5.041972 6.829445 13.631744 19 C 5.862078 4.229973 4.607097 6.128158 12.880212 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765941 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866278 8.018654 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717254 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666481 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995207 8.120739 7.290045 8.227432 27 C 12.757798 11.318306 9.356520 8.550089 9.423755 28 C 13.023183 11.758538 9.614961 8.834607 9.578704 29 C 12.064044 10.956019 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641009 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102627 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149014 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261261 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958493 10.299213 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262429 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573246 12.590054 11.849692 11.036639 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683750 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066418 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749520 10.791331 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621979 7.226280 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050693 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524551 10.875755 11.432062 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131283 12.154801 12.072744 10.946680 9.804968 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548668 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277883 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232789 6.964317 10.051235 38 H 4.576851 12.497794 9.255610 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117237 40 H 2.674210 13.300928 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940864 7.885351 8.953255 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488068 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962033582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000025 -0.000014 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000739 0.000000107 0.000000263 2 9 -0.000001443 -0.000001351 0.000000733 3 9 -0.000001204 -0.000000077 -0.000000572 4 8 -0.000000106 -0.000000123 0.000000105 5 1 -0.000000060 -0.000000354 0.000000368 6 7 -0.000001114 0.000000014 -0.000000600 7 7 -0.000001366 0.000000065 -0.000000841 8 7 -0.000000863 0.000000170 -0.000000613 9 7 0.000000452 0.000000175 0.000000071 10 7 0.000002099 0.000000679 0.000000412 11 6 -0.000001432 -0.000000021 -0.000000814 12 6 -0.000000690 0.000000111 -0.000000559 13 6 -0.000000531 0.000000266 -0.000000625 14 6 -0.000000410 -0.000000071 -0.000000176 15 6 -0.000000921 -0.000000379 -0.000000066 16 6 -0.000000973 -0.000000737 0.000000286 17 6 -0.000001383 -0.000001079 0.000000404 18 6 -0.000001734 -0.000001066 0.000000222 19 6 -0.000001651 -0.000000723 -0.000000105 20 6 -0.000001275 -0.000000443 -0.000000231 21 6 -0.000000178 0.000000033 -0.000000125 22 6 0.000000335 0.000000118 0.000000037 23 6 0.000001200 0.000000238 0.000000428 24 6 0.000000951 0.000000265 0.000000211 25 6 0.000001209 0.000000337 0.000000291 26 6 0.000001721 0.000000440 0.000000478 27 6 0.000001961 0.000000501 0.000000485 28 6 0.000001667 0.000000532 0.000000356 29 6 0.000001160 0.000000434 0.000000142 30 6 0.000000923 0.000000367 0.000000149 31 6 0.000001901 0.000000610 0.000000390 32 1 -0.000001848 -0.000000103 -0.000000912 33 1 -0.000000324 0.000000183 -0.000000384 34 1 -0.000000698 -0.000000744 0.000000440 35 1 -0.000002026 -0.000001322 0.000000347 36 1 -0.000000409 0.000000057 -0.000000309 37 1 0.000001567 0.000000283 0.000000565 38 1 0.000001951 0.000000459 0.000000575 39 1 0.000002347 0.000000604 0.000000637 40 1 0.000000940 0.000000420 0.000000057 41 1 0.000000535 0.000000265 0.000000000 42 1 -0.000000789 0.000000346 -0.000000825 43 1 -0.000000228 0.000000510 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000011 Search for a local minimum. Step number 212 out of a maximum of 236 All quantities 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= -4.55D-13 DEPred=-2.40D-12 R= 1.90D-01 Trust test= 1.90D-01 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.81666576D-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= 1.28679246D-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 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 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0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00002 0.00002 0.06226 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.014336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353510 7.414130 1.484361 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749087 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538522 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908249 0.477494 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315131 9.996492 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182152 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636976 10.238029 12.704097 41 1 0 1.271555 9.382208 10.465749 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011934 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006297 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630333 11 C 7.249720 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632859 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359573 6.602207 4.424637 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958027 9.442701 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128214 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480163 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087974 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228373 9.035948 9.010424 41 H 4.961147 9.336996 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041971 6.829450 13.631754 19 C 5.862076 4.229972 4.607096 6.128162 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715362 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717250 5.599461 6.054673 7.747346 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128191 10.552210 9.423929 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318301 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064046 10.956021 8.696540 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016377 9.044150 6.719624 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400713 7.402348 26 C 8.937733 9.958505 10.299226 9.716198 8.710706 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262436 11.340564 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590063 11.849700 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133474 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041168 12.021422 12.331932 11.749532 10.791338 40 H 9.894611 10.590918 10.412864 9.552586 8.817901 41 H 7.491140 8.275767 8.192070 7.338495 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621978 7.226279 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126755 8.863413 9.893418 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432061 10.739868 9.370670 34 H 8.925891 10.206845 10.590852 9.772326 8.428682 35 H 11.131299 12.154818 12.072755 10.946684 9.804969 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570177 8.548670 7.261375 43 H 7.728324 8.978115 9.333049 8.520566 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976956 5.218759 3.846251 0.000000 35 H 13.277895 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232788 6.964321 10.051241 38 H 4.576851 12.497787 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015873 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679022 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961323716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2992 860. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2992 860. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000793 0.000000122 0.000000323 2 9 -0.000001448 -0.000001365 0.000000711 3 9 -0.000001206 -0.000000098 -0.000000569 4 8 -0.000000098 -0.000000107 0.000000049 5 1 -0.000000086 -0.000000357 0.000000348 6 7 -0.000001073 0.000000008 -0.000000618 7 7 -0.000001332 0.000000081 -0.000000833 8 7 -0.000000848 0.000000154 -0.000000675 9 7 0.000000484 0.000000190 0.000000051 10 7 0.000002096 0.000000679 0.000000410 11 6 -0.000001492 -0.000000021 -0.000000787 12 6 -0.000000711 0.000000125 -0.000000527 13 6 -0.000000586 0.000000271 -0.000000615 14 6 -0.000000419 -0.000000041 -0.000000175 15 6 -0.000000874 -0.000000448 -0.000000011 16 6 -0.000000951 -0.000000741 0.000000298 17 6 -0.000001387 -0.000001034 0.000000404 18 6 -0.000001725 -0.000001061 0.000000225 19 6 -0.000001687 -0.000000743 -0.000000120 20 6 -0.000001242 -0.000000411 -0.000000223 21 6 -0.000000183 0.000000040 -0.000000170 22 6 0.000000281 0.000000100 0.000000073 23 6 0.000001173 0.000000233 0.000000373 24 6 0.000000961 0.000000252 0.000000262 25 6 0.000001211 0.000000360 0.000000276 26 6 0.000001718 0.000000448 0.000000454 27 6 0.000001941 0.000000554 0.000000504 28 6 0.000001671 0.000000513 0.000000349 29 6 0.000001159 0.000000420 0.000000190 30 6 0.000000940 0.000000327 0.000000131 31 6 0.000001911 0.000000603 0.000000371 32 1 -0.000001847 -0.000000106 -0.000000914 33 1 -0.000000326 0.000000175 -0.000000377 34 1 -0.000000706 -0.000000754 0.000000453 35 1 -0.000002031 -0.000001330 0.000000356 36 1 -0.000000413 0.000000073 -0.000000295 37 1 0.000001563 0.000000279 0.000000557 38 1 0.000001939 0.000000453 0.000000576 39 1 0.000002344 0.000000605 0.000000630 40 1 0.000000945 0.000000420 0.000000057 41 1 0.000000540 0.000000271 -0.000000001 42 1 -0.000000777 0.000000355 -0.000000831 43 1 -0.000000221 0.000000503 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000008 Search for a local minimum. Step number 213 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.00D-11 DEPred=-1.01D-12 R= 9.86D+00 Trust test= 9.86D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.19544847D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.238115D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353515 7.414123 1.484369 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904631 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113411 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547761 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498749 2.320007 19 6 0 1.253625 10.187271 3.171573 20 6 0 2.052431 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762081 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062520 6.428582 12.129256 27 6 0 0.707201 6.896656 13.383997 28 6 0 0.552440 8.273065 13.593225 29 6 0 0.757182 9.172976 12.538525 30 6 0 1.111735 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886360 32 1 0 5.327079 7.908252 0.477491 33 1 0 4.806013 5.068098 3.477527 34 1 0 1.175385 6.308210 3.204899 35 1 0 -0.315141 9.996485 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182118 5.359793 11.989202 39 1 0 0.550294 6.202918 14.202507 40 1 0 0.637005 10.238032 12.704102 41 1 0 1.271587 9.382210 10.465755 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011939 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559500 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263254 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498674 6.067835 4.892954 4.870500 25 C 3.989777 9.719749 7.073191 6.352115 6.306129 26 C 4.675928 10.783787 8.427128 7.294738 7.213429 27 C 6.054418 11.958012 9.442702 8.635253 8.546823 28 C 6.759911 12.173042 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670042 5.196106 5.087973 38 H 4.385973 10.813416 8.811716 7.136280 7.039042 39 H 6.739939 12.807612 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337003 5.951451 6.592923 6.603457 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555655 12.881728 17 C 5.178745 4.476731 4.552790 6.588272 13.656225 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866278 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492720 9.449563 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891987 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764246 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287939 36 H 6.271730 4.752496 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574390 5.819621 3.488078 40 H 12.666482 11.238254 10.561229 4.852355 3.491369 41 H 10.204724 8.823990 8.117621 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974043 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021813 26 C 11.491306 9.995207 8.120738 7.290045 8.227433 27 C 12.757798 11.318306 9.356519 8.550089 9.423756 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829893 8.164812 7.335739 8.364064 39 H 13.625101 12.102627 10.237489 9.437018 10.354070 40 H 12.455588 11.497423 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719617 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468436 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823658 8.809548 9.055696 8.400708 7.402345 26 C 8.937724 9.958493 10.299213 9.716190 8.710702 27 C 10.163331 11.120270 11.369760 10.743386 9.795633 28 C 10.406219 11.262429 11.340556 10.619166 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358824 31 C 11.765626 12.573247 12.590055 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084799 33 H 4.298371 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066420 10.546152 10.052873 9.004647 39 H 11.041156 12.021406 12.331916 11.749521 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275772 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226280 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050693 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524551 10.875755 11.432063 10.739867 9.370668 34 H 8.925882 10.206836 10.590847 9.772325 8.428682 35 H 11.131285 12.154803 12.072745 10.946681 9.804968 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463153 9.570179 8.548668 7.261372 43 H 7.728334 8.978124 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218760 3.846253 0.000000 35 H 13.277884 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497794 9.255610 8.835356 11.406568 39 H 2.671842 14.632222 11.594143 11.015861 13.117239 40 H 2.674210 13.300928 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953255 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397810 8.884590 43 H 3.317051 6.056960 7.692564 9.801924 9.050153 41 42 43 41 H 0.000000 42 H 6.518579 0.000000 43 H 6.679012 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961917524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2342 1467. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 0.000000114 0.000000249 2 9 -0.000001445 -0.000001353 0.000000728 3 9 -0.000001231 -0.000000109 -0.000000595 4 8 -0.000000107 -0.000000131 0.000000084 5 1 -0.000000058 -0.000000344 0.000000366 6 7 -0.000001104 0.000000015 -0.000000601 7 7 -0.000001356 0.000000083 -0.000000845 8 7 -0.000000860 0.000000162 -0.000000627 9 7 0.000000459 0.000000206 0.000000072 10 7 0.000002091 0.000000689 0.000000438 11 6 -0.000001447 -0.000000027 -0.000000807 12 6 -0.000000696 0.000000105 -0.000000558 13 6 -0.000000541 0.000000273 -0.000000619 14 6 -0.000000415 -0.000000103 -0.000000172 15 6 -0.000000903 -0.000000330 -0.000000052 16 6 -0.000000984 -0.000000763 0.000000274 17 6 -0.000001389 -0.000001066 0.000000394 18 6 -0.000001704 -0.000000996 0.000000245 19 6 -0.000001636 -0.000000879 -0.000000078 20 6 -0.000001274 -0.000000339 -0.000000246 21 6 -0.000000174 0.000000057 -0.000000140 22 6 0.000000326 0.000000099 0.000000023 23 6 0.000001186 0.000000242 0.000000441 24 6 0.000000947 0.000000238 0.000000254 25 6 0.000001209 0.000000339 0.000000289 26 6 0.000001721 0.000000442 0.000000478 27 6 0.000001956 0.000000545 0.000000494 28 6 0.000001659 0.000000549 0.000000382 29 6 0.000001151 0.000000410 0.000000183 30 6 0.000000921 0.000000365 0.000000158 31 6 0.000001929 0.000000574 0.000000297 32 1 -0.000001848 -0.000000104 -0.000000910 33 1 -0.000000325 0.000000183 -0.000000382 34 1 -0.000000700 -0.000000754 0.000000444 35 1 -0.000002031 -0.000001330 0.000000347 36 1 -0.000000411 0.000000066 -0.000000303 37 1 0.000001564 0.000000273 0.000000568 38 1 0.000001953 0.000000456 0.000000574 39 1 0.000002352 0.000000603 0.000000630 40 1 0.000000940 0.000000412 0.000000049 41 1 0.000000533 0.000000269 -0.000000007 42 1 -0.000000788 0.000000353 -0.000000827 43 1 -0.000000228 0.000000507 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000829 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 0.000000016 Search for a local minimum. Step number 214 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.33033609D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00002 0.00002 -3.08994 D80 0.05222 0.00000 0.00000 0.00002 0.00002 0.05225 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06227 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.939670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199660 5.353762 7.722901 2 9 0 -0.353508 7.414134 1.484357 3 9 0 2.963316 10.151451 4.811900 4 8 0 2.740255 5.924220 5.048014 5 1 0 1.794810 5.733466 4.986839 6 7 0 5.151501 6.093394 1.618931 7 7 0 4.904634 8.153367 2.518826 8 7 0 4.749086 7.200246 3.462773 9 7 0 1.888308 7.724066 8.746886 10 7 0 -0.113404 9.155264 15.937394 11 6 0 5.144344 7.439313 1.434998 12 6 0 4.894507 5.982176 2.908590 13 6 0 4.423715 7.547756 4.821991 14 6 0 2.926499 7.315734 5.137598 15 6 0 2.019884 8.094276 4.129280 16 6 0 1.196835 7.390930 3.244501 17 6 0 0.432064 8.102568 2.332722 18 6 0 0.409458 9.498757 2.319998 19 6 0 1.253635 10.187277 3.171568 20 6 0 2.052435 9.486103 4.033083 21 6 0 2.575578 7.839580 6.472954 22 6 0 2.212794 7.118833 7.595196 23 6 0 1.762075 5.501672 9.342431 24 6 0 1.641628 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067518 26 6 0 1.062548 6.428583 12.129264 27 6 0 0.707231 6.896656 13.384006 28 6 0 0.552443 8.273063 13.593228 29 6 0 0.757157 9.172974 12.538521 30 6 0 1.111709 8.694494 11.288475 31 6 0 0.185252 8.759832 14.886363 32 1 0 5.327087 7.908247 0.477496 33 1 0 4.806003 5.068092 3.477529 34 1 0 1.175384 6.308216 3.204893 35 1 0 -0.315125 9.996496 1.675651 36 1 0 2.591962 8.917317 6.599776 37 1 0 1.604517 4.619035 9.947617 38 1 0 1.182169 5.359796 11.989215 39 1 0 0.550347 6.202919 14.202521 40 1 0 0.636960 10.238027 12.704094 41 1 0 1.271539 9.382207 10.465746 42 1 0 4.678251 8.595877 4.964105 43 1 0 5.011932 6.930213 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439290 4.573249 0.966435 0.000000 6 N 6.820475 5.662825 5.608122 4.195394 4.768620 7 N 6.499005 5.409681 3.608218 4.006298 4.649518 8 N 5.296958 5.476891 3.703880 2.859480 3.633451 9 N 2.600736 7.606978 4.746784 4.200824 4.255489 10 N 9.342354 14.559514 11.585992 11.711602 11.630332 11 C 7.249719 5.498132 4.849334 4.596633 5.171545 12 C 5.552899 5.623220 4.973423 3.036657 3.740200 13 C 4.263251 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464174 2.521803 16 C 5.021133 2.345679 3.632860 2.790348 2.478004 17 C 6.303519 1.345655 4.092857 4.176811 3.809732 18 C 7.041106 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622141 2.369595 4.889247 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800573 2.873011 2.392943 2.693297 22 C 1.769733 6.634415 4.184113 2.862421 2.982864 23 C 1.684113 8.359577 6.602207 4.424637 4.361878 24 C 2.559647 8.498683 6.067835 4.892953 4.870500 25 C 3.989777 9.719760 7.073192 6.352114 6.306129 26 C 4.675927 10.783810 8.427128 7.294737 7.213433 27 C 6.054418 11.958035 9.442702 8.635253 8.546827 28 C 6.759910 12.173055 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094766 8.402070 8.362705 30 C 5.005741 9.995344 6.891821 7.019255 6.996065 31 C 8.183786 13.480168 10.542725 10.552813 10.476170 32 H 8.294702 5.790257 5.422770 5.614062 6.127057 33 H 4.989771 6.008095 5.569253 2.732524 3.433369 34 H 4.729960 2.553587 4.533170 2.448136 1.972146 35 H 8.027974 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374698 3.657037 37 H 2.417308 9.125415 7.670042 5.196106 5.087974 38 H 4.385973 10.813447 8.811713 7.136279 7.039050 39 H 6.739939 12.807641 10.468863 9.416920 9.311169 40 H 7.149151 11.611972 8.228375 9.035947 9.010422 41 H 4.961147 9.336993 5.951456 6.592922 6.603449 42 H 4.926020 6.230872 2.320340 3.301608 4.063022 43 H 3.913064 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530782 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429530 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634291 12.046085 16 C 4.468273 3.854308 3.564055 5.555660 12.881736 17 C 5.178741 4.476728 4.552787 6.588278 13.656237 18 C 5.880049 4.696405 5.041970 6.829452 13.631759 19 C 5.862075 4.229971 4.607096 6.128164 12.880224 20 C 5.190647 3.493451 3.580827 5.035043 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966728 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282685 10.492712 9.449555 3.714920 4.829027 27 C 12.602133 11.715359 10.717258 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166821 10.891990 10.109221 4.213707 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415210 13.251277 12.399972 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582801 14.005490 34 H 4.286133 4.216940 3.692366 5.764250 13.110425 35 H 6.717249 5.599461 6.054672 7.747349 14.287956 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171796 8.863927 7.655335 3.341183 7.707532 38 H 11.128187 10.552206 9.423925 4.074445 5.627806 39 H 13.398857 12.620332 11.574379 5.819620 3.488078 40 H 12.666487 11.238261 10.561236 4.852356 3.491369 41 H 10.204731 8.823999 8.117630 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986907 43 H 3.977836 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342749 3.971171 3.595250 2.565387 1.398191 17 C 4.842664 4.974040 4.736829 3.835185 2.397678 18 C 5.238672 5.729612 5.116701 4.363480 2.799918 19 C 5.069970 5.568481 4.443013 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630734 4.725180 5.827951 24 C 9.020052 7.602975 5.681659 4.787967 5.746615 25 C 10.384102 9.028329 7.001454 6.157608 7.021817 26 C 11.491300 9.995199 8.120729 7.290043 8.227440 27 C 12.757792 11.318299 9.356511 8.550089 9.423763 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956022 8.696541 7.932783 8.571663 30 C 10.720477 9.585859 7.355257 6.559552 7.241486 31 C 14.397069 13.166605 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490497 3.745127 3.834465 2.795863 2.181212 35 H 6.033482 6.691425 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888604 6.541966 5.670634 6.789910 38 H 11.463626 9.829880 8.164796 7.335736 8.364074 39 H 13.625092 12.102616 10.237476 9.437016 10.354079 40 H 12.455595 11.497428 9.149023 8.428146 8.946261 41 H 10.016380 9.044153 6.719628 5.949652 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476021 5.642019 6.061665 5.468439 4.279993 23 C 6.408865 7.594051 8.192730 7.764854 6.644485 24 C 6.519526 7.596157 7.962547 7.366994 6.288571 25 C 7.823665 8.809558 9.055706 8.400715 7.402350 26 C 8.937738 9.958512 10.299232 9.716203 8.710709 27 C 10.163345 11.120289 11.369779 10.743399 9.795641 28 C 10.406227 11.262440 11.340568 10.619175 9.752837 29 C 9.473532 10.266927 10.229626 9.434782 8.609197 30 C 8.149358 9.000989 9.031809 8.254254 7.358826 31 C 11.765634 12.573258 12.590068 11.849703 11.036645 32 H 4.998291 5.238403 5.487041 5.389343 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265078 8.455546 9.133478 8.777429 7.672724 38 H 8.977513 10.066445 10.546176 10.052889 9.004655 39 H 11.041174 12.021430 12.331940 11.749538 10.791341 40 H 9.894610 10.590917 10.412863 9.552587 8.817901 41 H 7.491137 8.275764 8.192068 7.338494 6.480721 42 H 4.065611 5.019724 5.101872 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693115 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621976 7.226277 8.671578 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001880 7.050698 9.126759 8.863417 9.893423 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206453 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912480 7.107359 43 H 2.774748 3.498378 5.227457 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495575 13.745704 13.962548 12.959634 11.630342 33 H 9.524542 10.875746 11.432059 10.739869 9.370671 34 H 8.925896 10.206849 10.590854 9.772326 8.428681 35 H 11.131307 12.154826 12.072761 10.946686 9.804970 36 H 6.253650 7.325371 7.313213 6.220978 4.921859 37 H 2.885789 4.219177 5.267757 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313240 9.463143 9.570176 8.548672 7.261377 43 H 7.728318 8.978110 9.333047 8.520568 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850750 4.163917 0.000000 34 H 11.976958 5.218758 3.846249 0.000000 35 H 13.277900 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819175 37 H 6.599374 10.693906 7.232786 6.964324 10.051245 38 H 4.576851 12.497784 9.255596 8.835375 11.406598 39 H 2.671842 14.632214 11.594132 11.015879 13.117269 40 H 2.674210 13.300934 11.368317 10.294082 11.072098 41 H 4.594478 10.880494 8.940872 7.885344 8.953247 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544387 6.333040 4.960388 4.305216 0.000000 41 H 4.111613 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078029 8.488049 10.397796 8.884600 43 H 3.317052 6.056954 7.692540 9.801904 9.050163 41 42 43 41 H 0.000000 42 H 6.518593 0.000000 43 H 6.679026 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960947024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000022 0.000013 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2493 1757. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2720 2490. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000795 0.000000133 0.000000365 2 9 -0.000001452 -0.000001372 0.000000702 3 9 -0.000001167 -0.000000069 -0.000000535 4 8 -0.000000097 -0.000000079 0.000000050 5 1 -0.000000094 -0.000000369 0.000000342 6 7 -0.000001063 0.000000004 -0.000000643 7 7 -0.000001329 0.000000058 -0.000000814 8 7 -0.000000842 0.000000157 -0.000000695 9 7 0.000000489 0.000000173 0.000000038 10 7 0.000002102 0.000000671 0.000000390 11 6 -0.000001499 -0.000000016 -0.000000790 12 6 -0.000000720 0.000000148 -0.000000495 13 6 -0.000000595 0.000000264 -0.000000606 14 6 -0.000000427 -0.000000007 -0.000000190 15 6 -0.000000876 -0.000000530 -0.000000001 16 6 -0.000000927 -0.000000708 0.000000312 17 6 -0.000001368 -0.000001029 0.000000428 18 6 -0.000001755 -0.000001126 0.000000202 19 6 -0.000001707 -0.000000597 -0.000000146 20 6 -0.000001251 -0.000000509 -0.000000224 21 6 -0.000000191 0.000000028 -0.000000155 22 6 0.000000271 0.000000102 0.000000086 23 6 0.000001170 0.000000221 0.000000333 24 6 0.000000973 0.000000273 0.000000240 25 6 0.000001212 0.000000367 0.000000270 26 6 0.000001718 0.000000438 0.000000457 27 6 0.000001939 0.000000548 0.000000508 28 6 0.000001674 0.000000494 0.000000338 29 6 0.000001161 0.000000430 0.000000181 30 6 0.000000944 0.000000330 0.000000114 31 6 0.000001896 0.000000627 0.000000428 32 1 -0.000001845 -0.000000107 -0.000000918 33 1 -0.000000325 0.000000173 -0.000000378 34 1 -0.000000710 -0.000000743 0.000000454 35 1 -0.000002031 -0.000001325 0.000000357 36 1 -0.000000411 0.000000062 -0.000000296 37 1 0.000001565 0.000000285 0.000000553 38 1 0.000001935 0.000000452 0.000000575 39 1 0.000002341 0.000000604 0.000000629 40 1 0.000000948 0.000000425 0.000000058 41 1 0.000000543 0.000000268 0.000000003 42 1 -0.000000775 0.000000348 -0.000000834 43 1 -0.000000219 0.000000506 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 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 0.000000018 Search for a local minimum. Step number 215 out of a maximum of 236 All quantities 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= -1.00D-11 DEPred=-1.94D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.21428743D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00003 -0.00003 -3.08997 D80 0.05225 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06227 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.298467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434992 12 6 0 4.894513 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102559 2.332731 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062517 6.428582 12.129255 27 6 0 0.707198 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757184 9.172977 12.538525 30 6 0 1.111737 8.694497 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327078 7.908253 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182114 5.359792 11.989201 39 1 0 0.550289 6.202918 14.202506 40 1 0 0.637009 10.238032 12.704102 41 1 0 1.271591 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195393 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606970 4.746783 4.200824 4.255489 10 N 9.342354 14.559498 11.585990 11.711602 11.630332 11 C 7.249720 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073190 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442701 8.635253 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480153 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670041 5.196107 5.087973 38 H 4.385973 10.813414 8.811716 7.136280 7.039042 39 H 6.739939 12.807610 10.468863 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337004 5.951450 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880053 4.696408 5.041973 6.829444 13.631743 19 C 5.862078 4.229973 4.607098 6.128158 12.880211 20 C 5.190648 3.493451 3.580828 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747340 14.287937 36 H 6.271730 4.752496 4.176397 2.555202 9.724541 37 H 9.171798 8.863929 7.655339 3.341183 7.707534 38 H 11.128200 10.552219 9.423940 4.074446 5.627806 39 H 13.398867 12.620343 11.574391 5.819621 3.488078 40 H 12.666481 11.238253 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001458 6.157608 7.021812 26 C 11.491307 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023184 11.758539 9.614962 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463638 9.829895 8.164813 7.335739 8.364064 39 H 13.625102 12.102628 10.237490 9.437018 10.354069 40 H 12.455588 11.497422 9.149014 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476017 5.642013 6.061660 5.468435 4.279990 23 C 6.408858 7.594042 8.192722 7.764848 6.644481 24 C 6.519519 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400707 7.402344 26 C 8.937722 9.958492 10.299212 9.716189 8.710701 27 C 10.163330 11.120268 11.369758 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619165 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849692 11.036638 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265071 8.455537 9.133469 8.777423 7.672720 38 H 8.977493 10.066418 10.546150 10.052871 9.004646 39 H 11.041155 12.021404 12.331914 11.749519 10.791331 40 H 9.894613 10.590920 10.412864 9.552585 8.817899 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218039 6.559864 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131282 12.154800 12.072743 10.946680 9.804967 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978126 9.333054 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277882 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051234 38 H 4.576851 12.497795 9.255611 8.835355 11.406566 39 H 2.671842 14.632223 11.594144 11.015860 13.117236 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880486 8.940864 7.885351 8.953255 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478975 42 H 2.670457 7.078033 8.488068 10.397812 8.884589 43 H 3.317051 6.056960 7.692566 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962018452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000024 -0.000014 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2156 452. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1734 548. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 0.000000116 0.000000253 2 9 -0.000001451 -0.000001360 0.000000721 3 9 -0.000001222 -0.000000090 -0.000000586 4 8 -0.000000113 -0.000000140 0.000000094 5 1 -0.000000051 -0.000000346 0.000000368 6 7 -0.000001111 0.000000004 -0.000000600 7 7 -0.000001367 0.000000068 -0.000000834 8 7 -0.000000860 0.000000172 -0.000000634 9 7 0.000000457 0.000000169 0.000000072 10 7 0.000002097 0.000000683 0.000000422 11 6 -0.000001436 -0.000000010 -0.000000807 12 6 -0.000000696 0.000000107 -0.000000545 13 6 -0.000000531 0.000000269 -0.000000626 14 6 -0.000000420 -0.000000082 -0.000000150 15 6 -0.000000894 -0.000000350 -0.000000053 16 6 -0.000000977 -0.000000755 0.000000286 17 6 -0.000001400 -0.000001087 0.000000393 18 6 -0.000001739 -0.000001057 0.000000206 19 6 -0.000001629 -0.000000721 -0.000000074 20 6 -0.000001258 -0.000000425 -0.000000224 21 6 -0.000000179 0.000000040 -0.000000122 22 6 0.000000340 0.000000123 0.000000015 23 6 0.000001202 0.000000248 0.000000438 24 6 0.000000944 0.000000262 0.000000225 25 6 0.000001207 0.000000332 0.000000295 26 6 0.000001722 0.000000449 0.000000469 27 6 0.000001961 0.000000511 0.000000480 28 6 0.000001667 0.000000540 0.000000356 29 6 0.000001160 0.000000424 0.000000152 30 6 0.000000922 0.000000359 0.000000155 31 6 0.000001907 0.000000601 0.000000367 32 1 -0.000001848 -0.000000103 -0.000000913 33 1 -0.000000324 0.000000182 -0.000000387 34 1 -0.000000700 -0.000000753 0.000000439 35 1 -0.000002030 -0.000001320 0.000000344 36 1 -0.000000411 0.000000052 -0.000000305 37 1 0.000001566 0.000000283 0.000000565 38 1 0.000001951 0.000000460 0.000000575 39 1 0.000002347 0.000000602 0.000000638 40 1 0.000000940 0.000000418 0.000000056 41 1 0.000000534 0.000000266 -0.000000001 42 1 -0.000000789 0.000000348 -0.000000826 43 1 -0.000000230 0.000000511 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000012 Search for a local minimum. Step number 216 out of a maximum of 236 All quantities 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= 3.23D-11 DEPred=-2.30D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.96153841D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00002 0.00002 -3.08995 D80 0.05222 0.00000 0.00000 0.00002 0.00002 0.05224 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06226 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.068946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353510 7.414130 1.484361 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733465 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439315 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538522 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908249 0.477495 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315131 9.996492 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182151 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636976 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465749 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011934 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006298 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630332 11 C 7.249719 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632860 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424637 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958027 9.442701 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087974 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228373 9.035948 9.010424 41 H 4.961147 9.336996 5.951454 6.592922 6.603452 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041971 6.829450 13.631754 19 C 5.862075 4.229972 4.607096 6.128162 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966728 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715361 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717250 5.599461 6.054673 7.747347 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128191 10.552210 9.423929 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384102 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318301 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064046 10.956021 8.696540 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691426 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016377 9.044150 6.719624 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400713 7.402348 26 C 8.937733 9.958506 10.299226 9.716199 8.710706 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262437 11.340564 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590064 11.849700 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133475 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041168 12.021422 12.331932 11.749532 10.791338 40 H 9.894611 10.590918 10.412864 9.552587 8.817901 41 H 7.491140 8.275767 8.192070 7.338495 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126755 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432060 10.739868 9.370670 34 H 8.925891 10.206845 10.590852 9.772326 8.428682 35 H 11.131300 12.154818 12.072756 10.946684 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570177 8.548670 7.261375 43 H 7.728324 8.978115 9.333049 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976956 5.218759 3.846250 0.000000 35 H 13.277895 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232787 6.964321 10.051241 38 H 4.576851 12.497787 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015872 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679021 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961397487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1238 282. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3201 1149. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000786 0.000000116 0.000000364 2 9 -0.000001446 -0.000001366 0.000000711 3 9 -0.000001184 -0.000000073 -0.000000550 4 8 -0.000000099 -0.000000102 0.000000053 5 1 -0.000000087 -0.000000361 0.000000345 6 7 -0.000001072 0.000000015 -0.000000621 7 7 -0.000001330 0.000000078 -0.000000833 8 7 -0.000000850 0.000000154 -0.000000664 9 7 0.000000479 0.000000137 0.000000061 10 7 0.000002106 0.000000666 0.000000376 11 6 -0.000001493 -0.000000031 -0.000000796 12 6 -0.000000708 0.000000128 -0.000000532 13 6 -0.000000586 0.000000267 -0.000000606 14 6 -0.000000428 -0.000000018 -0.000000163 15 6 -0.000000866 -0.000000520 0.000000003 16 6 -0.000000947 -0.000000714 0.000000295 17 6 -0.000001384 -0.000001059 0.000000414 18 6 -0.000001774 -0.000001167 0.000000184 19 6 -0.000001695 -0.000000508 -0.000000135 20 6 -0.000001217 -0.000000521 -0.000000197 21 6 -0.000000195 0.000000023 -0.000000145 22 6 0.000000280 0.000000127 0.000000082 23 6 0.000001174 0.000000243 0.000000343 24 6 0.000000972 0.000000289 0.000000224 25 6 0.000001213 0.000000354 0.000000274 26 6 0.000001724 0.000000457 0.000000421 27 6 0.000001950 0.000000465 0.000000483 28 6 0.000001686 0.000000487 0.000000296 29 6 0.000001176 0.000000473 0.000000117 30 6 0.000000949 0.000000301 0.000000109 31 6 0.000001862 0.000000668 0.000000542 32 1 -0.000001847 -0.000000106 -0.000000913 33 1 -0.000000324 0.000000176 -0.000000377 34 1 -0.000000707 -0.000000748 0.000000452 35 1 -0.000002032 -0.000001316 0.000000353 36 1 -0.000000411 0.000000060 -0.000000300 37 1 0.000001568 0.000000296 0.000000544 38 1 0.000001930 0.000000463 0.000000582 39 1 0.000002332 0.000000605 0.000000646 40 1 0.000000947 0.000000433 0.000000072 41 1 0.000000544 0.000000269 0.000000012 42 1 -0.000000775 0.000000354 -0.000000833 43 1 -0.000000221 0.000000506 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000025 Search for a local minimum. Step number 217 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 3.18D-12 DEPred=-1.07D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.76301002D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08180 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02085 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05733 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00004 -0.00004 -3.08999 D80 0.05224 -0.00000 0.00000 -0.00004 -0.00004 0.05220 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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=-4.733714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199678 5.353761 7.722904 2 9 0 -0.353522 7.414112 1.484379 3 9 0 2.963309 10.151450 4.811897 4 8 0 2.740275 5.924219 5.048015 5 1 0 1.794830 5.733459 4.986841 6 7 0 5.151505 6.093405 1.618924 7 7 0 4.904627 8.153378 2.518818 8 7 0 4.749090 7.200257 3.462766 9 7 0 1.888315 7.724065 8.746886 10 7 0 -0.113418 9.155269 15.937386 11 6 0 5.144337 7.439324 1.434989 12 6 0 4.894517 5.982187 2.908585 13 6 0 4.423722 7.547766 4.821985 14 6 0 2.926509 7.315734 5.137599 15 6 0 2.019884 8.094270 4.129285 16 6 0 1.196833 7.390918 3.244513 17 6 0 0.432052 8.102551 2.332738 18 6 0 0.409437 9.498740 2.320014 19 6 0 1.253616 10.187266 3.171578 20 6 0 2.052426 9.486097 4.033087 21 6 0 2.575589 7.839579 6.472955 22 6 0 2.212807 7.118831 7.595198 23 6 0 1.762087 5.501671 9.342432 24 6 0 1.641634 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062494 6.428581 12.129249 27 6 0 0.707174 6.896655 13.383990 28 6 0 0.552437 8.273066 13.593223 29 6 0 0.757204 9.172979 12.538528 30 6 0 1.111759 8.694498 11.288483 31 6 0 0.185242 8.759837 14.886357 32 1 0 5.327072 7.908258 0.477486 33 1 0 4.806023 5.068103 3.477525 34 1 0 1.175387 6.308204 3.204905 35 1 0 -0.315155 9.996474 1.675672 36 1 0 2.591970 8.917316 6.599776 37 1 0 1.604533 4.619034 9.947618 38 1 0 1.182072 5.359790 11.989191 39 1 0 0.550246 6.202916 14.202494 40 1 0 0.637047 10.238036 12.704110 41 1 0 1.271631 9.382213 10.465764 42 1 0 4.678252 8.595888 4.964098 43 1 0 5.011946 6.930227 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048622 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791794 4.439285 4.573248 0.966435 0.000000 6 N 6.820479 5.662834 5.608120 4.195393 4.768615 7 N 6.499009 5.409687 3.608216 4.006296 4.649514 8 N 5.296963 5.476897 3.703878 2.859480 3.633449 9 N 2.600736 7.606965 4.746783 4.200824 4.255490 10 N 9.342355 14.559488 11.585988 11.711603 11.630333 11 C 7.249722 5.498139 4.849332 4.596631 5.171540 12 C 5.552904 5.623227 4.973421 3.036657 3.740197 13 C 4.263257 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363895 2.464173 2.521801 16 C 5.021125 2.345679 3.632859 2.790348 2.478000 17 C 6.303510 1.345655 4.092857 4.176811 3.809728 18 C 7.041097 2.371933 3.627365 5.064780 4.817533 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071562 1.370747 3.766987 3.880502 21 C 2.807663 5.800569 2.873010 2.392943 2.693299 22 C 1.769733 6.634406 4.184112 2.862422 2.982866 23 C 1.684113 8.359559 6.602206 4.424637 4.361877 24 C 2.559647 8.498665 6.067834 4.892954 4.870500 25 C 3.989777 9.719739 7.073190 6.352115 6.306129 26 C 4.675928 10.783767 8.427128 7.294738 7.213425 27 C 6.054419 11.957992 9.442701 8.635253 8.546820 28 C 6.759911 12.173030 9.297974 9.128214 9.058861 29 C 6.313272 11.248179 8.094760 8.402071 8.362712 30 C 5.005742 9.995344 6.891815 7.019256 6.996073 31 C 8.183787 13.480142 10.542722 10.552814 10.476171 32 H 8.294705 5.790265 5.422768 5.614060 6.127052 33 H 4.989777 6.008102 5.569251 2.732524 3.433367 34 H 4.729952 2.553586 4.533170 2.448137 1.972140 35 H 8.027963 2.589722 4.539631 6.106686 5.795617 36 H 3.756891 6.091209 2.203972 3.374698 3.657040 37 H 2.417307 9.125396 7.670041 5.196106 5.087972 38 H 4.385973 10.813388 8.811717 7.136280 7.039035 39 H 6.739940 12.807586 10.468864 9.416920 9.311157 40 H 7.149152 11.611982 8.228366 9.035948 9.010434 41 H 4.961147 9.337014 5.951447 6.592923 6.603465 42 H 4.926026 6.230874 2.320338 3.301608 4.063021 43 H 3.913074 6.722327 3.879937 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933346 6.031611 0.000000 10 N 15.559974 14.361146 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314242 13 C 3.592274 2.429530 1.440174 4.675919 12.112879 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484688 3.304368 2.948232 4.634285 12.046076 16 C 4.468278 3.854311 3.564059 5.555650 12.881721 17 C 5.178748 4.476733 4.552792 6.588266 13.656214 18 C 5.880055 4.696409 5.041974 6.829439 13.631734 19 C 5.862079 4.229974 4.607099 6.128154 12.880204 20 C 5.190648 3.493451 3.580828 5.035037 12.104241 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455229 7.966732 6.810129 2.304266 7.769151 24 C 8.866281 8.018655 7.000688 1.337840 6.855097 25 C 10.289011 9.327623 8.364665 2.436104 5.384586 26 C 11.282699 10.492726 9.449571 3.714921 4.829028 27 C 12.602145 11.715371 10.717273 4.856175 3.506357 28 C 13.011003 11.899510 11.017666 5.056971 2.591668 29 C 12.166816 10.891983 10.109216 4.213706 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582804 14.005497 34 H 4.286140 4.216944 3.692371 5.764241 13.110410 35 H 6.717256 5.599466 6.054677 7.747334 14.287925 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171801 8.863931 7.655341 3.341183 7.707536 38 H 11.128209 10.552228 9.423951 4.074447 5.627806 39 H 13.398874 12.620350 11.574400 5.819621 3.488078 40 H 12.666477 11.238247 10.561223 4.852354 3.491369 41 H 10.204718 8.823982 8.117613 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977835 3.228980 2.076943 4.571164 11.834268 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342754 3.971176 3.595251 2.565387 1.398191 17 C 4.842670 4.974046 4.736831 3.835185 2.397678 18 C 5.238678 5.729617 5.116703 4.363480 2.799918 19 C 5.069975 5.568485 4.443015 3.861284 2.425903 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829697 5.517959 3.572512 2.566697 3.605725 23 C 8.815996 7.171988 5.630742 4.725180 5.827944 24 C 9.020056 7.602980 5.681665 4.787967 5.746608 25 C 10.384105 9.028335 7.001460 6.157608 7.021809 26 C 11.491312 9.995215 8.120747 7.290045 8.227426 27 C 12.757803 11.318313 9.356527 8.550090 9.423749 28 C 13.023185 11.758541 9.614964 8.834607 9.578700 29 C 12.064041 10.956018 8.696534 7.932780 8.571659 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397072 13.166611 10.987511 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164739 34 H 4.490502 3.745133 3.834468 2.795864 2.181212 35 H 6.033490 6.691431 6.192932 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641012 7.888610 6.541973 5.670634 6.789902 38 H 11.463647 9.829905 8.164826 7.335741 8.364056 39 H 13.625109 12.102637 10.237500 9.437019 10.354062 40 H 12.455582 11.497417 9.149008 8.428142 8.946261 41 H 10.016366 9.044139 6.719607 5.949647 6.509197 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969099 4.261261 2.989595 22 C 4.476013 5.642010 6.061656 5.468433 4.279989 23 C 6.408853 7.594036 8.192715 7.764843 6.644479 24 C 6.519514 7.596141 7.962530 7.366983 6.288564 25 C 7.823651 8.809539 9.055686 8.400701 7.402341 26 C 8.937711 9.958476 10.299197 9.716178 8.710695 27 C 10.163319 11.120253 11.369743 10.743374 9.795627 28 C 10.406212 11.262419 11.340545 10.619158 9.752826 29 C 9.473529 10.266922 10.229619 9.434774 8.609191 30 C 8.149357 9.000987 9.031805 8.254250 7.358822 31 C 11.765619 12.573236 12.590044 11.849684 11.036634 32 H 4.998295 5.238409 5.487047 5.389347 5.084799 33 H 4.298374 5.445184 6.348256 6.238512 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839201 3.893137 2.683750 37 H 7.265066 8.455530 9.133462 8.777418 7.672717 38 H 8.977477 10.066397 10.546130 10.052858 9.004639 39 H 11.041141 12.021385 12.331894 11.749506 10.791324 40 H 9.894615 10.590924 10.412867 9.552586 8.817899 41 H 7.491150 8.275780 8.192082 7.338501 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158409 5.493571 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853327 10.012246 11.356742 33 H 4.650646 5.280671 6.621983 7.226283 8.671584 34 H 3.871153 4.583451 6.218034 6.559859 7.927879 35 H 6.001876 7.050688 9.126740 8.863397 9.893399 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952542 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774750 3.498384 5.227469 5.401935 6.716466 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495585 13.745714 13.962550 12.959628 11.630335 33 H 9.524559 10.875762 11.432066 10.739866 9.370666 34 H 8.925869 10.206824 10.590840 9.772325 8.428682 35 H 11.131264 12.154782 12.072732 10.946677 9.804966 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313262 9.463162 9.570182 8.548664 7.261367 43 H 7.728348 8.978137 9.333058 8.520561 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850757 4.163917 0.000000 34 H 11.976944 5.218763 3.846257 0.000000 35 H 13.277871 6.134413 7.332256 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819171 37 H 6.599377 10.693909 7.232793 6.964311 10.051226 38 H 4.576851 12.497803 9.255623 8.835339 11.406542 39 H 2.671842 14.632229 11.594154 11.015846 13.117213 40 H 2.674210 13.300922 11.368308 10.294089 11.072103 41 H 4.594478 10.880480 8.940859 7.885358 8.953263 42 H 10.893358 4.585138 3.830339 4.538538 6.140805 43 H 10.707472 5.131678 2.760711 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609810 2.212513 0.000000 39 H 8.326940 4.660920 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078036 8.488083 10.397823 8.884581 43 H 3.317051 6.056966 7.692586 9.801941 9.050145 41 42 43 41 H 0.000000 42 H 6.518567 0.000000 43 H 6.678999 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962837646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000035 -0.000020 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000736 0.000000101 0.000000196 2 9 -0.000001443 -0.000001346 0.000000738 3 9 -0.000001248 -0.000000113 -0.000000614 4 8 -0.000000110 -0.000000148 0.000000106 5 1 -0.000000052 -0.000000344 0.000000375 6 7 -0.000001125 0.000000003 -0.000000584 7 7 -0.000001374 0.000000072 -0.000000847 8 7 -0.000000866 0.000000176 -0.000000611 9 7 0.000000453 0.000000214 0.000000063 10 7 0.000002093 0.000000689 0.000000437 11 6 -0.000001421 -0.000000006 -0.000000805 12 6 -0.000000686 0.000000094 -0.000000570 13 6 -0.000000522 0.000000274 -0.000000639 14 6 -0.000000399 -0.000000101 -0.000000161 15 6 -0.000000920 -0.000000267 -0.000000081 16 6 -0.000000988 -0.000000779 0.000000288 17 6 -0.000001407 -0.000001067 0.000000369 18 6 -0.000001687 -0.000000951 0.000000259 19 6 -0.000001629 -0.000000963 -0.000000075 20 6 -0.000001281 -0.000000318 -0.000000243 21 6 -0.000000167 0.000000046 -0.000000144 22 6 0.000000351 0.000000117 0.000000012 23 6 0.000001207 0.000000238 0.000000484 24 6 0.000000931 0.000000234 0.000000248 25 6 0.000001203 0.000000336 0.000000304 26 6 0.000001716 0.000000450 0.000000492 27 6 0.000001959 0.000000541 0.000000492 28 6 0.000001661 0.000000555 0.000000377 29 6 0.000001152 0.000000404 0.000000177 30 6 0.000000916 0.000000374 0.000000174 31 6 0.000001928 0.000000570 0.000000286 32 1 -0.000001848 -0.000000103 -0.000000911 33 1 -0.000000324 0.000000183 -0.000000386 34 1 -0.000000694 -0.000000759 0.000000437 35 1 -0.000002022 -0.000001334 0.000000350 36 1 -0.000000411 0.000000066 -0.000000307 37 1 0.000001561 0.000000265 0.000000578 38 1 0.000001960 0.000000452 0.000000573 39 1 0.000002354 0.000000606 0.000000634 40 1 0.000000936 0.000000412 0.000000051 41 1 0.000000530 0.000000270 -0.000000011 42 1 -0.000000792 0.000000349 -0.000000823 43 1 -0.000000229 0.000000507 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000830 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 0.000000027 Search for a local minimum. Step number 218 out of a maximum of 236 All quantities 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= -4.41D-11 DEPred=-4.73D-12 R= 9.32D+00 Trust test= 9.32D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-8.91347257D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02085 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05733 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08999 0.00000 0.00000 0.00004 0.00004 -3.08995 D80 0.05220 0.00000 0.00000 0.00004 0.00004 0.05224 D81 0.06222 0.00000 0.00000 0.00004 0.00004 0.06226 D82 -3.07877 0.00000 0.00000 0.00004 0.00004 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.790396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199662 5.353761 7.722901 2 9 0 -0.353511 7.414129 1.484362 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253632 10.187274 3.171569 20 6 0 2.052434 9.486102 4.033083 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067518 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538523 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908250 0.477495 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204896 35 1 0 -0.315130 9.996491 1.675654 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182151 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636977 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465750 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439289 4.573249 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195395 4.768619 7 N 6.499006 5.409683 3.608217 4.006298 4.649518 8 N 5.296960 5.476892 3.703879 2.859481 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585992 11.711602 11.630332 11 C 7.249720 5.498133 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036658 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982864 23 C 1.684113 8.359573 6.602207 4.424636 4.361878 24 C 2.559647 8.498679 6.067835 4.892953 4.870499 25 C 3.989777 9.719756 7.073192 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958027 9.442702 8.635253 8.546826 28 C 6.759910 12.173050 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362706 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422768 5.614062 6.127057 33 H 4.989773 6.008095 5.569252 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972145 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125410 7.670042 5.196106 5.087973 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228374 9.035948 9.010424 41 H 4.961147 9.336997 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429529 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854309 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880049 4.696405 5.041970 6.829450 13.631755 19 C 5.862074 4.229971 4.607096 6.128162 12.880221 20 C 5.190647 3.493450 3.580827 5.035042 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838304 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715361 10.717261 4.856175 3.506357 28 C 13.011000 11.899507 11.017663 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216942 3.692367 5.764248 13.110422 35 H 6.717249 5.599461 6.054672 7.747347 14.287951 36 H 6.271729 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128192 10.552210 9.423930 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986907 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971171 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318302 9.356514 8.550089 9.423761 28 C 13.023182 11.758537 9.614959 8.834608 9.578708 29 C 12.064046 10.956021 8.696540 7.932782 8.571663 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497427 9.149020 8.428145 8.946261 41 H 10.016377 9.044151 6.719624 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962544 7.366992 6.288570 25 C 7.823662 8.809554 9.055703 8.400713 7.402348 26 C 8.937732 9.958505 10.299226 9.716199 8.710707 27 C 10.163340 11.120282 11.369773 10.743395 9.795638 28 C 10.406224 11.262437 11.340565 10.619173 9.752835 29 C 9.473531 10.266926 10.229625 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254254 7.358826 31 C 11.765632 12.573255 12.590064 11.849700 11.036644 32 H 4.998292 5.238405 5.487041 5.389342 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265075 8.455543 9.133475 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041167 12.021422 12.331932 11.749532 10.791338 40 H 9.894612 10.590919 10.412865 9.552587 8.817902 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871155 4.583456 6.218043 6.559869 7.927889 35 H 6.001880 7.050696 9.126755 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630340 33 H 9.524546 10.875750 11.432061 10.739869 9.370671 34 H 8.925890 10.206844 10.590851 9.772326 8.428682 35 H 11.131300 12.154819 12.072756 10.946685 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570176 8.548670 7.261375 43 H 7.728324 8.978115 9.333050 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976956 5.218760 3.846250 0.000000 35 H 13.277896 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964321 10.051241 38 H 4.576851 12.497788 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015872 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072100 41 H 4.594478 10.880492 8.940870 7.885347 8.953251 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760712 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488054 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679022 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961335362 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000035 0.000020 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2145 1851. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1951 1835. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 0.000000131 0.000000355 2 9 -0.000001446 -0.000001368 0.000000708 3 9 -0.000001194 -0.000000102 -0.000000558 4 8 -0.000000094 -0.000000086 0.000000031 5 1 -0.000000095 -0.000000360 0.000000339 6 7 -0.000001053 0.000000013 -0.000000637 7 7 -0.000001314 0.000000081 -0.000000830 8 7 -0.000000843 0.000000149 -0.000000691 9 7 0.000000493 0.000000201 0.000000041 10 7 0.000002097 0.000000676 0.000000403 11 6 -0.000001516 -0.000000032 -0.000000786 12 6 -0.000000719 0.000000136 -0.000000515 13 6 -0.000000607 0.000000271 -0.000000600 14 6 -0.000000427 -0.000000034 -0.000000186 15 6 -0.000000870 -0.000000490 0.000000008 16 6 -0.000000941 -0.000000732 0.000000294 17 6 -0.000001371 -0.000001018 0.000000418 18 6 -0.000001720 -0.000001061 0.000000237 19 6 -0.000001702 -0.000000755 -0.000000134 20 6 -0.000001247 -0.000000401 -0.000000234 21 6 -0.000000186 0.000000048 -0.000000177 22 6 0.000000256 0.000000086 0.000000087 23 6 0.000001151 0.000000222 0.000000340 24 6 0.000000973 0.000000254 0.000000282 25 6 0.000001213 0.000000372 0.000000269 26 6 0.000001720 0.000000440 0.000000443 27 6 0.000001937 0.000000545 0.000000511 28 6 0.000001673 0.000000500 0.000000340 29 6 0.000001159 0.000000437 0.000000187 30 6 0.000000946 0.000000317 0.000000113 31 6 0.000001903 0.000000619 0.000000408 32 1 -0.000001846 -0.000000109 -0.000000913 33 1 -0.000000326 0.000000175 -0.000000373 34 1 -0.000000711 -0.000000749 0.000000459 35 1 -0.000002035 -0.000001333 0.000000357 36 1 -0.000000413 0.000000074 -0.000000293 37 1 0.000001563 0.000000275 0.000000556 38 1 0.000001935 0.000000453 0.000000578 39 1 0.000002344 0.000000605 0.000000630 40 1 0.000000946 0.000000421 0.000000057 41 1 0.000000541 0.000000272 0.000000001 42 1 -0.000000774 0.000000355 -0.000000835 43 1 -0.000000218 0.000000502 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000015 Search for a local minimum. Step number 219 out of a maximum of 236 All quantities 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= -1.36D-12 DEPred=-4.79D-12 R= 2.85D-01 Trust test= 2.85D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.28468472D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 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-3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.782972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353517 7.414119 1.484372 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733461 4.986840 6 7 0 5.151504 6.093402 1.618926 7 7 0 4.904629 8.153375 2.518821 8 7 0 4.749089 7.200253 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894514 5.982184 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432056 8.102556 2.332733 18 6 0 0.409443 9.498746 2.320009 19 6 0 1.253622 10.187269 3.171575 20 6 0 2.052429 9.486099 4.033086 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062511 6.428581 12.129254 27 6 0 0.707192 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757189 9.172977 12.538526 30 6 0 1.111743 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908254 0.477489 33 1 0 4.806016 5.068099 3.477526 34 1 0 1.175386 6.308208 3.204901 35 1 0 -0.315145 9.996481 1.675666 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182103 5.359792 11.989199 39 1 0 0.550278 6.202917 14.202503 40 1 0 0.637019 10.238033 12.704104 41 1 0 1.271602 9.382210 10.465758 42 1 0 4.678252 8.595885 4.964100 43 1 0 5.011942 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342355 14.559496 11.585990 11.711603 11.630332 11 C 7.249721 5.498137 4.849333 4.596632 5.171542 12 C 5.552903 5.623225 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783781 8.427129 7.294738 7.213428 27 C 6.054419 11.958006 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362710 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183787 13.480151 10.542723 10.552814 10.476171 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989775 6.008100 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196107 5.087973 38 H 4.385973 10.813407 8.811717 7.136280 7.039040 39 H 6.739940 12.807604 10.468864 9.416920 9.311161 40 H 7.149152 11.611979 8.228369 9.035948 9.010430 41 H 4.961147 9.337007 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675918 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881725 17 C 5.178746 4.476731 4.552790 6.588270 13.656221 18 C 5.880053 4.696408 5.041973 6.829443 13.631741 19 C 5.862078 4.229973 4.607097 6.128157 12.880210 20 C 5.190648 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810127 2.304266 7.769151 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436104 5.384585 26 C 11.282695 10.492722 9.449566 3.714921 4.829028 27 C 12.602142 11.715368 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891985 10.109217 4.213706 3.508636 30 C 10.797483 9.570044 8.758128 2.829223 4.829665 31 C 14.415213 13.251279 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717254 5.599464 6.054675 7.747339 14.287934 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128202 10.552221 9.423943 4.074446 5.627806 39 H 13.398869 12.620345 11.574394 5.819621 3.488078 40 H 12.666480 11.238252 10.561227 4.852355 3.491369 41 H 10.204722 8.823987 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815994 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021811 26 C 11.491308 9.995210 8.120741 7.290045 8.227430 27 C 12.757799 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696536 7.932781 8.571660 30 C 10.720473 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463640 9.829898 8.164816 7.335739 8.364062 39 H 13.625103 12.102630 10.237492 9.437018 10.354068 40 H 12.455586 11.497421 9.149013 8.428143 8.946261 41 H 10.016370 9.044143 6.719613 5.949649 6.509196 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366986 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958488 10.299208 9.716186 8.710700 27 C 10.163328 11.120265 11.369754 10.743382 9.795631 28 C 10.406216 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765624 12.573243 12.590051 11.849690 11.036638 32 H 4.998294 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265070 8.455536 9.133467 8.777422 7.672719 38 H 8.977489 10.066412 10.546145 10.052868 9.004644 39 H 11.041151 12.021400 12.331909 11.749516 10.791330 40 H 9.894614 10.590921 10.412866 9.552586 8.817900 41 H 7.491146 8.275775 8.192077 7.338499 6.480723 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103113 5.912485 7.107364 43 H 2.774749 3.498382 5.227465 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745711 13.962549 12.959630 11.630337 33 H 9.524554 10.875757 11.432064 10.739867 9.370668 34 H 8.925878 10.206832 10.590845 9.772325 8.428682 35 H 11.131278 12.154796 12.072741 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570180 8.548666 7.261370 43 H 7.728339 8.978129 9.333055 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218761 3.846254 0.000000 35 H 13.277880 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232791 6.964315 10.051232 38 H 4.576851 12.497797 9.255614 8.835350 11.406560 39 H 2.671842 14.632224 11.594147 11.015856 13.117231 40 H 2.674210 13.300926 11.368311 10.294087 11.072101 41 H 4.594478 10.880485 8.940863 7.885353 8.953258 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078034 8.488072 10.397815 8.884587 43 H 3.317051 6.056962 7.692571 9.801929 9.050150 41 42 43 41 H 0.000000 42 H 6.518575 0.000000 43 H 6.679008 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962136680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000021 -0.000012 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2882 2733. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 0.000000117 0.000000264 2 9 -0.000001452 -0.000001361 0.000000719 3 9 -0.000001198 -0.000000075 -0.000000566 4 8 -0.000000110 -0.000000120 0.000000096 5 1 -0.000000058 -0.000000353 0.000000367 6 7 -0.000001107 0.000000003 -0.000000612 7 7 -0.000001367 0.000000057 -0.000000823 8 7 -0.000000857 0.000000171 -0.000000644 9 7 0.000000457 0.000000176 0.000000073 10 7 0.000002097 0.000000681 0.000000419 11 6 -0.000001437 -0.000000010 -0.000000809 12 6 -0.000000700 0.000000122 -0.000000528 13 6 -0.000000533 0.000000265 -0.000000624 14 6 -0.000000417 -0.000000075 -0.000000180 15 6 -0.000000908 -0.000000378 -0.000000059 16 6 -0.000000966 -0.000000737 0.000000292 17 6 -0.000001381 -0.000001076 0.000000413 18 6 -0.000001737 -0.000001058 0.000000210 19 6 -0.000001641 -0.000000728 -0.000000089 20 6 -0.000001283 -0.000000446 -0.000000240 21 6 -0.000000177 0.000000040 -0.000000123 22 6 0.000000332 0.000000111 0.000000028 23 6 0.000001198 0.000000240 0.000000428 24 6 0.000000950 0.000000263 0.000000216 25 6 0.000001207 0.000000336 0.000000293 26 6 0.000001721 0.000000443 0.000000481 27 6 0.000001959 0.000000532 0.000000489 28 6 0.000001666 0.000000534 0.000000359 29 6 0.000001155 0.000000416 0.000000167 30 6 0.000000920 0.000000367 0.000000153 31 6 0.000001913 0.000000597 0.000000352 32 1 -0.000001847 -0.000000103 -0.000000916 33 1 -0.000000324 0.000000181 -0.000000386 34 1 -0.000000701 -0.000000746 0.000000441 35 1 -0.000002030 -0.000001323 0.000000346 36 1 -0.000000410 0.000000055 -0.000000305 37 1 0.000001566 0.000000282 0.000000565 38 1 0.000001951 0.000000458 0.000000573 39 1 0.000002349 0.000000604 0.000000633 40 1 0.000000940 0.000000417 0.000000053 41 1 0.000000534 0.000000266 -0.000000002 42 1 -0.000000789 0.000000345 -0.000000826 43 1 -0.000000229 0.000000512 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000011 Search for a local minimum. Step number 220 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.68D-11 DEPred=-1.78D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.92811385D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 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D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.329220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353761 7.722902 2 9 0 -0.353511 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740260 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062534 6.428582 12.129260 27 6 0 0.707217 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757169 9.172975 12.538523 30 6 0 1.111721 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908250 0.477494 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315132 9.996490 1.675656 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182145 5.359794 11.989209 39 1 0 0.550322 6.202919 14.202514 40 1 0 0.636982 10.238030 12.704098 41 1 0 1.271562 9.382208 10.465751 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499007 5.409683 3.608217 4.006298 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559508 11.585991 11.711602 11.630332 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719755 7.073191 6.352114 6.306129 26 C 4.675927 10.783799 8.427128 7.294737 7.213431 27 C 6.054418 11.958024 9.442702 8.635253 8.546825 28 C 6.759910 12.173049 9.297977 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480162 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614062 6.127056 33 H 4.989773 6.008096 5.569252 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813432 8.811714 7.136279 7.039046 39 H 6.739939 12.807628 10.468863 9.416920 9.311166 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951454 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552788 6.588275 13.656231 18 C 5.880050 4.696406 5.041971 6.829449 13.631753 19 C 5.862075 4.229972 4.607096 6.128161 12.880219 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602136 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747346 14.287949 36 H 6.271730 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423931 4.074445 5.627806 39 H 13.398861 12.620337 11.574384 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823995 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491303 9.995203 8.120733 7.290044 8.227436 27 C 12.757795 11.318302 9.356515 8.550089 9.423760 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463631 9.829887 8.164803 7.335737 8.364069 39 H 13.625096 12.102622 10.237482 9.437017 10.354075 40 H 12.455592 11.497426 9.149019 8.428145 8.946261 41 H 10.016377 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969102 4.261263 2.989596 22 C 4.476019 5.642016 6.061663 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288570 25 C 7.823661 8.809553 9.055701 8.400712 7.402347 26 C 8.937731 9.958503 10.299224 9.716197 8.710706 27 C 10.163339 11.120280 11.369770 10.743393 9.795637 28 C 10.406223 11.262435 11.340563 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765630 12.573253 12.590062 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133473 8.777426 7.672722 38 H 8.977504 10.066433 10.546165 10.052881 9.004651 39 H 11.041165 12.021419 12.331929 11.749530 10.791337 40 H 9.894612 10.590919 10.412864 9.552587 8.817901 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871154 4.583456 6.218043 6.559868 7.927889 35 H 6.001879 7.050696 9.126754 8.863412 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925889 10.206843 10.590851 9.772326 8.428682 35 H 11.131297 12.154816 12.072754 10.946684 9.804969 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978117 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277893 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964320 10.051240 38 H 4.576851 12.497789 9.255603 8.835366 11.406584 39 H 2.671842 14.632218 11.594138 11.015870 13.117255 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885347 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488057 10.397803 8.884595 43 H 3.317052 6.056957 7.692551 9.801913 9.050159 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679020 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961465127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000019 0.000011 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1734 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2524 1381. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 0.000000127 0.000000326 2 9 -0.000001450 -0.000001368 0.000000707 3 9 -0.000001207 -0.000000100 -0.000000570 4 8 -0.000000097 -0.000000104 0.000000047 5 1 -0.000000086 -0.000000356 0.000000347 6 7 -0.000001068 0.000000008 -0.000000628 7 7 -0.000001330 0.000000073 -0.000000828 8 7 -0.000000845 0.000000156 -0.000000682 9 7 0.000000485 0.000000192 0.000000046 10 7 0.000002098 0.000000677 0.000000405 11 6 -0.000001495 -0.000000019 -0.000000792 12 6 -0.000000715 0.000000130 -0.000000514 13 6 -0.000000589 0.000000269 -0.000000610 14 6 -0.000000425 -0.000000038 -0.000000175 15 6 -0.000000874 -0.000000454 -0.000000007 16 6 -0.000000947 -0.000000737 0.000000299 17 6 -0.000001381 -0.000001032 0.000000409 18 6 -0.000001729 -0.000001062 0.000000225 19 6 -0.000001684 -0.000000740 -0.000000117 20 6 -0.000001242 -0.000000412 -0.000000227 21 6 -0.000000184 0.000000045 -0.000000168 22 6 0.000000278 0.000000096 0.000000071 23 6 0.000001167 0.000000230 0.000000369 24 6 0.000000964 0.000000254 0.000000269 25 6 0.000001211 0.000000363 0.000000274 26 6 0.000001720 0.000000446 0.000000450 27 6 0.000001943 0.000000540 0.000000503 28 6 0.000001672 0.000000510 0.000000344 29 6 0.000001160 0.000000429 0.000000180 30 6 0.000000942 0.000000324 0.000000124 31 6 0.000001903 0.000000614 0.000000399 32 1 -0.000001846 -0.000000107 -0.000000914 33 1 -0.000000325 0.000000175 -0.000000378 34 1 -0.000000708 -0.000000753 0.000000452 35 1 -0.000002032 -0.000001329 0.000000356 36 1 -0.000000412 0.000000069 -0.000000294 37 1 0.000001563 0.000000277 0.000000558 38 1 0.000001939 0.000000453 0.000000577 39 1 0.000002344 0.000000604 0.000000633 40 1 0.000000944 0.000000422 0.000000057 41 1 0.000000540 0.000000271 -0.000000000 42 1 -0.000000777 0.000000354 -0.000000832 43 1 -0.000000221 0.000000504 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000009 Search for a local minimum. Step number 221 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -3.27D-11 DEPred=-1.33D-12 R= 2.46D+01 Trust test= 2.46D+01 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.09030962D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00001 -0.00001 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00001 -0.00001 0.05222 D81 0.06226 -0.00000 0.00000 -0.00001 -0.00001 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00001 -0.00001 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 0.000009 0.000004 NO Predicted change in Energy=-6.574305D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171573 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129256 27 6 0 0.707200 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908253 0.477491 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182116 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271589 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054418 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422768 5.614061 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196106 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951451 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666482 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102628 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958493 10.299213 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262429 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358824 31 C 11.765626 12.573246 12.590054 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265071 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066419 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749520 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131284 12.154802 12.072745 10.946681 9.804968 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218761 3.846254 0.000000 35 H 13.277884 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497794 9.255611 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117238 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953256 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801924 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961930101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000013 -0.000007 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2177. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2477. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2342 1467. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 0.000000096 0.000000185 2 9 -0.000001433 -0.000001337 0.000000747 3 9 -0.000001191 -0.000000095 -0.000000571 4 8 -0.000000059 -0.000000097 0.000000090 5 1 -0.000000110 -0.000000362 0.000000367 6 7 -0.000001101 0.000000016 -0.000000617 7 7 -0.000001358 0.000000059 -0.000000831 8 7 -0.000000853 0.000000181 -0.000000652 9 7 0.000000453 0.000000317 0.000000091 10 7 0.000002104 0.000000671 0.000000392 11 6 -0.000001447 -0.000000017 -0.000000798 12 6 -0.000000701 0.000000119 -0.000000538 13 6 -0.000000574 0.000000256 -0.000000645 14 6 -0.000000364 -0.000000071 -0.000000312 15 6 -0.000000954 -0.000000315 -0.000000085 16 6 -0.000000977 -0.000000769 0.000000294 17 6 -0.000001348 -0.000000938 0.000000404 18 6 -0.000001584 -0.000000773 0.000000368 19 6 -0.000001714 -0.000001439 -0.000000154 20 6 -0.000001399 -0.000000152 -0.000000344 21 6 -0.000000131 0.000000074 -0.000000245 22 6 0.000000291 0.000000006 0.000000112 23 6 0.000001171 0.000000226 0.000000502 24 6 0.000000939 0.000000172 0.000000304 25 6 0.000001204 0.000000368 0.000000296 26 6 0.000001727 0.000000446 0.000000460 27 6 0.000001968 0.000000452 0.000000486 28 6 0.000001680 0.000000500 0.000000317 29 6 0.000001164 0.000000475 0.000000101 30 6 0.000000932 0.000000331 0.000000116 31 6 0.000001865 0.000000663 0.000000521 32 1 -0.000001846 -0.000000107 -0.000000909 33 1 -0.000000326 0.000000172 -0.000000379 34 1 -0.000000701 -0.000000752 0.000000446 35 1 -0.000002004 -0.000001372 0.000000379 36 1 -0.000000415 0.000000134 -0.000000287 37 1 0.000001557 0.000000250 0.000000583 38 1 0.000001965 0.000000446 0.000000578 39 1 0.000002359 0.000000603 0.000000655 40 1 0.000000921 0.000000439 0.000000065 41 1 0.000000520 0.000000273 -0.000000007 42 1 -0.000000788 0.000000361 -0.000000817 43 1 -0.000000216 0.000000493 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000056 Search for a local minimum. Step number 222 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.96474830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 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0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07415 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76282 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 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-3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D77 -3.13038 0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08997 0.00000 0.00000 0.00006 0.00006 -3.08991 D80 0.05222 0.00000 0.00000 0.00006 0.00006 0.05228 D81 0.06224 0.00000 0.00000 0.00006 0.00006 0.06230 D82 -3.07875 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0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.256798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199647 5.353762 7.722899 2 9 0 -0.353499 7.414151 1.484343 3 9 0 2.963322 10.151451 4.811902 4 8 0 2.740242 5.924221 5.048012 5 1 0 1.794795 5.733471 4.986838 6 7 0 5.151499 6.093385 1.618936 7 7 0 4.904639 8.153359 2.518832 8 7 0 4.749083 7.200238 3.462778 9 7 0 1.888302 7.724066 8.746886 10 7 0 -0.113395 9.155260 15.937400 11 6 0 5.144350 7.439305 1.435004 12 6 0 4.894500 5.982167 2.908594 13 6 0 4.423710 7.547748 4.821994 14 6 0 2.926492 7.315734 5.137598 15 6 0 2.019884 8.094281 4.129276 16 6 0 1.196837 7.390939 3.244493 17 6 0 0.432073 8.102581 2.332711 18 6 0 0.409472 9.498770 2.319988 19 6 0 1.253648 10.187284 3.171562 20 6 0 2.052442 9.486108 4.033081 21 6 0 2.575571 7.839580 6.472953 22 6 0 2.212786 7.118833 7.595196 23 6 0 1.762066 5.501672 9.342431 24 6 0 1.641624 6.846402 9.726004 25 6 0 1.267528 7.319210 11.067519 26 6 0 1.062588 6.428585 12.129275 27 6 0 0.707274 6.896657 13.384018 28 6 0 0.552448 8.273061 13.593232 29 6 0 0.757121 9.172970 12.538515 30 6 0 1.111671 8.694491 11.288467 31 6 0 0.185259 8.759830 14.886368 32 1 0 5.327097 7.908238 0.477503 33 1 0 4.805990 5.068083 3.477532 34 1 0 1.175381 6.308225 3.204884 35 1 0 -0.315105 9.996513 1.675638 36 1 0 2.591958 8.917317 6.599776 37 1 0 1.604504 4.619036 9.947615 38 1 0 1.182242 5.359800 11.989233 39 1 0 0.550422 6.202922 14.202541 40 1 0 0.636895 10.238021 12.704081 41 1 0 1.271470 9.382202 10.465731 42 1 0 4.678251 8.595867 4.964111 43 1 0 5.011922 6.930201 5.505249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048641 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439293 4.573249 0.966435 0.000000 6 N 6.820472 5.662820 5.608124 4.195395 4.768623 7 N 6.499003 5.409678 3.608220 4.006298 4.649521 8 N 5.296955 5.476888 3.703882 2.859481 3.633453 9 N 2.600737 7.606988 4.746785 4.200824 4.255488 10 N 9.342354 14.559532 11.585995 11.711602 11.630332 11 C 7.249717 5.498127 4.849336 4.596634 5.171548 12 C 5.552896 5.623216 4.973425 3.036658 3.740203 13 C 4.263248 5.829193 2.985314 2.349679 3.198432 14 C 3.325871 4.910631 2.854598 1.406777 1.951159 15 C 4.522929 3.618176 2.363896 2.464174 2.521805 16 C 5.021139 2.345679 3.632860 2.790348 2.478007 17 C 6.303526 1.345655 4.092858 4.176811 3.809735 18 C 7.041112 2.371933 3.627365 5.064781 4.817539 19 C 6.706155 3.622140 2.369595 4.889246 4.839887 20 C 5.541905 4.071563 1.370747 3.766987 3.880505 21 C 2.807664 5.800575 2.873011 2.392943 2.693296 22 C 1.769734 6.634422 4.184113 2.862421 2.982863 23 C 1.684113 8.359590 6.602208 4.424637 4.361879 24 C 2.559647 8.498696 6.067836 4.892953 4.870500 25 C 3.989777 9.719775 7.073193 6.352114 6.306129 26 C 4.675927 10.783841 8.427127 7.294737 7.213440 27 C 6.054418 11.958065 9.442702 8.635253 8.546832 28 C 6.759910 12.173071 9.297980 9.128213 9.058861 29 C 6.313271 11.248184 8.094770 8.402070 8.362699 30 C 5.005741 9.995342 6.891825 7.019254 6.996058 31 C 8.183786 13.480185 10.542728 10.552813 10.476170 32 H 8.294700 5.790252 5.422771 5.614062 6.127061 33 H 4.989767 6.008091 5.569255 2.732525 3.433372 34 H 4.729966 2.553587 4.533170 2.448135 1.972150 35 H 8.027981 2.589722 4.539630 6.106686 5.795623 36 H 3.756892 6.091213 2.203972 3.374698 3.657036 37 H 2.417309 9.125428 7.670043 5.196107 5.087975 38 H 4.385973 10.813491 8.811711 7.136280 7.039061 39 H 6.739939 12.807682 10.468862 9.416921 9.311178 40 H 7.149151 11.611961 8.228381 9.035947 9.010413 41 H 4.961146 9.336974 5.951462 6.592921 6.603436 42 H 4.926017 6.230870 2.320342 3.301608 4.063022 43 H 3.913058 6.722323 3.879941 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007200 6.933343 6.031606 0.000000 10 N 15.559968 14.361143 13.530780 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009155 15.521207 12 C 1.319711 2.205922 1.346091 6.793901 14.314234 13 C 3.592274 2.429529 1.440174 4.675912 12.112871 14 C 4.338868 3.387125 2.477943 3.777769 11.369278 15 C 4.484686 3.304366 2.948231 4.634296 12.046092 16 C 4.468270 3.854305 3.564053 5.555666 12.881747 17 C 5.178738 4.476725 4.552785 6.588287 13.656252 18 C 5.880046 4.696403 5.041968 6.829461 13.631775 19 C 5.862073 4.229969 4.607094 6.128170 12.880236 20 C 5.190647 3.493451 3.580827 5.035047 12.104260 21 C 5.765942 4.599792 3.767502 2.378330 9.926596 22 C 6.738194 5.838303 4.849362 1.340891 8.896658 23 C 8.455220 7.966725 6.810118 2.304266 7.769149 24 C 8.866274 8.018649 7.000679 1.337840 6.855097 25 C 10.289004 9.327617 8.364657 2.436105 5.384585 26 C 11.282676 10.492703 9.449543 3.714920 4.829028 27 C 12.602125 11.715351 10.717248 4.856174 3.506357 28 C 13.010996 11.899505 11.017659 5.056972 2.591668 29 C 12.166824 10.891995 10.109225 4.213708 3.508636 30 C 10.797491 9.570054 8.758138 2.829225 4.829665 31 C 14.415208 13.251275 12.399969 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582799 14.005487 34 H 4.286129 4.216937 3.692363 5.764256 13.110435 35 H 6.717245 5.599458 6.054670 7.747359 14.287975 36 H 6.271731 4.752497 4.176399 2.555203 9.724544 37 H 9.171793 8.863924 7.655332 3.341183 7.707530 38 H 11.128172 10.552189 9.423906 4.074443 5.627807 39 H 13.398845 12.620320 11.574365 5.819620 3.488078 40 H 12.666495 11.238272 10.561245 4.852358 3.491369 41 H 10.204741 8.824011 8.117642 2.466642 5.648761 42 H 4.204352 2.495286 2.051049 4.780506 11.986903 43 H 3.977836 3.228980 2.076943 4.571152 11.834252 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560651 1.563581 0.000000 16 C 4.342747 3.971169 3.595248 2.565387 1.398191 17 C 4.842661 4.974037 4.736828 3.835185 2.397678 18 C 5.238670 5.729610 5.116701 4.363480 2.799918 19 C 5.069969 5.568479 4.443013 3.861282 2.425900 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422082 22 C 6.829695 5.517955 3.572506 2.566697 3.605733 23 C 8.815989 7.171978 5.630730 4.725180 5.827956 24 C 9.020050 7.602971 5.681655 4.787967 5.746620 25 C 10.384100 9.028326 7.001450 6.157609 7.021823 26 C 11.491291 9.995188 8.120715 7.290043 8.227450 27 C 12.757784 11.318289 9.356499 8.550088 9.423773 28 C 13.023180 11.758533 9.614955 8.834609 9.578715 29 C 12.064051 10.956025 8.696546 7.932784 8.571664 30 C 10.720482 9.585863 7.355263 6.559554 7.241486 31 C 14.397068 13.166603 10.987503 10.229286 10.932695 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367531 4.164737 34 H 4.490493 3.745123 3.834463 2.795862 2.181211 35 H 6.033479 6.691423 6.192929 5.447907 3.884714 36 H 5.947613 5.248011 2.896816 2.194299 2.666088 37 H 9.641005 7.888600 6.541962 5.670635 6.789915 38 H 11.463612 9.829862 8.164774 7.335734 8.364087 39 H 13.625081 12.102602 10.237459 9.437015 10.354092 40 H 12.455604 11.497437 9.149034 8.428148 8.946259 41 H 10.016391 9.044164 6.719643 5.949655 6.509188 42 H 3.742924 3.332168 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797872 2.392623 1.382702 0.000000 20 C 2.396594 2.725987 2.373646 1.368186 0.000000 21 C 3.539087 4.669621 4.969106 4.261264 2.989598 22 C 4.476026 5.642025 6.061671 5.468443 4.279996 23 C 6.408873 7.594062 8.192741 7.764861 6.644490 24 C 6.519535 7.596168 7.962557 7.367002 6.288576 25 C 7.823674 8.809570 9.055719 8.400725 7.402355 26 C 8.937757 9.958538 10.299257 9.716220 8.710718 27 C 10.163364 11.120314 11.369804 10.743417 9.795650 28 C 10.406237 11.262454 11.340583 10.619187 9.752843 29 C 9.473533 10.266928 10.229628 9.434785 8.609200 30 C 8.149357 9.000988 9.031809 8.254255 7.358827 31 C 11.765645 12.573273 12.590084 11.849715 11.036652 32 H 4.998288 5.238400 5.487038 5.389341 5.084798 33 H 4.298367 5.445176 6.348249 6.238507 5.235418 34 H 1.083651 2.129062 3.398417 3.879992 3.399130 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941334 4.851468 4.839206 3.893139 2.683752 37 H 7.265087 8.455557 9.133488 8.777436 7.672728 38 H 8.977539 10.066480 10.546210 10.052911 9.004667 39 H 11.041198 12.021463 12.331972 11.749560 10.791353 40 H 9.894605 10.590910 10.412857 9.552584 8.817901 41 H 7.491126 8.275750 8.192055 7.338486 6.480718 42 H 4.065610 5.019724 5.101871 4.180160 2.924759 43 H 4.458494 5.693372 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022790 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403748 3.775792 2.420455 28 C 7.414803 6.329724 5.216616 4.263463 2.792919 29 C 6.471146 5.547508 4.970241 3.755727 2.420902 30 C 5.105199 4.163581 3.795282 2.477414 1.401609 31 C 8.794658 7.743703 6.620963 5.693116 4.222594 32 H 6.597047 7.809202 9.853321 10.012241 11.356738 33 H 4.650646 5.280666 6.621971 7.226273 8.671574 34 H 3.871157 4.583463 6.218055 6.559879 7.927901 35 H 6.001883 7.050705 9.126771 8.863429 9.893438 36 H 1.085297 2.090257 4.458419 3.868478 4.926337 37 H 4.836130 3.486097 1.081722 2.238671 2.942563 38 H 6.206450 4.843943 2.713279 2.746493 2.167053 39 H 8.156372 6.874544 5.057717 4.652330 3.404218 40 H 6.952549 6.189788 5.916055 4.624014 3.405215 41 H 4.474666 3.774770 4.069520 2.667301 2.148976 42 H 2.696264 3.896506 6.103102 5.912475 7.107354 43 H 2.774748 3.498374 5.227448 5.401916 6.716447 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791494 2.428778 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495567 13.745697 13.962547 12.959638 11.630347 33 H 9.524530 10.875736 11.432055 10.739871 9.370674 34 H 8.925915 10.206868 10.590864 9.772326 8.428680 35 H 11.131337 12.154856 12.072778 10.946688 9.804970 36 H 6.253649 7.325370 7.313214 6.220981 4.921862 37 H 2.885789 4.219176 5.267755 5.307460 4.318576 38 H 1.084541 2.129073 3.384752 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145872 1.084148 42 H 8.313225 9.463129 9.570172 8.548678 7.261385 43 H 7.728297 8.978091 9.333040 8.520573 7.195157 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850746 4.163917 0.000000 34 H 11.976969 5.218754 3.846246 0.000000 35 H 13.277919 6.134401 7.332248 4.261879 0.000000 36 H 8.630447 6.780962 5.428346 4.509916 5.819176 37 H 6.599372 10.693904 7.232782 6.964333 10.051257 38 H 4.576852 12.497771 9.255576 8.835403 11.406638 39 H 2.671842 14.632204 11.594116 11.015903 13.117308 40 H 2.674210 13.300943 11.368325 10.294076 11.072090 41 H 4.594478 10.880505 8.940882 7.885332 8.953230 42 H 10.893349 4.585137 3.830339 4.538533 6.140804 43 H 10.707455 5.131678 2.760712 4.516368 7.241920 36 37 38 39 40 36 H 0.000000 37 H 5.536995 0.000000 38 H 6.609801 2.212518 0.000000 39 H 8.326935 4.660920 2.451282 0.000000 40 H 6.544392 6.333037 4.960388 4.305216 0.000000 41 H 4.111620 4.802822 4.302178 4.958979 2.478976 42 H 2.670459 7.078024 8.488024 10.397776 8.884614 43 H 3.317053 6.056946 7.692506 9.801877 9.050177 41 42 43 41 H 0.000000 42 H 6.518612 0.000000 43 H 6.679047 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167035 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5958841634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2027 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000827 0.000000191 0.000000472 2 9 -0.000001479 -0.000001413 0.000000653 3 9 -0.000001183 -0.000000089 -0.000000530 4 8 -0.000000150 -0.000000089 -0.000000002 5 1 -0.000000042 -0.000000345 0.000000328 6 7 -0.000001024 0.000000003 -0.000000671 7 7 -0.000001301 0.000000086 -0.000000798 8 7 -0.000000833 0.000000133 -0.000000742 9 7 0.000000515 0.000000080 0.000000020 10 7 0.000002089 0.000000684 0.000000427 11 6 -0.000001544 -0.000000040 -0.000000789 12 6 -0.000000744 0.000000158 -0.000000455 13 6 -0.000000593 0.000000285 -0.000000550 14 6 -0.000000507 -0.000000073 -0.000000079 15 6 -0.000000788 -0.000000579 0.000000083 16 6 -0.000000923 -0.000000709 0.000000278 17 6 -0.000001386 -0.000001137 0.000000455 18 6 -0.000001869 -0.000001319 0.000000073 19 6 -0.000001609 -0.000000098 -0.000000034 20 6 -0.000001160 -0.000000649 -0.000000176 21 6 -0.000000236 0.000000051 -0.000000044 22 6 0.000000272 0.000000151 -0.000000016 23 6 0.000001146 0.000000235 0.000000238 24 6 0.000000997 0.000000330 0.000000226 25 6 0.000001219 0.000000347 0.000000265 26 6 0.000001722 0.000000452 0.000000441 27 6 0.000001919 0.000000663 0.000000528 28 6 0.000001669 0.000000512 0.000000342 29 6 0.000001139 0.000000373 0.000000292 30 6 0.000000936 0.000000324 0.000000149 31 6 0.000001958 0.000000553 0.000000235 32 1 -0.000001846 -0.000000106 -0.000000922 33 1 -0.000000326 0.000000182 -0.000000380 34 1 -0.000000720 -0.000000745 0.000000464 35 1 -0.000002078 -0.000001289 0.000000318 36 1 -0.000000410 -0.000000006 -0.000000299 37 1 0.000001572 0.000000303 0.000000535 38 1 0.000001916 0.000000461 0.000000575 39 1 0.000002336 0.000000607 0.000000608 40 1 0.000000964 0.000000388 0.000000046 41 1 0.000000554 0.000000271 0.000000007 42 1 -0.000000771 0.000000342 -0.000000850 43 1 -0.000000229 0.000000522 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000058 Search for a local minimum. Step number 223 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 5.46D-12 DEPred=-1.26D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.37627040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 -0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07415 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08195 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13609 D5 -2.86533 0.00000 0.00000 0.00001 0.00001 -2.86532 D6 -0.76282 0.00000 0.00000 0.00001 0.00001 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00001 -0.00001 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17861 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00001 -0.00001 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00001 -0.00001 1.19649 D49 2.22989 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00001 -0.00001 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02927 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 -0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05733 D62 -3.13983 -0.00000 0.00000 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0.05222 D81 0.06230 -0.00000 0.00000 -0.00006 -0.00006 0.06224 D82 -3.07869 -0.00000 0.00000 -0.00006 -0.00006 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13477 -0.00000 0.00000 -0.00001 -0.00001 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00001 0.00001 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.366799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811899 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794822 5.733462 4.986840 6 7 0 5.151503 6.093399 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155267 15.937389 11 6 0 5.144340 7.439318 1.434992 12 6 0 4.894512 5.982182 2.908588 13 6 0 4.423719 7.547763 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019883 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102559 2.332731 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253623 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762084 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062516 6.428582 12.129255 27 6 0 0.707197 6.896655 13.383996 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757185 9.172977 12.538525 30 6 0 1.111739 8.694497 11.288480 31 6 0 0.185245 8.759835 14.886359 32 1 0 5.327078 7.908251 0.477490 33 1 0 4.806014 5.068098 3.477528 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315143 9.996484 1.675664 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182112 5.359792 11.989201 39 1 0 0.550287 6.202917 14.202505 40 1 0 0.637011 10.238032 12.704103 41 1 0 1.271594 9.382210 10.465757 42 1 0 4.678251 8.595884 4.964100 43 1 0 5.011940 6.930222 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048628 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791795 4.439287 4.573248 0.966435 0.000000 6 N 6.820476 5.662830 5.608122 4.195393 4.768616 7 N 6.499007 5.409684 3.608218 4.006296 4.649515 8 N 5.296960 5.476894 3.703879 2.859479 3.633449 9 N 2.600736 7.606971 4.746783 4.200824 4.255489 10 N 9.342354 14.559498 11.585989 11.711603 11.630332 11 C 7.249720 5.498135 4.849335 4.596631 5.171541 12 C 5.552901 5.623224 4.973423 3.036656 3.740197 13 C 4.263254 5.829195 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021130 2.345679 3.632859 2.790347 2.478001 17 C 6.303515 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817534 19 C 6.706148 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982866 23 C 1.684113 8.359568 6.602206 4.424638 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073190 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442701 8.635254 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019256 6.996070 31 C 8.183786 13.480153 10.542722 10.552814 10.476171 32 H 8.294703 5.790261 5.422770 5.614059 6.127053 33 H 4.989772 6.008099 5.569252 2.732523 3.433367 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027968 2.589722 4.539631 6.106685 5.795618 36 H 3.756891 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670041 5.196107 5.087974 38 H 4.385973 10.813413 8.811716 7.136281 7.039041 39 H 6.739939 12.807609 10.468863 9.416921 9.311162 40 H 7.149151 11.611978 8.228369 9.035948 9.010429 41 H 4.961147 9.337005 5.951450 6.592923 6.603458 42 H 4.926023 6.230872 2.320339 3.301608 4.063022 43 H 3.913068 6.722326 3.879938 2.526182 3.471430 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521210 12 C 1.319711 2.205922 1.346091 6.793903 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369276 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854309 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880054 4.696408 5.041973 6.829444 13.631743 19 C 5.862079 4.229974 4.607098 6.128157 12.880211 20 C 5.190649 3.493452 3.580828 5.035039 12.104245 21 C 5.765941 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455225 7.966730 6.810125 2.304266 7.769150 24 C 8.866278 8.018654 7.000685 1.337840 6.855097 25 C 10.289009 9.327622 8.364663 2.436104 5.384585 26 C 11.282692 10.492721 9.449564 3.714921 4.829027 27 C 12.602140 11.715367 10.717267 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891987 10.109218 4.213706 3.508636 30 C 10.797483 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251279 12.399974 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582802 14.005493 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717255 5.599465 6.054675 7.747340 14.287936 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171797 8.863929 7.655338 3.341183 7.707535 38 H 11.128199 10.552219 9.423940 4.074446 5.627806 39 H 13.398866 12.620343 11.574392 5.819621 3.488078 40 H 12.666481 11.238254 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117619 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571160 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595250 2.565386 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238677 5.729616 5.116702 4.363480 2.799918 19 C 5.069975 5.568484 4.443014 3.861283 2.425902 20 C 4.527617 4.649664 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517957 3.572510 2.566697 3.605727 23 C 8.815993 7.171984 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491307 9.995207 8.120740 7.290045 8.227432 27 C 12.757798 11.318306 9.356521 8.550089 9.423755 28 C 13.023184 11.758538 9.614962 8.834607 9.578703 29 C 12.064044 10.956019 8.696537 7.932781 8.571661 30 C 10.720474 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834466 2.795863 2.181212 35 H 6.033488 6.691430 6.192931 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666086 37 H 9.641009 7.888606 6.541970 5.670634 6.789906 38 H 11.463638 9.829894 8.164814 7.335739 8.364063 39 H 13.625102 12.102628 10.237490 9.437018 10.354069 40 H 12.455588 11.497421 9.149014 8.428143 8.946260 41 H 10.016372 9.044144 6.719615 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476017 5.642014 6.061660 5.468435 4.279990 23 C 6.408858 7.594043 8.192722 7.764848 6.644481 24 C 6.519520 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400706 7.402344 26 C 8.937722 9.958491 10.299211 9.716188 8.710701 27 C 10.163330 11.120268 11.369757 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619164 9.752830 29 C 9.473530 10.266924 10.229621 9.434777 8.609193 30 C 8.149358 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849691 11.036638 32 H 4.998293 5.238407 5.487046 5.389347 5.084800 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176046 3.379842 36 H 3.941332 4.851464 4.839202 3.893137 2.683750 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977492 10.066417 10.546149 10.052870 9.004645 39 H 11.041154 12.021403 12.331913 11.749519 10.791331 40 H 9.894613 10.590921 10.412865 9.552585 8.817899 41 H 7.491145 8.275774 8.192076 7.338497 6.480722 42 H 4.065611 5.019725 5.101872 4.180160 2.924758 43 H 4.458496 5.693374 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650645 5.280668 6.621978 7.226279 8.671580 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896511 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959631 11.630338 33 H 9.524551 10.875754 11.432062 10.739866 9.370667 34 H 8.925880 10.206834 10.590846 9.772325 8.428682 35 H 11.131281 12.154799 12.072743 10.946680 9.804967 36 H 6.253651 7.325371 7.313211 6.220975 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313254 9.463155 9.570180 8.548668 7.261371 43 H 7.728336 8.978126 9.333053 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277882 6.134411 7.332254 4.261878 0.000000 36 H 8.630444 6.780962 5.428344 4.509914 5.819172 37 H 6.599376 10.693907 7.232788 6.964317 10.051234 38 H 4.576851 12.497795 9.255610 8.835354 11.406564 39 H 2.671842 14.632223 11.594143 11.015859 13.117235 40 H 2.674210 13.300928 11.368311 10.294086 11.072100 41 H 4.594478 10.880487 8.940863 7.885352 8.953256 42 H 10.893356 4.585138 3.830339 4.538536 6.140804 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660921 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478975 42 H 2.670457 7.078033 8.488070 10.397813 8.884589 43 H 3.317051 6.056960 7.692567 9.801926 9.050152 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679010 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962197691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000058 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2162 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2843 1373. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 0.000000087 0.000000205 2 9 -0.000001446 -0.000001342 0.000000736 3 9 -0.000001212 -0.000000058 -0.000000585 4 8 -0.000000101 -0.000000136 0.000000148 5 1 -0.000000058 -0.000000362 0.000000382 6 7 -0.000001146 0.000000005 -0.000000587 7 7 -0.000001399 0.000000030 -0.000000832 8 7 -0.000000861 0.000000186 -0.000000602 9 7 0.000000439 0.000000163 0.000000062 10 7 0.000002104 0.000000677 0.000000407 11 6 -0.000001389 0.000000014 -0.000000828 12 6 -0.000000682 0.000000112 -0.000000546 13 6 -0.000000506 0.000000253 -0.000000648 14 6 -0.000000397 -0.000000027 -0.000000173 15 6 -0.000000952 -0.000000362 -0.000000114 16 6 -0.000000964 -0.000000709 0.000000321 17 6 -0.000001386 -0.000001092 0.000000400 18 6 -0.000001753 -0.000001086 0.000000205 19 6 -0.000001654 -0.000000671 -0.000000117 20 6 -0.000001270 -0.000000512 -0.000000208 21 6 -0.000000170 0.000000009 -0.000000130 22 6 0.000000365 0.000000138 0.000000046 23 6 0.000001234 0.000000234 0.000000475 24 6 0.000000935 0.000000280 0.000000181 25 6 0.000001204 0.000000334 0.000000295 26 6 0.000001716 0.000000428 0.000000508 27 6 0.000001972 0.000000480 0.000000476 28 6 0.000001661 0.000000548 0.000000384 29 6 0.000001166 0.000000426 0.000000115 30 6 0.000000919 0.000000395 0.000000152 31 6 0.000001891 0.000000613 0.000000403 32 1 -0.000001847 -0.000000101 -0.000000915 33 1 -0.000000320 0.000000180 -0.000000392 34 1 -0.000000694 -0.000000743 0.000000424 35 1 -0.000002009 -0.000001317 0.000000354 36 1 -0.000000407 0.000000048 -0.000000314 37 1 0.000001567 0.000000281 0.000000574 38 1 0.000001959 0.000000456 0.000000569 39 1 0.000002347 0.000000600 0.000000637 40 1 0.000000938 0.000000430 0.000000055 41 1 0.000000534 0.000000259 -0.000000004 42 1 -0.000000793 0.000000340 -0.000000820 43 1 -0.000000228 0.000000512 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 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 0.000000023 Search for a local minimum. Step number 224 out of a maximum of 236 All quantities 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= -1.00D-11 DEPred=-1.37D-11 R= 7.32D-01 Trust test= 7.32D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-6.92233224D-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= 1.28679246D-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 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 -0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05733 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00003 0.00003 0.06227 D82 -3.07875 0.00000 0.00000 0.00003 0.00003 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.999801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199659 5.353761 7.722901 2 9 0 -0.353508 7.414134 1.484357 3 9 0 2.963316 10.151451 4.811900 4 8 0 2.740255 5.924220 5.048014 5 1 0 1.794809 5.733466 4.986839 6 7 0 5.151501 6.093394 1.618931 7 7 0 4.904635 8.153367 2.518827 8 7 0 4.749086 7.200246 3.462773 9 7 0 1.888307 7.724066 8.746886 10 7 0 -0.113403 9.155264 15.937394 11 6 0 5.144345 7.439313 1.434998 12 6 0 4.894507 5.982176 2.908590 13 6 0 4.423715 7.547756 4.821991 14 6 0 2.926499 7.315734 5.137598 15 6 0 2.019884 8.094276 4.129280 16 6 0 1.196835 7.390930 3.244501 17 6 0 0.432065 8.102568 2.332722 18 6 0 0.409458 9.498758 2.319998 19 6 0 1.253635 10.187277 3.171568 20 6 0 2.052435 9.486103 4.033083 21 6 0 2.575578 7.839579 6.472954 22 6 0 2.212794 7.118832 7.595196 23 6 0 1.762074 5.501672 9.342431 24 6 0 1.641627 6.846402 9.726003 25 6 0 1.267528 7.319211 11.067518 26 6 0 1.062549 6.428583 12.129264 27 6 0 0.707233 6.896656 13.384006 28 6 0 0.552443 8.273063 13.593228 29 6 0 0.757155 9.172973 12.538521 30 6 0 1.111707 8.694494 11.288474 31 6 0 0.185252 8.759833 14.886363 32 1 0 5.327088 7.908247 0.477496 33 1 0 4.806003 5.068091 3.477529 34 1 0 1.175383 6.308216 3.204893 35 1 0 -0.315125 9.996497 1.675651 36 1 0 2.591963 8.917316 6.599776 37 1 0 1.604516 4.619036 9.947616 38 1 0 1.182172 5.359796 11.989215 39 1 0 0.550350 6.202919 14.202522 40 1 0 0.636957 10.238027 12.704093 41 1 0 1.271536 9.382206 10.465745 42 1 0 4.678251 8.595876 4.964106 43 1 0 5.011932 6.930212 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820475 5.662826 5.608122 4.195395 4.768620 7 N 6.499006 5.409681 3.608219 4.006298 4.649518 8 N 5.296958 5.476891 3.703880 2.859480 3.633451 9 N 2.600736 7.606978 4.746783 4.200824 4.255489 10 N 9.342354 14.559514 11.585992 11.711602 11.630333 11 C 7.249719 5.498132 4.849335 4.596633 5.171545 12 C 5.552900 5.623220 4.973423 3.036658 3.740200 13 C 4.263252 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464173 2.521803 16 C 5.021133 2.345679 3.632859 2.790348 2.478004 17 C 6.303519 1.345655 4.092857 4.176811 3.809732 18 C 7.041106 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622142 2.369595 4.889248 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800573 2.873010 2.392943 2.693298 22 C 1.769733 6.634415 4.184112 2.862421 2.982865 23 C 1.684113 8.359577 6.602207 4.424636 4.361879 24 C 2.559647 8.498683 6.067835 4.892953 4.870500 25 C 3.989777 9.719760 7.073191 6.352114 6.306129 26 C 4.675927 10.783811 8.427127 7.294737 7.213434 27 C 6.054418 11.958035 9.442701 8.635253 8.546828 28 C 6.759910 12.173055 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362705 30 C 5.005741 9.995343 6.891820 7.019255 6.996065 31 C 8.183786 13.480168 10.542725 10.552813 10.476171 32 H 8.294702 5.790257 5.422770 5.614062 6.127057 33 H 4.989771 6.008095 5.569253 2.732525 3.433369 34 H 4.729960 2.553587 4.533170 2.448136 1.972146 35 H 8.027973 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374697 3.657038 37 H 2.417308 9.125414 7.670041 5.196106 5.087974 38 H 4.385973 10.813448 8.811713 7.136279 7.039050 39 H 6.739939 12.807643 10.468862 9.416920 9.311170 40 H 7.149151 11.611971 8.228375 9.035947 9.010422 41 H 4.961147 9.336991 5.951455 6.592922 6.603449 42 H 4.926021 6.230872 2.320341 3.301608 4.063022 43 H 3.913065 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530782 7.599907 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429529 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634291 12.046085 16 C 4.468273 3.854308 3.564055 5.555660 12.881736 17 C 5.178742 4.476728 4.552787 6.588278 13.656237 18 C 5.880049 4.696405 5.041970 6.829452 13.631758 19 C 5.862075 4.229972 4.607096 6.128163 12.880223 20 C 5.190648 3.493451 3.580827 5.035042 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926595 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966728 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282685 10.492712 9.449554 3.714920 4.829027 27 C 12.602133 11.715359 10.717258 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166821 10.891990 10.109221 4.213708 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415210 13.251277 12.399972 6.454951 1.161992 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582801 14.005491 34 H 4.286133 4.216940 3.692366 5.764250 13.110425 35 H 6.717249 5.599461 6.054672 7.747349 14.287956 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171796 8.863927 7.655335 3.341183 7.707532 38 H 11.128187 10.552205 9.423924 4.074445 5.627807 39 H 13.398856 12.620332 11.574379 5.819620 3.488078 40 H 12.666488 11.238262 10.561236 4.852357 3.491369 41 H 10.204731 8.823999 8.117630 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986907 43 H 3.977835 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971171 3.595249 2.565387 1.398191 17 C 4.842665 4.974040 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630734 4.725180 5.827951 24 C 9.020052 7.602975 5.681659 4.787967 5.746615 25 C 10.384102 9.028329 7.001454 6.157608 7.021817 26 C 11.491299 9.995199 8.120728 7.290043 8.227440 27 C 12.757792 11.318298 9.356510 8.550089 9.423763 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956022 8.696541 7.932783 8.571663 30 C 10.720478 9.585859 7.355257 6.559552 7.241485 31 C 14.397069 13.166606 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490497 3.745127 3.834465 2.795863 2.181212 35 H 6.033483 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888604 6.541966 5.670634 6.789909 38 H 11.463626 9.829880 8.164795 7.335736 8.364074 39 H 13.625092 12.102616 10.237475 9.437016 10.354079 40 H 12.455595 11.497429 9.149023 8.428146 8.946260 41 H 10.016381 9.044154 6.719628 5.949652 6.509192 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476021 5.642018 6.061665 5.468439 4.279993 23 C 6.408864 7.594051 8.192730 7.764853 6.644485 24 C 6.519526 7.596157 7.962546 7.366994 6.288571 25 C 7.823665 8.809558 9.055706 8.400715 7.402349 26 C 8.937738 9.958512 10.299233 9.716203 8.710709 27 C 10.163345 11.120289 11.369779 10.743399 9.795640 28 C 10.406227 11.262440 11.340568 10.619175 9.752836 29 C 9.473531 10.266926 10.229625 9.434781 8.609197 30 C 8.149357 9.000988 9.031808 8.254253 7.358825 31 C 11.765634 12.573258 12.590068 11.849703 11.036645 32 H 4.998291 5.238404 5.487041 5.389343 5.084799 33 H 4.298369 5.445178 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265078 8.455546 9.133477 8.777429 7.672723 38 H 8.977514 10.066445 10.546177 10.052889 9.004655 39 H 11.041174 12.021431 12.331941 11.749538 10.791341 40 H 9.894610 10.590916 10.412862 9.552586 8.817901 41 H 7.491137 8.275763 8.192066 7.338492 6.480720 42 H 4.065611 5.019724 5.101872 4.180161 2.924759 43 H 4.458495 5.693373 6.158407 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163581 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621976 7.226277 8.671578 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001880 7.050698 9.126758 8.863416 9.893423 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206452 4.843944 2.713279 2.746493 2.167053 39 H 8.156373 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912479 7.107359 43 H 2.774748 3.498378 5.227457 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495574 13.745704 13.962548 12.959634 11.630342 33 H 9.524542 10.875746 11.432059 10.739869 9.370671 34 H 8.925896 10.206850 10.590854 9.772326 8.428681 35 H 11.131308 12.154827 12.072760 10.946685 9.804969 36 H 6.253650 7.325371 7.313212 6.220978 4.921859 37 H 2.885789 4.219176 5.267757 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313240 9.463143 9.570175 8.548672 7.261377 43 H 7.728318 8.978110 9.333047 8.520568 7.195151 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850750 4.163917 0.000000 34 H 11.976959 5.218758 3.846250 0.000000 35 H 13.277900 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819175 37 H 6.599373 10.693906 7.232786 6.964324 10.051244 38 H 4.576851 12.497784 9.255595 8.835376 11.406599 39 H 2.671842 14.632214 11.594131 11.015879 13.117269 40 H 2.674210 13.300935 11.368318 10.294082 11.072097 41 H 4.594478 10.880495 8.940873 7.885343 8.953245 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544388 6.333040 4.960388 4.305216 0.000000 41 H 4.111614 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078029 8.488047 10.397795 8.884600 43 H 3.317052 6.056954 7.692538 9.801903 9.050164 41 42 43 41 H 0.000000 42 H 6.518594 0.000000 43 H 6.679027 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960896270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000027 0.000015 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1713 223. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000809 0.000000127 0.000000332 2 9 -0.000001446 -0.000001368 0.000000711 3 9 -0.000001238 -0.000000130 -0.000000596 4 8 -0.000000103 -0.000000129 0.000000024 5 1 -0.000000086 -0.000000348 0.000000341 6 7 -0.000001063 0.000000006 -0.000000613 7 7 -0.000001317 0.000000103 -0.000000846 8 7 -0.000000850 0.000000151 -0.000000676 9 7 0.000000494 0.000000186 0.000000041 10 7 0.000002094 0.000000683 0.000000419 11 6 -0.000001511 -0.000000027 -0.000000777 12 6 -0.000000710 0.000000112 -0.000000546 13 6 -0.000000600 0.000000280 -0.000000609 14 6 -0.000000426 -0.000000038 -0.000000119 15 6 -0.000000839 -0.000000430 0.000000017 16 6 -0.000000961 -0.000000771 0.000000287 17 6 -0.000001414 -0.000001029 0.000000375 18 6 -0.000001723 -0.000001061 0.000000224 19 6 -0.000001683 -0.000000740 -0.000000107 20 6 -0.000001197 -0.000000366 -0.000000196 21 6 -0.000000190 0.000000043 -0.000000178 22 6 0.000000276 0.000000112 0.000000057 23 6 0.000001163 0.000000240 0.000000361 24 6 0.000000958 0.000000246 0.000000295 25 6 0.000001212 0.000000359 0.000000276 26 6 0.000001718 0.000000457 0.000000434 27 6 0.000001939 0.000000547 0.000000497 28 6 0.000001671 0.000000518 0.000000348 29 6 0.000001162 0.000000424 0.000000188 30 6 0.000000945 0.000000309 0.000000129 31 6 0.000001912 0.000000601 0.000000368 32 1 -0.000001848 -0.000000108 -0.000000910 33 1 -0.000000327 0.000000176 -0.000000375 34 1 -0.000000707 -0.000000768 0.000000457 35 1 -0.000002033 -0.000001329 0.000000356 36 1 -0.000000415 0.000000070 -0.000000294 37 1 0.000001562 0.000000279 0.000000554 38 1 0.000001935 0.000000456 0.000000579 39 1 0.000002341 0.000000604 0.000000633 40 1 0.000000947 0.000000419 0.000000059 41 1 0.000000542 0.000000273 0.000000001 42 1 -0.000000774 0.000000360 -0.000000835 43 1 -0.000000222 0.000000502 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 225 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -3.64D-12 DEPred=-3.00D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.56910871D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 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0.00000 1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00003 -0.00003 -3.08997 D80 0.05225 -0.00000 0.00000 -0.00003 -0.00003 0.05222 D81 0.06227 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.408164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129255 27 6 0 0.707199 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908252 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604527 4.619034 9.947617 38 1 0 1.182115 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271590 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820476 5.662830 5.608121 4.195393 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171542 12 C 5.552901 5.623224 4.973422 3.036657 3.740198 13 C 4.263254 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303515 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889247 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054419 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995344 6.891817 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294703 5.790261 5.422769 5.614060 6.127054 33 H 4.989773 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670041 5.196107 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951450 6.592923 6.603458 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880053 4.696408 5.041972 6.829445 13.631744 19 C 5.862078 4.229973 4.607097 6.128158 12.880212 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765941 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866278 8.018654 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717254 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752496 4.176398 2.555202 9.724541 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666481 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995207 8.120739 7.290045 8.227432 27 C 12.757798 11.318306 9.356520 8.550089 9.423755 28 C 13.023183 11.758538 9.614961 8.834607 9.578704 29 C 12.064044 10.956019 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490499 3.745130 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641009 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102627 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149014 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261261 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958492 10.299212 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262428 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434777 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765625 12.573246 12.590054 11.849692 11.036639 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683750 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066418 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749520 10.791331 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178331 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621979 7.226280 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050693 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524551 10.875755 11.432062 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131283 12.154801 12.072744 10.946680 9.804968 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548668 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850753 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277883 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232789 6.964317 10.051235 38 H 4.576851 12.497794 9.255610 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117237 40 H 2.674210 13.300928 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940864 7.885351 8.953255 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488068 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962034291 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000025 -0.000014 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3204 1143. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000739 0.000000107 0.000000263 2 9 -0.000001443 -0.000001351 0.000000733 3 9 -0.000001204 -0.000000076 -0.000000572 4 8 -0.000000106 -0.000000123 0.000000105 5 1 -0.000000060 -0.000000354 0.000000368 6 7 -0.000001114 0.000000014 -0.000000600 7 7 -0.000001367 0.000000065 -0.000000841 8 7 -0.000000864 0.000000170 -0.000000613 9 7 0.000000452 0.000000175 0.000000071 10 7 0.000002099 0.000000679 0.000000412 11 6 -0.000001432 -0.000000021 -0.000000814 12 6 -0.000000690 0.000000111 -0.000000559 13 6 -0.000000531 0.000000266 -0.000000625 14 6 -0.000000410 -0.000000071 -0.000000176 15 6 -0.000000921 -0.000000379 -0.000000066 16 6 -0.000000973 -0.000000737 0.000000286 17 6 -0.000001383 -0.000001079 0.000000404 18 6 -0.000001734 -0.000001066 0.000000222 19 6 -0.000001651 -0.000000722 -0.000000105 20 6 -0.000001275 -0.000000443 -0.000000231 21 6 -0.000000178 0.000000033 -0.000000125 22 6 0.000000335 0.000000118 0.000000037 23 6 0.000001200 0.000000238 0.000000428 24 6 0.000000951 0.000000265 0.000000211 25 6 0.000001209 0.000000337 0.000000291 26 6 0.000001721 0.000000440 0.000000478 27 6 0.000001961 0.000000501 0.000000485 28 6 0.000001667 0.000000532 0.000000356 29 6 0.000001160 0.000000434 0.000000142 30 6 0.000000923 0.000000367 0.000000149 31 6 0.000001901 0.000000610 0.000000390 32 1 -0.000001848 -0.000000103 -0.000000912 33 1 -0.000000324 0.000000183 -0.000000384 34 1 -0.000000698 -0.000000744 0.000000440 35 1 -0.000002026 -0.000001322 0.000000347 36 1 -0.000000409 0.000000057 -0.000000309 37 1 0.000001567 0.000000283 0.000000565 38 1 0.000001951 0.000000459 0.000000575 39 1 0.000002347 0.000000604 0.000000637 40 1 0.000000940 0.000000420 0.000000057 41 1 0.000000535 0.000000265 0.000000000 42 1 -0.000000789 0.000000346 -0.000000825 43 1 -0.000000228 0.000000510 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000011 Search for a local minimum. Step number 226 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 3.50D-11 DEPred=-2.41D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.82600038D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 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0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 0.00000 0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 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0.00002 0.00002 0.06226 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.019564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353510 7.414130 1.484361 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749087 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757165 9.172975 12.538522 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908249 0.477494 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315131 9.996492 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182152 5.359795 11.989210 39 1 0 0.550329 6.202919 14.202516 40 1 0 0.636976 10.238029 12.704097 41 1 0 1.271555 9.382208 10.465749 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011934 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006297 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630333 11 C 7.249720 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632859 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424637 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958027 9.442701 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128214 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480163 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087974 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611973 8.228373 9.035948 9.010424 41 H 4.961147 9.336996 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041971 6.829450 13.631754 19 C 5.862076 4.229972 4.607096 6.128162 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715361 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717250 5.599461 6.054673 7.747346 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128191 10.552210 9.423929 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318301 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064046 10.956021 8.696540 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016378 9.044150 6.719624 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400713 7.402348 26 C 8.937733 9.958506 10.299226 9.716198 8.710706 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262436 11.340564 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590064 11.849700 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133474 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041168 12.021422 12.331932 11.749532 10.791338 40 H 9.894611 10.590918 10.412864 9.552586 8.817901 41 H 7.491140 8.275767 8.192070 7.338495 6.480721 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621978 7.226279 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126755 8.863413 9.893418 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790534 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432061 10.739868 9.370670 34 H 8.925891 10.206845 10.590852 9.772326 8.428682 35 H 11.131299 12.154818 12.072755 10.946684 9.804969 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570177 8.548670 7.261375 43 H 7.728324 8.978115 9.333049 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976956 5.218759 3.846251 0.000000 35 H 13.277895 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232788 6.964321 10.051241 38 H 4.576851 12.497787 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015873 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679022 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961322708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3289 3197. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2509 1727. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000793 0.000000122 0.000000323 2 9 -0.000001448 -0.000001365 0.000000711 3 9 -0.000001206 -0.000000098 -0.000000569 4 8 -0.000000098 -0.000000107 0.000000049 5 1 -0.000000086 -0.000000357 0.000000347 6 7 -0.000001072 0.000000008 -0.000000618 7 7 -0.000001332 0.000000081 -0.000000833 8 7 -0.000000848 0.000000154 -0.000000675 9 7 0.000000484 0.000000190 0.000000051 10 7 0.000002096 0.000000679 0.000000410 11 6 -0.000001492 -0.000000021 -0.000000787 12 6 -0.000000711 0.000000125 -0.000000527 13 6 -0.000000586 0.000000271 -0.000000615 14 6 -0.000000419 -0.000000041 -0.000000175 15 6 -0.000000874 -0.000000448 -0.000000011 16 6 -0.000000951 -0.000000741 0.000000298 17 6 -0.000001387 -0.000001034 0.000000404 18 6 -0.000001725 -0.000001061 0.000000225 19 6 -0.000001687 -0.000000744 -0.000000120 20 6 -0.000001242 -0.000000411 -0.000000223 21 6 -0.000000183 0.000000040 -0.000000170 22 6 0.000000281 0.000000100 0.000000073 23 6 0.000001173 0.000000233 0.000000372 24 6 0.000000961 0.000000252 0.000000262 25 6 0.000001211 0.000000360 0.000000276 26 6 0.000001718 0.000000448 0.000000454 27 6 0.000001941 0.000000554 0.000000504 28 6 0.000001671 0.000000513 0.000000349 29 6 0.000001159 0.000000420 0.000000190 30 6 0.000000940 0.000000327 0.000000131 31 6 0.000001911 0.000000603 0.000000371 32 1 -0.000001847 -0.000000106 -0.000000914 33 1 -0.000000326 0.000000175 -0.000000377 34 1 -0.000000706 -0.000000754 0.000000453 35 1 -0.000002031 -0.000001330 0.000000356 36 1 -0.000000413 0.000000073 -0.000000295 37 1 0.000001563 0.000000279 0.000000557 38 1 0.000001939 0.000000453 0.000000576 39 1 0.000002344 0.000000605 0.000000630 40 1 0.000000945 0.000000420 0.000000057 41 1 0.000000540 0.000000271 -0.000000001 42 1 -0.000000777 0.000000355 -0.000000831 43 1 -0.000000221 0.000000503 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000008 Search for a local minimum. Step number 227 out of a maximum of 236 All quantities 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= -1.23D-11 DEPred=-1.02D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.20163093D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 -0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 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2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.280743D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353515 7.414123 1.484369 3 9 0 2.963313 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904631 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113411 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547761 4.821988 14 6 0 2.926504 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498749 2.320007 19 6 0 1.253625 10.187271 3.171573 20 6 0 2.052431 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762081 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062520 6.428582 12.129256 27 6 0 0.707201 6.896656 13.383997 28 6 0 0.552440 8.273065 13.593225 29 6 0 0.757182 9.172976 12.538525 30 6 0 1.111735 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886360 32 1 0 5.327079 7.908252 0.477491 33 1 0 4.806013 5.068098 3.477527 34 1 0 1.175385 6.308210 3.204899 35 1 0 -0.315141 9.996485 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182118 5.359793 11.989202 39 1 0 0.550294 6.202918 14.202507 40 1 0 0.637005 10.238032 12.704102 41 1 0 1.271587 9.382210 10.465755 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011939 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559500 11.585990 11.711602 11.630332 11 C 7.249720 5.498135 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263254 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303515 1.345655 4.092857 4.176811 3.809730 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839887 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359568 6.602207 4.424637 4.361878 24 C 2.559647 8.498674 6.067835 4.892954 4.870500 25 C 3.989777 9.719749 7.073191 6.352115 6.306129 26 C 4.675928 10.783787 8.427128 7.294738 7.213429 27 C 6.054418 11.958012 9.442702 8.635253 8.546823 28 C 6.759911 12.173042 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125405 7.670042 5.196106 5.087973 38 H 4.385973 10.813416 8.811716 7.136280 7.039042 39 H 6.739939 12.807612 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337003 5.951451 6.592923 6.603457 42 H 4.926023 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530784 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314239 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555655 12.881728 17 C 5.178745 4.476731 4.552790 6.588272 13.656225 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104247 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866278 8.018653 7.000685 1.337840 6.855097 25 C 10.289009 9.327621 8.364663 2.436105 5.384585 26 C 11.282692 10.492720 9.449563 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891987 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415212 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764246 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287939 36 H 6.271730 4.752496 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574390 5.819621 3.488078 40 H 12.666482 11.238254 10.561229 4.852355 3.491369 41 H 10.204724 8.823990 8.117621 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974043 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602977 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021813 26 C 11.491306 9.995207 8.120738 7.290045 8.227433 27 C 12.757798 11.318306 9.356519 8.550089 9.423756 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932684 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463637 9.829893 8.164812 7.335739 8.364064 39 H 13.625101 12.102627 10.237489 9.437018 10.354070 40 H 12.455588 11.497423 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719617 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468436 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823658 8.809548 9.055696 8.400708 7.402345 26 C 8.937724 9.958493 10.299213 9.716190 8.710702 27 C 10.163331 11.120270 11.369760 10.743386 9.795633 28 C 10.406219 11.262429 11.340556 10.619166 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254251 7.358824 31 C 11.765626 12.573246 12.590055 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084799 33 H 4.298371 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265072 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066420 10.546152 10.052873 9.004647 39 H 11.041156 12.021406 12.331916 11.749521 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275772 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226280 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050693 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952544 6.189786 5.916057 4.624014 3.405215 41 H 4.474660 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524551 10.875755 11.432063 10.739867 9.370668 34 H 8.925882 10.206836 10.590847 9.772325 8.428682 35 H 11.131285 12.154803 12.072745 10.946681 9.804968 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463153 9.570179 8.548668 7.261372 43 H 7.728334 8.978124 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218760 3.846253 0.000000 35 H 13.277884 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497794 9.255610 8.835356 11.406568 39 H 2.671842 14.632222 11.594143 11.015861 13.117239 40 H 2.674210 13.300928 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953255 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802827 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397810 8.884590 43 H 3.317051 6.056960 7.692564 9.801924 9.050153 41 42 43 41 H 0.000000 42 H 6.518579 0.000000 43 H 6.679012 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961918029 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2839 2592. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 0.000000114 0.000000249 2 9 -0.000001445 -0.000001353 0.000000728 3 9 -0.000001231 -0.000000109 -0.000000595 4 8 -0.000000107 -0.000000131 0.000000084 5 1 -0.000000058 -0.000000344 0.000000366 6 7 -0.000001104 0.000000015 -0.000000601 7 7 -0.000001356 0.000000083 -0.000000845 8 7 -0.000000860 0.000000162 -0.000000627 9 7 0.000000459 0.000000206 0.000000072 10 7 0.000002091 0.000000689 0.000000438 11 6 -0.000001447 -0.000000027 -0.000000807 12 6 -0.000000696 0.000000105 -0.000000558 13 6 -0.000000541 0.000000273 -0.000000619 14 6 -0.000000415 -0.000000103 -0.000000172 15 6 -0.000000903 -0.000000330 -0.000000052 16 6 -0.000000984 -0.000000763 0.000000274 17 6 -0.000001389 -0.000001066 0.000000394 18 6 -0.000001704 -0.000000995 0.000000245 19 6 -0.000001636 -0.000000880 -0.000000078 20 6 -0.000001274 -0.000000339 -0.000000246 21 6 -0.000000174 0.000000057 -0.000000140 22 6 0.000000326 0.000000099 0.000000023 23 6 0.000001186 0.000000242 0.000000441 24 6 0.000000947 0.000000238 0.000000254 25 6 0.000001209 0.000000339 0.000000289 26 6 0.000001721 0.000000442 0.000000478 27 6 0.000001956 0.000000545 0.000000494 28 6 0.000001659 0.000000549 0.000000382 29 6 0.000001151 0.000000410 0.000000183 30 6 0.000000921 0.000000365 0.000000158 31 6 0.000001929 0.000000574 0.000000296 32 1 -0.000001848 -0.000000104 -0.000000910 33 1 -0.000000325 0.000000183 -0.000000382 34 1 -0.000000700 -0.000000754 0.000000444 35 1 -0.000002031 -0.000001330 0.000000347 36 1 -0.000000411 0.000000066 -0.000000303 37 1 0.000001564 0.000000273 0.000000568 38 1 0.000001953 0.000000456 0.000000574 39 1 0.000002352 0.000000603 0.000000630 40 1 0.000000940 0.000000411 0.000000049 41 1 0.000000533 0.000000269 -0.000000007 42 1 -0.000000788 0.000000353 -0.000000827 43 1 -0.000000228 0.000000507 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000829 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 0.000000016 Search for a local minimum. Step number 228 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.34753808D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 -0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95540 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00002 0.00002 -3.08994 D80 0.05222 0.00000 0.00000 0.00002 0.00002 0.05225 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06227 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07873 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-1.949692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199660 5.353762 7.722901 2 9 0 -0.353508 7.414134 1.484357 3 9 0 2.963316 10.151451 4.811900 4 8 0 2.740255 5.924220 5.048014 5 1 0 1.794810 5.733466 4.986839 6 7 0 5.151501 6.093394 1.618931 7 7 0 4.904634 8.153367 2.518826 8 7 0 4.749086 7.200246 3.462773 9 7 0 1.888308 7.724066 8.746886 10 7 0 -0.113404 9.155264 15.937394 11 6 0 5.144344 7.439313 1.434998 12 6 0 4.894507 5.982176 2.908590 13 6 0 4.423715 7.547756 4.821991 14 6 0 2.926499 7.315734 5.137598 15 6 0 2.019884 8.094276 4.129280 16 6 0 1.196835 7.390930 3.244501 17 6 0 0.432064 8.102568 2.332722 18 6 0 0.409458 9.498757 2.319998 19 6 0 1.253635 10.187277 3.171568 20 6 0 2.052435 9.486103 4.033083 21 6 0 2.575578 7.839580 6.472954 22 6 0 2.212794 7.118833 7.595196 23 6 0 1.762075 5.501672 9.342431 24 6 0 1.641628 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067518 26 6 0 1.062548 6.428583 12.129264 27 6 0 0.707231 6.896656 13.384006 28 6 0 0.552443 8.273063 13.593228 29 6 0 0.757157 9.172974 12.538521 30 6 0 1.111709 8.694494 11.288475 31 6 0 0.185252 8.759832 14.886363 32 1 0 5.327087 7.908247 0.477496 33 1 0 4.806003 5.068092 3.477529 34 1 0 1.175384 6.308216 3.204893 35 1 0 -0.315125 9.996496 1.675651 36 1 0 2.591962 8.917317 6.599776 37 1 0 1.604517 4.619035 9.947617 38 1 0 1.182169 5.359796 11.989215 39 1 0 0.550347 6.202919 14.202521 40 1 0 0.636960 10.238027 12.704094 41 1 0 1.271539 9.382207 10.465746 42 1 0 4.678251 8.595877 4.964105 43 1 0 5.011932 6.930213 5.505244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048633 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439290 4.573249 0.966435 0.000000 6 N 6.820475 5.662825 5.608122 4.195394 4.768620 7 N 6.499005 5.409681 3.608218 4.006298 4.649518 8 N 5.296958 5.476891 3.703880 2.859480 3.633451 9 N 2.600736 7.606978 4.746784 4.200824 4.255489 10 N 9.342354 14.559514 11.585992 11.711602 11.630332 11 C 7.249719 5.498132 4.849334 4.596633 5.171545 12 C 5.552899 5.623220 4.973423 3.036657 3.740200 13 C 4.263251 5.829194 2.985313 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522925 3.618176 2.363896 2.464174 2.521803 16 C 5.021133 2.345679 3.632860 2.790348 2.478004 17 C 6.303519 1.345655 4.092857 4.176811 3.809732 18 C 7.041106 2.371933 3.627365 5.064781 4.817537 19 C 6.706151 3.622141 2.369595 4.889247 4.839887 20 C 5.541902 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800573 2.873011 2.392943 2.693297 22 C 1.769733 6.634415 4.184113 2.862421 2.982864 23 C 1.684113 8.359577 6.602207 4.424637 4.361878 24 C 2.559647 8.498683 6.067835 4.892953 4.870500 25 C 3.989777 9.719760 7.073192 6.352114 6.306129 26 C 4.675927 10.783810 8.427128 7.294737 7.213434 27 C 6.054418 11.958035 9.442702 8.635253 8.546827 28 C 6.759910 12.173055 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094766 8.402070 8.362705 30 C 5.005741 9.995344 6.891821 7.019255 6.996065 31 C 8.183786 13.480168 10.542725 10.552813 10.476170 32 H 8.294702 5.790257 5.422770 5.614062 6.127057 33 H 4.989771 6.008095 5.569253 2.732524 3.433369 34 H 4.729960 2.553587 4.533170 2.448136 1.972146 35 H 8.027974 2.589722 4.539631 6.106686 5.795621 36 H 3.756892 6.091212 2.203972 3.374698 3.657037 37 H 2.417308 9.125415 7.670042 5.196106 5.087974 38 H 4.385973 10.813447 8.811713 7.136279 7.039050 39 H 6.739939 12.807642 10.468863 9.416920 9.311169 40 H 7.149151 11.611972 8.228375 9.035947 9.010422 41 H 4.961147 9.336993 5.951456 6.592922 6.603449 42 H 4.926020 6.230872 2.320340 3.301608 4.063022 43 H 3.913064 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007201 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530782 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314237 13 C 3.592274 2.429530 1.440174 4.675915 12.112874 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634291 12.046085 16 C 4.468273 3.854308 3.564055 5.555660 12.881736 17 C 5.178741 4.476728 4.552787 6.588278 13.656237 18 C 5.880049 4.696405 5.041970 6.829452 13.631759 19 C 5.862075 4.229971 4.607096 6.128164 12.880224 20 C 5.190647 3.493451 3.580827 5.035043 12.104253 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838304 4.849363 1.340891 8.896657 23 C 8.455224 7.966728 6.810122 2.304266 7.769149 24 C 8.866276 8.018651 7.000682 1.337840 6.855097 25 C 10.289007 9.327619 8.364660 2.436105 5.384585 26 C 11.282685 10.492712 9.449555 3.714920 4.829027 27 C 12.602133 11.715359 10.717258 4.856174 3.506357 28 C 13.010999 11.899507 11.017662 5.056972 2.591668 29 C 12.166821 10.891990 10.109221 4.213707 3.508636 30 C 10.797487 9.570049 8.758133 2.829224 4.829665 31 C 14.415210 13.251277 12.399972 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436618 33 H 2.150582 3.232300 2.132965 6.582801 14.005490 34 H 4.286133 4.216940 3.692366 5.764250 13.110425 35 H 6.717248 5.599461 6.054672 7.747349 14.287956 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171796 8.863927 7.655335 3.341183 7.707532 38 H 11.128187 10.552206 9.423925 4.074445 5.627806 39 H 13.398857 12.620332 11.574379 5.819620 3.488078 40 H 12.666487 11.238261 10.561236 4.852356 3.491369 41 H 10.204731 8.823999 8.117630 2.466640 5.648761 42 H 4.204352 2.495286 2.051049 4.780509 11.986907 43 H 3.977836 3.228980 2.076943 4.571157 11.834258 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342749 3.971171 3.595250 2.565387 1.398191 17 C 4.842664 4.974040 4.736829 3.835185 2.397678 18 C 5.238672 5.729612 5.116701 4.363480 2.799918 19 C 5.069970 5.568481 4.443013 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422081 22 C 6.829696 5.517957 3.572508 2.566697 3.605729 23 C 8.815992 7.171982 5.630734 4.725180 5.827951 24 C 9.020052 7.602975 5.681659 4.787967 5.746615 25 C 10.384102 9.028329 7.001454 6.157608 7.021817 26 C 11.491300 9.995199 8.120728 7.290043 8.227440 27 C 12.757792 11.318299 9.356511 8.550089 9.423763 28 C 13.023182 11.758536 9.614958 8.834608 9.578709 29 C 12.064047 10.956022 8.696541 7.932783 8.571663 30 C 10.720477 9.585859 7.355257 6.559552 7.241486 31 C 14.397069 13.166605 10.987506 10.229285 10.932689 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490497 3.745127 3.834465 2.795863 2.181212 35 H 6.033482 6.691425 6.192930 5.447907 3.884714 36 H 5.947612 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888604 6.541966 5.670634 6.789910 38 H 11.463626 9.829880 8.164796 7.335736 8.364074 39 H 13.625092 12.102616 10.237476 9.437016 10.354079 40 H 12.455595 11.497428 9.149023 8.428146 8.946261 41 H 10.016380 9.044153 6.719628 5.949652 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368186 0.000000 21 C 3.539085 4.669618 4.969103 4.261263 2.989597 22 C 4.476021 5.642019 6.061665 5.468439 4.279993 23 C 6.408865 7.594051 8.192730 7.764854 6.644485 24 C 6.519526 7.596157 7.962547 7.366994 6.288571 25 C 7.823665 8.809558 9.055706 8.400716 7.402350 26 C 8.937738 9.958512 10.299232 9.716203 8.710709 27 C 10.163345 11.120289 11.369779 10.743399 9.795641 28 C 10.406227 11.262440 11.340568 10.619175 9.752837 29 C 9.473532 10.266927 10.229626 9.434782 8.609197 30 C 8.149358 9.000989 9.031809 8.254254 7.358826 31 C 11.765634 12.573258 12.590068 11.849703 11.036645 32 H 4.998291 5.238403 5.487041 5.389343 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879993 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265078 8.455546 9.133478 8.777429 7.672724 38 H 8.977513 10.066445 10.546176 10.052889 9.004655 39 H 11.041174 12.021430 12.331940 11.749538 10.791341 40 H 9.894610 10.590917 10.412863 9.552587 8.817901 41 H 7.491137 8.275764 8.192068 7.338494 6.480721 42 H 4.065611 5.019724 5.101872 4.180160 2.924759 43 H 4.458495 5.693373 6.158407 5.493569 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022791 4.728348 3.019095 2.507103 1.400906 27 C 7.220974 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471144 5.547507 4.970242 3.755727 2.420902 30 C 5.105197 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693115 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621976 7.226277 8.671578 34 H 3.871155 4.583458 6.218046 6.559871 7.927892 35 H 6.001880 7.050698 9.126759 8.863417 9.893423 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081722 2.238671 2.942564 38 H 6.206453 4.843944 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952546 6.189787 5.916056 4.624014 3.405215 41 H 4.474663 3.774769 4.069522 2.667301 2.148976 42 H 2.696264 3.896508 6.103107 5.912480 7.107359 43 H 2.774748 3.498378 5.227457 5.401924 6.716455 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495575 13.745704 13.962548 12.959634 11.630342 33 H 9.524542 10.875746 11.432059 10.739869 9.370671 34 H 8.925896 10.206849 10.590854 9.772326 8.428681 35 H 11.131308 12.154826 12.072761 10.946686 9.804970 36 H 6.253650 7.325371 7.313213 6.220978 4.921859 37 H 2.885789 4.219177 5.267757 5.307462 4.318579 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313240 9.463143 9.570176 8.548672 7.261377 43 H 7.728318 8.978110 9.333047 8.520568 7.195150 31 32 33 34 35 31 C 0.000000 32 H 15.322503 0.000000 33 H 12.850750 4.163917 0.000000 34 H 11.976958 5.218758 3.846249 0.000000 35 H 13.277900 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819175 37 H 6.599374 10.693906 7.232786 6.964324 10.051245 38 H 4.576851 12.497784 9.255596 8.835375 11.406598 39 H 2.671842 14.632214 11.594132 11.015879 13.117269 40 H 2.674210 13.300934 11.368317 10.294082 11.072098 41 H 4.594478 10.880494 8.940872 7.885344 8.953247 42 H 10.893352 4.585137 3.830339 4.538535 6.140804 43 H 10.707462 5.131678 2.760711 4.516370 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609805 2.212516 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544387 6.333040 4.960388 4.305216 0.000000 41 H 4.111613 4.802825 4.302178 4.958979 2.478976 42 H 2.670457 7.078029 8.488049 10.397796 8.884600 43 H 3.317052 6.056954 7.692540 9.801904 9.050163 41 42 43 41 H 0.000000 42 H 6.518593 0.000000 43 H 6.679026 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5960945058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000022 0.000013 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2164 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2843 1373. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000795 0.000000133 0.000000365 2 9 -0.000001452 -0.000001372 0.000000702 3 9 -0.000001167 -0.000000069 -0.000000535 4 8 -0.000000097 -0.000000079 0.000000050 5 1 -0.000000094 -0.000000369 0.000000342 6 7 -0.000001063 0.000000004 -0.000000643 7 7 -0.000001329 0.000000058 -0.000000814 8 7 -0.000000841 0.000000157 -0.000000695 9 7 0.000000489 0.000000173 0.000000038 10 7 0.000002102 0.000000671 0.000000390 11 6 -0.000001499 -0.000000016 -0.000000790 12 6 -0.000000720 0.000000148 -0.000000495 13 6 -0.000000595 0.000000264 -0.000000606 14 6 -0.000000427 -0.000000007 -0.000000190 15 6 -0.000000876 -0.000000530 -0.000000001 16 6 -0.000000927 -0.000000708 0.000000313 17 6 -0.000001368 -0.000001029 0.000000428 18 6 -0.000001755 -0.000001126 0.000000201 19 6 -0.000001707 -0.000000596 -0.000000146 20 6 -0.000001250 -0.000000509 -0.000000224 21 6 -0.000000191 0.000000028 -0.000000155 22 6 0.000000271 0.000000102 0.000000086 23 6 0.000001170 0.000000221 0.000000333 24 6 0.000000973 0.000000273 0.000000240 25 6 0.000001213 0.000000367 0.000000270 26 6 0.000001718 0.000000438 0.000000457 27 6 0.000001939 0.000000548 0.000000508 28 6 0.000001674 0.000000493 0.000000338 29 6 0.000001161 0.000000430 0.000000182 30 6 0.000000944 0.000000330 0.000000114 31 6 0.000001896 0.000000627 0.000000428 32 1 -0.000001845 -0.000000107 -0.000000918 33 1 -0.000000325 0.000000173 -0.000000378 34 1 -0.000000710 -0.000000743 0.000000454 35 1 -0.000002031 -0.000001325 0.000000357 36 1 -0.000000411 0.000000062 -0.000000296 37 1 0.000001565 0.000000285 0.000000553 38 1 0.000001935 0.000000452 0.000000575 39 1 0.000002341 0.000000604 0.000000629 40 1 0.000000948 0.000000425 0.000000058 41 1 0.000000543 0.000000268 0.000000003 42 1 -0.000000775 0.000000348 -0.000000834 43 1 -0.000000219 0.000000506 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000829 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 0.000000018 Search for a local minimum. Step number 229 out of a maximum of 236 All quantities 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= -5.23D-11 DEPred=-1.95D-12 R= 2.68D+01 Trust test= 2.68D+01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.23605655D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 -0.00000 0.00000 -0.00000 -0.00000 2.14429 A39 2.08181 -0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02084 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95540 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08994 -0.00000 0.00000 -0.00003 -0.00003 -3.08997 D80 0.05225 -0.00000 0.00000 -0.00003 -0.00003 0.05222 D81 0.06227 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.310356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199671 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484370 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740267 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518821 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144340 7.439319 1.434992 12 6 0 4.894513 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244508 17 6 0 0.432057 8.102559 2.332731 18 6 0 0.409445 9.498748 2.320008 19 6 0 1.253624 10.187271 3.171574 20 6 0 2.052430 9.486100 4.033086 21 6 0 2.575585 7.839579 6.472954 22 6 0 2.212802 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062517 6.428582 12.129255 27 6 0 0.707198 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757184 9.172977 12.538525 30 6 0 1.111737 8.694497 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327078 7.908253 0.477490 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675664 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604526 4.619034 9.947617 38 1 0 1.182114 5.359792 11.989201 39 1 0 0.550289 6.202918 14.202506 40 1 0 0.637009 10.238032 12.704102 41 1 0 1.271591 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930221 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608121 4.195393 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606970 4.746783 4.200824 4.255489 10 N 9.342354 14.559498 11.585990 11.711602 11.630332 11 C 7.249720 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478001 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873010 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073190 6.352115 6.306129 26 C 4.675928 10.783785 8.427128 7.294738 7.213429 27 C 6.054419 11.958010 9.442701 8.635253 8.546823 28 C 6.759911 12.173040 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362709 30 C 5.005742 9.995343 6.891817 7.019255 6.996070 31 C 8.183786 13.480153 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422769 5.614060 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972142 35 H 8.027967 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670041 5.196107 5.087973 38 H 4.385973 10.813414 8.811716 7.136280 7.039042 39 H 6.739939 12.807610 10.468863 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010429 41 H 4.961147 9.337004 5.951450 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913070 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634288 12.046079 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178746 4.476731 4.552790 6.588271 13.656223 18 C 5.880053 4.696408 5.041973 6.829444 13.631743 19 C 5.862078 4.229973 4.607098 6.128158 12.880211 20 C 5.190648 3.493451 3.580828 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327622 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213706 3.508636 30 C 10.797484 9.570044 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110416 35 H 6.717254 5.599464 6.054675 7.747340 14.287937 36 H 6.271730 4.752496 4.176397 2.555202 9.724541 37 H 9.171798 8.863929 7.655339 3.341183 7.707534 38 H 11.128200 10.552219 9.423940 4.074446 5.627806 39 H 13.398867 12.620343 11.574391 5.819621 3.488078 40 H 12.666481 11.238253 10.561228 4.852355 3.491369 41 H 10.204723 8.823989 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630739 4.725180 5.827947 24 C 9.020054 7.602978 5.681663 4.787967 5.746611 25 C 10.384104 9.028332 7.001458 6.157608 7.021812 26 C 11.491307 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023184 11.758539 9.614962 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229284 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463638 9.829895 8.164813 7.335739 8.364064 39 H 13.625102 12.102628 10.237490 9.437018 10.354069 40 H 12.455588 11.497422 9.149014 8.428143 8.946260 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476017 5.642013 6.061660 5.468435 4.279990 23 C 6.408858 7.594042 8.192722 7.764848 6.644481 24 C 6.519519 7.596148 7.962537 7.366987 6.288567 25 C 7.823657 8.809547 9.055694 8.400707 7.402344 26 C 8.937722 9.958492 10.299212 9.716189 8.710701 27 C 10.163330 11.120268 11.369758 10.743384 9.795632 28 C 10.406218 11.262428 11.340554 10.619165 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000987 9.031806 8.254251 7.358823 31 C 11.765625 12.573245 12.590053 11.849692 11.036638 32 H 4.998293 5.238407 5.487045 5.389346 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265071 8.455537 9.133469 8.777423 7.672720 38 H 8.977493 10.066418 10.546150 10.052871 9.004646 39 H 11.041155 12.021404 12.331914 11.749519 10.791331 40 H 9.894613 10.590920 10.412864 9.552585 8.817899 41 H 7.491144 8.275773 8.192075 7.338497 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222593 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218039 6.559864 7.927885 35 H 6.001878 7.050692 9.126748 8.863405 9.893409 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057718 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227464 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495581 13.745710 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131282 12.154800 12.072743 10.946680 9.804967 36 H 6.253651 7.325371 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313253 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978126 9.333054 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976950 5.218760 3.846254 0.000000 35 H 13.277882 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693907 7.232790 6.964317 10.051234 38 H 4.576851 12.497795 9.255611 8.835355 11.406566 39 H 2.671842 14.632223 11.594144 11.015860 13.117236 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880486 8.940864 7.885351 8.953255 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478975 42 H 2.670457 7.078033 8.488068 10.397812 8.884589 43 H 3.317051 6.056960 7.692566 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962019262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000024 -0.000014 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3024 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3174 3052. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000741 0.000000116 0.000000253 2 9 -0.000001451 -0.000001360 0.000000721 3 9 -0.000001222 -0.000000090 -0.000000587 4 8 -0.000000113 -0.000000140 0.000000094 5 1 -0.000000051 -0.000000346 0.000000368 6 7 -0.000001111 0.000000004 -0.000000600 7 7 -0.000001367 0.000000068 -0.000000834 8 7 -0.000000860 0.000000172 -0.000000634 9 7 0.000000457 0.000000169 0.000000072 10 7 0.000002097 0.000000683 0.000000422 11 6 -0.000001436 -0.000000010 -0.000000807 12 6 -0.000000696 0.000000107 -0.000000545 13 6 -0.000000531 0.000000269 -0.000000626 14 6 -0.000000420 -0.000000082 -0.000000150 15 6 -0.000000894 -0.000000350 -0.000000053 16 6 -0.000000977 -0.000000755 0.000000286 17 6 -0.000001400 -0.000001087 0.000000393 18 6 -0.000001739 -0.000001057 0.000000206 19 6 -0.000001629 -0.000000720 -0.000000073 20 6 -0.000001258 -0.000000425 -0.000000224 21 6 -0.000000179 0.000000040 -0.000000122 22 6 0.000000340 0.000000123 0.000000015 23 6 0.000001202 0.000000248 0.000000438 24 6 0.000000944 0.000000262 0.000000224 25 6 0.000001207 0.000000331 0.000000295 26 6 0.000001722 0.000000449 0.000000469 27 6 0.000001961 0.000000511 0.000000480 28 6 0.000001667 0.000000540 0.000000356 29 6 0.000001160 0.000000424 0.000000151 30 6 0.000000922 0.000000359 0.000000156 31 6 0.000001907 0.000000601 0.000000367 32 1 -0.000001848 -0.000000103 -0.000000913 33 1 -0.000000324 0.000000182 -0.000000387 34 1 -0.000000700 -0.000000753 0.000000439 35 1 -0.000002030 -0.000001320 0.000000344 36 1 -0.000000411 0.000000052 -0.000000305 37 1 0.000001566 0.000000284 0.000000565 38 1 0.000001951 0.000000460 0.000000574 39 1 0.000002347 0.000000602 0.000000638 40 1 0.000000940 0.000000418 0.000000056 41 1 0.000000534 0.000000266 -0.000000001 42 1 -0.000000789 0.000000348 -0.000000826 43 1 -0.000000230 0.000000511 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000012 Search for a local minimum. Step number 230 out of a maximum of 236 All quantities 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= 1.46D-11 DEPred=-2.31D-12 R=-6.30D+00 Trust test=-6.30D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.97168864D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 0.00000 0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 -0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00000 0.00000 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00000 0.00000 2.22988 D50 -0.90140 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08997 0.00000 0.00000 0.00002 0.00002 -3.08995 D80 0.05222 0.00000 0.00000 0.00002 0.00002 0.05224 D81 0.06224 0.00000 0.00000 0.00002 0.00002 0.06226 D82 -3.07875 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.074474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199663 5.353761 7.722901 2 9 0 -0.353510 7.414130 1.484361 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733465 4.986839 6 7 0 5.151502 6.093396 1.618929 7 7 0 4.904633 8.153369 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439315 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253631 10.187275 3.171570 20 6 0 2.052434 9.486102 4.033084 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538522 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908249 0.477495 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204895 35 1 0 -0.315130 9.996492 1.675655 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182152 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636976 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465749 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011934 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048631 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439289 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499006 5.409682 3.608218 4.006298 4.649517 8 N 5.296959 5.476892 3.703879 2.859480 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585991 11.711602 11.630332 11 C 7.249719 5.498133 4.849334 4.596633 5.171544 12 C 5.552900 5.623221 4.973423 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464173 2.521803 16 C 5.021132 2.345679 3.632860 2.790348 2.478003 17 C 6.303518 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359574 6.602207 4.424637 4.361878 24 C 2.559647 8.498680 6.067835 4.892953 4.870500 25 C 3.989777 9.719756 7.073191 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958027 9.442701 8.635253 8.546826 28 C 6.759910 12.173050 9.297976 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362707 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542724 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614061 6.127056 33 H 4.989772 6.008096 5.569253 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087974 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228373 9.035948 9.010424 41 H 4.961147 9.336996 5.951454 6.592922 6.603452 42 H 4.926021 6.230872 2.320340 3.301608 4.063022 43 H 3.913066 6.722325 3.879939 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559970 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521208 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854308 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880050 4.696406 5.041971 6.829450 13.631754 19 C 5.862075 4.229972 4.607096 6.128162 12.880220 20 C 5.190647 3.493451 3.580827 5.035041 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738195 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966728 6.810123 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715361 10.717261 4.856175 3.506357 28 C 13.011000 11.899508 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216941 3.692367 5.764249 13.110422 35 H 6.717250 5.599461 6.054673 7.747347 14.287950 36 H 6.271730 4.752496 4.176398 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128191 10.552210 9.423929 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342750 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640265 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815992 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384102 9.028330 7.001455 6.157608 7.021815 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318301 9.356514 8.550089 9.423760 28 C 13.023182 11.758537 9.614959 8.834608 9.578707 29 C 12.064046 10.956021 8.696540 7.932782 8.571662 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166606 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490498 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691426 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641008 7.888605 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497426 9.149020 8.428145 8.946261 41 H 10.016378 9.044150 6.719624 5.949651 6.509193 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962543 7.366992 6.288570 25 C 7.823662 8.809554 9.055702 8.400713 7.402348 26 C 8.937733 9.958506 10.299226 9.716199 8.710706 27 C 10.163340 11.120282 11.369772 10.743395 9.795638 28 C 10.406224 11.262437 11.340564 10.619172 9.752835 29 C 9.473531 10.266926 10.229624 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254253 7.358825 31 C 11.765631 12.573254 12.590064 11.849700 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265076 8.455543 9.133475 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041168 12.021422 12.331932 11.749532 10.791338 40 H 9.894611 10.590918 10.412864 9.552587 8.817901 41 H 7.491140 8.275767 8.192070 7.338495 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693373 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280668 6.621977 7.226278 8.671579 34 H 3.871155 4.583457 6.218044 6.559869 7.927890 35 H 6.001880 7.050696 9.126755 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429675 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630341 33 H 9.524545 10.875749 11.432060 10.739868 9.370670 34 H 8.925891 10.206845 10.590852 9.772326 8.428682 35 H 11.131300 12.154818 12.072756 10.946684 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570177 8.548670 7.261375 43 H 7.728324 8.978115 9.333049 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850751 4.163917 0.000000 34 H 11.976956 5.218759 3.846250 0.000000 35 H 13.277895 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693906 7.232787 6.964321 10.051241 38 H 4.576851 12.497787 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015872 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072099 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326937 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488055 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679021 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961396623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000017 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2027 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2524 1381. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000786 0.000000116 0.000000364 2 9 -0.000001446 -0.000001366 0.000000711 3 9 -0.000001184 -0.000000073 -0.000000550 4 8 -0.000000099 -0.000000102 0.000000053 5 1 -0.000000087 -0.000000361 0.000000345 6 7 -0.000001072 0.000000015 -0.000000621 7 7 -0.000001330 0.000000078 -0.000000833 8 7 -0.000000850 0.000000154 -0.000000664 9 7 0.000000479 0.000000137 0.000000061 10 7 0.000002106 0.000000666 0.000000376 11 6 -0.000001493 -0.000000031 -0.000000796 12 6 -0.000000708 0.000000128 -0.000000532 13 6 -0.000000586 0.000000267 -0.000000606 14 6 -0.000000428 -0.000000018 -0.000000163 15 6 -0.000000866 -0.000000520 0.000000003 16 6 -0.000000947 -0.000000714 0.000000295 17 6 -0.000001384 -0.000001059 0.000000414 18 6 -0.000001775 -0.000001167 0.000000184 19 6 -0.000001695 -0.000000508 -0.000000135 20 6 -0.000001217 -0.000000521 -0.000000197 21 6 -0.000000195 0.000000023 -0.000000145 22 6 0.000000280 0.000000128 0.000000082 23 6 0.000001174 0.000000243 0.000000343 24 6 0.000000972 0.000000289 0.000000224 25 6 0.000001213 0.000000354 0.000000274 26 6 0.000001724 0.000000457 0.000000421 27 6 0.000001950 0.000000465 0.000000483 28 6 0.000001686 0.000000487 0.000000296 29 6 0.000001176 0.000000473 0.000000117 30 6 0.000000949 0.000000301 0.000000109 31 6 0.000001862 0.000000668 0.000000543 32 1 -0.000001847 -0.000000106 -0.000000913 33 1 -0.000000324 0.000000176 -0.000000377 34 1 -0.000000707 -0.000000748 0.000000452 35 1 -0.000002032 -0.000001316 0.000000353 36 1 -0.000000411 0.000000060 -0.000000300 37 1 0.000001568 0.000000296 0.000000544 38 1 0.000001930 0.000000463 0.000000582 39 1 0.000002332 0.000000605 0.000000646 40 1 0.000000947 0.000000433 0.000000072 41 1 0.000000544 0.000000269 0.000000013 42 1 -0.000000775 0.000000354 -0.000000833 43 1 -0.000000221 0.000000506 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000025 Search for a local minimum. Step number 231 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 4.18D-11 DEPred=-1.07D-12 R=-3.89D+01 Trust test=-3.89D+01 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.80316125D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 0.00000 0.00000 -0.00000 -0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 -0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 -0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 -0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 -0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 -0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 -0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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A45 2.01186 -0.00000 0.00000 -0.00000 -0.00000 2.01186 A46 1.96752 0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 0.00000 0.00000 0.00000 0.00000 2.19027 A48 2.12411 -0.00000 0.00000 -0.00000 -0.00000 2.12411 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A51 2.23492 -0.00000 0.00000 0.00000 0.00000 2.23492 A52 1.99622 0.00000 0.00000 -0.00000 -0.00000 1.99622 A53 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A54 2.18842 0.00000 0.00000 0.00000 0.00000 2.18842 A55 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A56 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A57 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A58 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A59 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A60 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 A61 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 -0.00000 0.00000 0.00000 0.00000 0.00653 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 -0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 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0.00000 1.02085 D45 0.09630 -0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 -0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00001 -0.00001 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00001 -0.00001 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90141 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05733 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 -0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00004 -0.00004 -3.08999 D80 0.05224 -0.00000 0.00000 -0.00004 -0.00004 0.05220 D81 0.06226 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 0.000026 0.000004 NO Predicted change in Energy=-4.758209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199678 5.353761 7.722904 2 9 0 -0.353522 7.414112 1.484379 3 9 0 2.963309 10.151450 4.811897 4 8 0 2.740275 5.924219 5.048015 5 1 0 1.794830 5.733459 4.986841 6 7 0 5.151505 6.093405 1.618924 7 7 0 4.904627 8.153378 2.518818 8 7 0 4.749090 7.200257 3.462766 9 7 0 1.888315 7.724065 8.746886 10 7 0 -0.113418 9.155269 15.937386 11 6 0 5.144337 7.439324 1.434989 12 6 0 4.894517 5.982187 2.908585 13 6 0 4.423722 7.547766 4.821985 14 6 0 2.926509 7.315734 5.137599 15 6 0 2.019884 8.094270 4.129285 16 6 0 1.196833 7.390918 3.244513 17 6 0 0.432052 8.102551 2.332738 18 6 0 0.409437 9.498740 2.320014 19 6 0 1.253615 10.187266 3.171578 20 6 0 2.052426 9.486097 4.033087 21 6 0 2.575589 7.839579 6.472955 22 6 0 2.212807 7.118831 7.595198 23 6 0 1.762087 5.501671 9.342432 24 6 0 1.641634 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067516 26 6 0 1.062494 6.428581 12.129249 27 6 0 0.707173 6.896655 13.383990 28 6 0 0.552437 8.273066 13.593223 29 6 0 0.757205 9.172979 12.538528 30 6 0 1.111760 8.694498 11.288483 31 6 0 0.185242 8.759837 14.886357 32 1 0 5.327072 7.908258 0.477486 33 1 0 4.806023 5.068103 3.477525 34 1 0 1.175387 6.308204 3.204905 35 1 0 -0.315155 9.996474 1.675672 36 1 0 2.591970 8.917316 6.599776 37 1 0 1.604533 4.619034 9.947618 38 1 0 1.182072 5.359790 11.989191 39 1 0 0.550246 6.202916 14.202494 40 1 0 0.637047 10.238036 12.704110 41 1 0 1.271631 9.382213 10.465764 42 1 0 4.678252 8.595888 4.964098 43 1 0 5.011946 6.930227 5.505236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048622 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787956 4.948824 4.239691 0.000000 5 H 2.791794 4.439285 4.573248 0.966435 0.000000 6 N 6.820479 5.662834 5.608120 4.195393 4.768615 7 N 6.499009 5.409687 3.608216 4.006296 4.649514 8 N 5.296963 5.476897 3.703878 2.859480 3.633449 9 N 2.600736 7.606964 4.746783 4.200824 4.255490 10 N 9.342355 14.559488 11.585988 11.711603 11.630333 11 C 7.249722 5.498139 4.849332 4.596631 5.171540 12 C 5.552904 5.623227 4.973421 3.036657 3.740197 13 C 4.263257 5.829197 2.985310 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522921 3.618176 2.363895 2.464173 2.521801 16 C 5.021125 2.345679 3.632859 2.790348 2.478000 17 C 6.303510 1.345655 4.092857 4.176811 3.809728 18 C 7.041097 2.371933 3.627365 5.064780 4.817533 19 C 6.706145 3.622142 2.369595 4.889248 4.839886 20 C 5.541899 4.071562 1.370747 3.766987 3.880502 21 C 2.807663 5.800569 2.873010 2.392943 2.693299 22 C 1.769733 6.634406 4.184112 2.862422 2.982866 23 C 1.684113 8.359559 6.602206 4.424637 4.361877 24 C 2.559647 8.498665 6.067834 4.892954 4.870500 25 C 3.989777 9.719739 7.073190 6.352115 6.306129 26 C 4.675928 10.783767 8.427128 7.294738 7.213425 27 C 6.054419 11.957992 9.442701 8.635253 8.546820 28 C 6.759911 12.173030 9.297974 9.128214 9.058861 29 C 6.313272 11.248179 8.094760 8.402071 8.362712 30 C 5.005742 9.995344 6.891815 7.019256 6.996073 31 C 8.183787 13.480142 10.542722 10.552814 10.476171 32 H 8.294705 5.790265 5.422768 5.614060 6.127052 33 H 4.989777 6.008102 5.569251 2.732524 3.433367 34 H 4.729952 2.553586 4.533170 2.448137 1.972140 35 H 8.027963 2.589722 4.539631 6.106686 5.795617 36 H 3.756891 6.091209 2.203972 3.374698 3.657040 37 H 2.417307 9.125396 7.670041 5.196106 5.087972 38 H 4.385973 10.813388 8.811717 7.136280 7.039035 39 H 6.739940 12.807585 10.468864 9.416920 9.311157 40 H 7.149152 11.611982 8.228366 9.035948 9.010434 41 H 4.961147 9.337014 5.951447 6.592923 6.603465 42 H 4.926026 6.230874 2.320338 3.301608 4.063021 43 H 3.913074 6.722327 3.879937 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933346 6.031611 0.000000 10 N 15.559974 14.361146 13.530787 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793905 14.314242 13 C 3.592274 2.429530 1.440174 4.675919 12.112879 14 C 4.338867 3.387125 2.477942 3.777768 11.369276 15 C 4.484688 3.304368 2.948232 4.634285 12.046076 16 C 4.468278 3.854311 3.564059 5.555650 12.881720 17 C 5.178748 4.476733 4.552792 6.588266 13.656214 18 C 5.880055 4.696409 5.041974 6.829439 13.631734 19 C 5.862079 4.229974 4.607099 6.128154 12.880204 20 C 5.190648 3.493451 3.580828 5.035036 12.104241 21 C 5.765942 4.599792 3.767502 2.378330 9.926593 22 C 6.738197 5.838306 4.849366 1.340891 8.896657 23 C 8.455229 7.966732 6.810129 2.304266 7.769151 24 C 8.866281 8.018655 7.000688 1.337840 6.855097 25 C 10.289011 9.327623 8.364665 2.436104 5.384586 26 C 11.282699 10.492726 9.449571 3.714921 4.829028 27 C 12.602146 11.715372 10.717273 4.856175 3.506357 28 C 13.011003 11.899510 11.017666 5.056971 2.591668 29 C 12.166816 10.891983 10.109215 4.213706 3.508636 30 C 10.797482 9.570041 8.758126 2.829222 4.829665 31 C 14.415214 13.251279 12.399976 6.454950 1.161992 32 H 2.151138 2.098947 3.122055 8.957787 16.436620 33 H 2.150582 3.232300 2.132965 6.582804 14.005497 34 H 4.286140 4.216945 3.692371 5.764241 13.110410 35 H 6.717257 5.599466 6.054677 7.747334 14.287925 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171801 8.863931 7.655341 3.341183 7.707536 38 H 11.128209 10.552228 9.423951 4.074447 5.627806 39 H 13.398874 12.620350 11.574400 5.819621 3.488078 40 H 12.666477 11.238247 10.561223 4.852354 3.491369 41 H 10.204718 8.823982 8.117612 2.466637 5.648761 42 H 4.204352 2.495286 2.051049 4.780514 11.986912 43 H 3.977835 3.228980 2.076943 4.571164 11.834268 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317795 3.258820 1.547610 0.000000 15 C 4.177367 3.770215 2.560652 1.563581 0.000000 16 C 4.342754 3.971176 3.595251 2.565387 1.398191 17 C 4.842670 4.974046 4.736831 3.835185 2.397678 18 C 5.238678 5.729617 5.116703 4.363480 2.799918 19 C 5.069975 5.568485 4.443015 3.861284 2.425903 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422078 22 C 6.829697 5.517959 3.572512 2.566697 3.605725 23 C 8.815996 7.171988 5.630742 4.725180 5.827944 24 C 9.020056 7.602980 5.681665 4.787967 5.746608 25 C 10.384105 9.028335 7.001460 6.157608 7.021809 26 C 11.491312 9.995215 8.120747 7.290045 8.227426 27 C 12.757803 11.318313 9.356527 8.550090 9.423749 28 C 13.023185 11.758541 9.614964 8.834607 9.578700 29 C 12.064041 10.956018 8.696534 7.932780 8.571659 30 C 10.720471 9.585854 7.355249 6.559549 7.241483 31 C 14.397072 13.166611 10.987512 10.229284 10.932679 32 H 1.081713 3.131628 4.452041 5.275456 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164739 34 H 4.490502 3.745133 3.834468 2.795864 2.181212 35 H 6.033490 6.691431 6.192932 5.447907 3.884714 36 H 5.947610 5.248009 2.896813 2.194298 2.666086 37 H 9.641012 7.888610 6.541973 5.670634 6.789902 38 H 11.463647 9.829905 8.164826 7.335741 8.364056 39 H 13.625109 12.102637 10.237500 9.437019 10.354062 40 H 12.455582 11.497417 9.149008 8.428142 8.946261 41 H 10.016366 9.044139 6.719607 5.949647 6.509197 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797875 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539082 4.669614 4.969099 4.261261 2.989595 22 C 4.476013 5.642010 6.061656 5.468433 4.279989 23 C 6.408852 7.594036 8.192715 7.764843 6.644479 24 C 6.519514 7.596141 7.962530 7.366983 6.288564 25 C 7.823651 8.809539 9.055686 8.400701 7.402341 26 C 8.937711 9.958476 10.299196 9.716178 8.710695 27 C 10.163319 11.120253 11.369743 10.743374 9.795626 28 C 10.406212 11.262419 11.340545 10.619158 9.752826 29 C 9.473529 10.266922 10.229619 9.434774 8.609191 30 C 8.149357 9.000987 9.031805 8.254250 7.358822 31 C 11.765619 12.573236 12.590044 11.849684 11.036634 32 H 4.998295 5.238409 5.487047 5.389347 5.084799 33 H 4.298374 5.445184 6.348256 6.238512 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379841 36 H 3.941331 4.851464 4.839201 3.893137 2.683750 37 H 7.265066 8.455530 9.133462 8.777418 7.672717 38 H 8.977477 10.066397 10.546130 10.052858 9.004639 39 H 11.041141 12.021385 12.331894 11.749506 10.791324 40 H 9.894615 10.590924 10.412867 9.552586 8.817899 41 H 7.491150 8.275781 8.192082 7.338501 6.480723 42 H 4.065612 5.019726 5.101873 4.180161 2.924759 43 H 4.458497 5.693375 6.158409 5.493571 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604260 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775793 2.420455 28 C 7.414801 6.329723 5.216618 4.263463 2.792919 29 C 6.471141 5.547506 4.970243 3.755727 2.420902 30 C 5.105193 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597046 7.809204 9.853327 10.012246 11.356742 33 H 4.650646 5.280671 6.621983 7.226283 8.671584 34 H 3.871153 4.583451 6.218034 6.559859 7.927879 35 H 6.001876 7.050688 9.126740 8.863397 9.893399 36 H 1.085297 2.090257 4.458418 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942566 38 H 6.206457 4.843947 2.713278 2.746494 2.167053 39 H 8.156376 6.874546 5.057718 4.652330 3.404218 40 H 6.952541 6.189785 5.916058 4.624014 3.405215 41 H 4.474657 3.774766 4.069523 2.667300 2.148976 42 H 2.696265 3.896512 6.103115 5.912487 7.107366 43 H 2.774750 3.498384 5.227469 5.401935 6.716466 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451556 3.715831 32 H 12.495585 13.745714 13.962550 12.959628 11.630335 33 H 9.524559 10.875762 11.432066 10.739866 9.370666 34 H 8.925869 10.206824 10.590840 9.772325 8.428682 35 H 11.131264 12.154782 12.072732 10.946677 9.804966 36 H 6.253652 7.325372 7.313211 6.220973 4.921854 37 H 2.885789 4.219178 5.267760 5.307466 4.318583 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313262 9.463162 9.570182 8.548664 7.261367 43 H 7.728348 8.978137 9.333058 8.520561 7.195141 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850757 4.163917 0.000000 34 H 11.976944 5.218763 3.846257 0.000000 35 H 13.277870 6.134413 7.332256 4.261878 0.000000 36 H 8.630443 6.780960 5.428344 4.509914 5.819171 37 H 6.599377 10.693909 7.232793 6.964311 10.051226 38 H 4.576851 12.497803 9.255623 8.835338 11.406542 39 H 2.671842 14.632229 11.594154 11.015845 13.117213 40 H 2.674210 13.300922 11.368308 10.294089 11.072103 41 H 4.594478 10.880480 8.940859 7.885358 8.953263 42 H 10.893358 4.585138 3.830339 4.538538 6.140805 43 H 10.707472 5.131678 2.760711 4.516373 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609810 2.212513 0.000000 39 H 8.326940 4.660920 2.451281 0.000000 40 H 6.544380 6.333045 4.960388 4.305216 0.000000 41 H 4.111604 4.802829 4.302178 4.958979 2.478975 42 H 2.670456 7.078036 8.488083 10.397823 8.884581 43 H 3.317051 6.056966 7.692586 9.801941 9.050144 41 42 43 41 H 0.000000 42 H 6.518567 0.000000 43 H 6.678999 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167027 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962840585 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000035 -0.000020 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1771 1268. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2945 1277. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000736 0.000000101 0.000000195 2 9 -0.000001443 -0.000001346 0.000000738 3 9 -0.000001248 -0.000000113 -0.000000614 4 8 -0.000000110 -0.000000148 0.000000106 5 1 -0.000000052 -0.000000344 0.000000375 6 7 -0.000001125 0.000000003 -0.000000584 7 7 -0.000001375 0.000000072 -0.000000847 8 7 -0.000000866 0.000000176 -0.000000611 9 7 0.000000453 0.000000214 0.000000063 10 7 0.000002093 0.000000689 0.000000437 11 6 -0.000001421 -0.000000006 -0.000000805 12 6 -0.000000686 0.000000094 -0.000000570 13 6 -0.000000522 0.000000274 -0.000000639 14 6 -0.000000399 -0.000000101 -0.000000161 15 6 -0.000000920 -0.000000266 -0.000000081 16 6 -0.000000988 -0.000000779 0.000000288 17 6 -0.000001407 -0.000001067 0.000000369 18 6 -0.000001686 -0.000000951 0.000000259 19 6 -0.000001629 -0.000000963 -0.000000075 20 6 -0.000001281 -0.000000317 -0.000000243 21 6 -0.000000167 0.000000046 -0.000000144 22 6 0.000000351 0.000000117 0.000000012 23 6 0.000001207 0.000000238 0.000000485 24 6 0.000000931 0.000000234 0.000000248 25 6 0.000001203 0.000000336 0.000000304 26 6 0.000001716 0.000000450 0.000000492 27 6 0.000001959 0.000000541 0.000000492 28 6 0.000001661 0.000000555 0.000000377 29 6 0.000001152 0.000000404 0.000000177 30 6 0.000000916 0.000000374 0.000000174 31 6 0.000001928 0.000000569 0.000000286 32 1 -0.000001848 -0.000000103 -0.000000911 33 1 -0.000000324 0.000000183 -0.000000386 34 1 -0.000000694 -0.000000759 0.000000437 35 1 -0.000002022 -0.000001334 0.000000350 36 1 -0.000000411 0.000000066 -0.000000307 37 1 0.000001561 0.000000265 0.000000578 38 1 0.000001960 0.000000452 0.000000573 39 1 0.000002354 0.000000606 0.000000634 40 1 0.000000936 0.000000412 0.000000051 41 1 0.000000530 0.000000270 -0.000000011 42 1 -0.000000792 0.000000349 -0.000000823 43 1 -0.000000229 0.000000507 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000830 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 0.000000027 Search for a local minimum. Step number 232 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 6.82D-12 DEPred=-4.76D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-8.95971472D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08180 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 -0.00000 -0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 -0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 -0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 -0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 0.00000 0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02085 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00000 0.00000 0.09630 D46 -3.03499 -0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95541 D48 1.19649 0.00000 0.00000 0.00000 0.00000 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22988 D50 -0.90141 0.00000 0.00000 0.00000 0.00000 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02928 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 -0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 -0.00000 -0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05733 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 -0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 -0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 0.00000 0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 0.00000 0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 -0.00000 0.00000 -0.00000 -0.00000 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D77 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -3.08999 0.00000 0.00000 0.00004 0.00004 -3.08995 D80 0.05220 0.00000 0.00000 0.00004 0.00004 0.05224 D81 0.06222 0.00000 0.00000 0.00004 0.00004 0.06226 D82 -3.07877 0.00000 0.00000 0.00004 0.00004 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 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=-4.815254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199662 5.353761 7.722901 2 9 0 -0.353511 7.414129 1.484362 3 9 0 2.963315 10.151451 4.811899 4 8 0 2.740259 5.924220 5.048014 5 1 0 1.794814 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518825 8 7 0 4.749086 7.200248 3.462772 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113406 9.155265 15.937393 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894508 5.982178 2.908589 13 6 0 4.423716 7.547758 4.821990 14 6 0 2.926501 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390928 3.244503 17 6 0 0.432062 8.102564 2.332725 18 6 0 0.409454 9.498754 2.320001 19 6 0 1.253632 10.187274 3.171569 20 6 0 2.052434 9.486102 4.033083 21 6 0 2.575580 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762077 5.501672 9.342431 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067518 26 6 0 1.062538 6.428583 12.129261 27 6 0 0.707221 6.896656 13.384003 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757166 9.172975 12.538523 30 6 0 1.111718 8.694495 11.288476 31 6 0 0.185250 8.759833 14.886362 32 1 0 5.327085 7.908250 0.477495 33 1 0 4.806006 5.068094 3.477528 34 1 0 1.175384 6.308213 3.204896 35 1 0 -0.315130 9.996491 1.675654 36 1 0 2.591964 8.917316 6.599776 37 1 0 1.604519 4.619035 9.947617 38 1 0 1.182151 5.359795 11.989210 39 1 0 0.550328 6.202919 14.202516 40 1 0 0.636977 10.238029 12.704097 41 1 0 1.271556 9.382208 10.465750 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930215 5.505243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791793 4.439289 4.573249 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195395 4.768619 7 N 6.499006 5.409683 3.608217 4.006298 4.649518 8 N 5.296960 5.476892 3.703879 2.859481 3.633451 9 N 2.600736 7.606976 4.746784 4.200824 4.255489 10 N 9.342354 14.559509 11.585992 11.711602 11.630332 11 C 7.249720 5.498133 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036658 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041104 2.371933 3.627365 5.064781 4.817536 19 C 6.706150 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880504 21 C 2.807663 5.800572 2.873011 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982864 23 C 1.684113 8.359573 6.602207 4.424636 4.361878 24 C 2.559647 8.498679 6.067835 4.892953 4.870499 25 C 3.989777 9.719756 7.073192 6.352114 6.306129 26 C 4.675927 10.783802 8.427128 7.294737 7.213432 27 C 6.054418 11.958027 9.442702 8.635253 8.546826 28 C 6.759910 12.173050 9.297977 9.128213 9.058861 29 C 6.313271 11.248183 8.094765 8.402070 8.362706 30 C 5.005742 9.995344 6.891820 7.019255 6.996067 31 C 8.183786 13.480163 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422768 5.614062 6.127057 33 H 4.989773 6.008095 5.569252 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972145 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091212 2.203972 3.374698 3.657038 37 H 2.417308 9.125411 7.670042 5.196106 5.087973 38 H 4.385973 10.813436 8.811714 7.136279 7.039047 39 H 6.739939 12.807631 10.468863 9.416920 9.311167 40 H 7.149151 11.611974 8.228374 9.035948 9.010424 41 H 4.961147 9.336997 5.951454 6.592922 6.603452 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722325 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361144 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429529 1.440174 4.675916 12.112875 14 C 4.338868 3.387125 2.477943 3.777768 11.369277 15 C 4.484686 3.304367 2.948231 4.634290 12.046084 16 C 4.468274 3.854309 3.564056 5.555658 12.881733 17 C 5.178742 4.476729 4.552788 6.588276 13.656233 18 C 5.880049 4.696405 5.041970 6.829450 13.631755 19 C 5.862074 4.229971 4.607096 6.128162 12.880221 20 C 5.190647 3.493450 3.580827 5.035042 12.104251 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838304 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866277 8.018652 7.000683 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282688 10.492715 9.449558 3.714920 4.829027 27 C 12.602136 11.715361 10.717261 4.856175 3.506357 28 C 13.011000 11.899507 11.017662 5.056972 2.591668 29 C 12.166820 10.891989 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758132 2.829224 4.829665 31 C 14.415211 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957786 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286134 4.216942 3.692367 5.764248 13.110422 35 H 6.717249 5.599461 6.054672 7.747347 14.287951 36 H 6.271729 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655336 3.341183 7.707533 38 H 11.128192 10.552210 9.423930 4.074445 5.627806 39 H 13.398860 12.620335 11.574383 5.819620 3.488078 40 H 12.666486 11.238259 10.561233 4.852356 3.491369 41 H 10.204729 8.823996 8.117627 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986907 43 H 3.977836 3.228980 2.076943 4.571158 11.834260 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971171 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238673 5.729612 5.116701 4.363480 2.799918 19 C 5.069970 5.568480 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171983 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746614 25 C 10.384103 9.028331 7.001455 6.157608 7.021816 26 C 11.491302 9.995202 8.120732 7.290044 8.227437 27 C 12.757794 11.318302 9.356514 8.550089 9.423761 28 C 13.023182 11.758537 9.614959 8.834608 9.578708 29 C 12.064046 10.956021 8.696540 7.932782 8.571663 30 C 10.720476 9.585858 7.355256 6.559551 7.241485 31 C 14.397070 13.166607 10.987507 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930286 33 H 3.147873 1.080312 2.846482 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033483 6.691425 6.192930 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463630 9.829885 8.164801 7.335737 8.364070 39 H 13.625095 12.102620 10.237480 9.437017 10.354076 40 H 12.455592 11.497427 9.149020 8.428145 8.946261 41 H 10.016377 9.044151 6.719624 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969103 4.261263 2.989596 22 C 4.476019 5.642017 6.061663 5.468438 4.279992 23 C 6.408862 7.594048 8.192727 7.764852 6.644484 24 C 6.519524 7.596154 7.962544 7.366992 6.288570 25 C 7.823662 8.809554 9.055703 8.400713 7.402348 26 C 8.937732 9.958505 10.299226 9.716199 8.710707 27 C 10.163340 11.120282 11.369773 10.743395 9.795638 28 C 10.406224 11.262437 11.340565 10.619173 9.752835 29 C 9.473531 10.266926 10.229625 9.434781 8.609196 30 C 8.149358 9.000989 9.031808 8.254254 7.358826 31 C 11.765632 12.573255 12.590064 11.849700 11.036644 32 H 4.998292 5.238405 5.487041 5.389342 5.084798 33 H 4.298369 5.445178 6.348251 6.238508 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893139 2.683751 37 H 7.265075 8.455543 9.133475 8.777427 7.672722 38 H 8.977506 10.066436 10.546168 10.052883 9.004652 39 H 11.041167 12.021422 12.331932 11.749532 10.791338 40 H 9.894612 10.590919 10.412865 9.552587 8.817902 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554201 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329724 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794657 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853324 10.012243 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871155 4.583456 6.218043 6.559869 7.927889 35 H 6.001880 7.050696 9.126755 8.863413 9.893419 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189787 5.916056 4.624014 3.405215 41 H 4.474662 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498379 5.227459 5.401926 6.716457 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495576 13.745706 13.962548 12.959633 11.630340 33 H 9.524546 10.875750 11.432061 10.739869 9.370671 34 H 8.925890 10.206844 10.590851 9.772326 8.428682 35 H 11.131300 12.154819 12.072756 10.946685 9.804970 36 H 6.253650 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313244 9.463146 9.570176 8.548670 7.261375 43 H 7.728324 8.978115 9.333050 8.520567 7.195149 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976956 5.218760 3.846250 0.000000 35 H 13.277896 6.134405 7.332250 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964321 10.051241 38 H 4.576851 12.497788 9.255601 8.835368 11.406588 39 H 2.671842 14.632217 11.594136 11.015872 13.117259 40 H 2.674210 13.300932 11.368316 10.294084 11.072100 41 H 4.594478 10.880492 8.940870 7.885347 8.953250 42 H 10.893353 4.585137 3.830339 4.538536 6.140804 43 H 10.707464 5.131678 2.760712 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111612 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078030 8.488054 10.397801 8.884596 43 H 3.317052 6.056956 7.692548 9.801911 9.050160 41 42 43 41 H 0.000000 42 H 6.518588 0.000000 43 H 6.679022 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167032 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961334314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000035 0.000020 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2904 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2828 1267. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000818 0.000000131 0.000000355 2 9 -0.000001446 -0.000001368 0.000000708 3 9 -0.000001194 -0.000000102 -0.000000558 4 8 -0.000000094 -0.000000086 0.000000031 5 1 -0.000000095 -0.000000360 0.000000339 6 7 -0.000001053 0.000000013 -0.000000637 7 7 -0.000001314 0.000000081 -0.000000830 8 7 -0.000000843 0.000000148 -0.000000691 9 7 0.000000493 0.000000201 0.000000041 10 7 0.000002097 0.000000676 0.000000403 11 6 -0.000001516 -0.000000032 -0.000000786 12 6 -0.000000719 0.000000136 -0.000000515 13 6 -0.000000607 0.000000271 -0.000000600 14 6 -0.000000427 -0.000000034 -0.000000186 15 6 -0.000000870 -0.000000490 0.000000008 16 6 -0.000000941 -0.000000732 0.000000294 17 6 -0.000001371 -0.000001017 0.000000418 18 6 -0.000001720 -0.000001061 0.000000237 19 6 -0.000001702 -0.000000755 -0.000000134 20 6 -0.000001247 -0.000000401 -0.000000234 21 6 -0.000000186 0.000000048 -0.000000177 22 6 0.000000256 0.000000085 0.000000087 23 6 0.000001151 0.000000222 0.000000340 24 6 0.000000973 0.000000254 0.000000282 25 6 0.000001213 0.000000372 0.000000269 26 6 0.000001720 0.000000440 0.000000443 27 6 0.000001936 0.000000545 0.000000511 28 6 0.000001673 0.000000500 0.000000340 29 6 0.000001159 0.000000437 0.000000187 30 6 0.000000947 0.000000317 0.000000113 31 6 0.000001903 0.000000619 0.000000409 32 1 -0.000001846 -0.000000109 -0.000000913 33 1 -0.000000326 0.000000175 -0.000000373 34 1 -0.000000711 -0.000000749 0.000000459 35 1 -0.000002035 -0.000001333 0.000000357 36 1 -0.000000413 0.000000074 -0.000000292 37 1 0.000001563 0.000000275 0.000000556 38 1 0.000001935 0.000000453 0.000000578 39 1 0.000002344 0.000000605 0.000000630 40 1 0.000000946 0.000000421 0.000000057 41 1 0.000000541 0.000000272 0.000000001 42 1 -0.000000774 0.000000355 -0.000000835 43 1 -0.000000218 0.000000502 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000015 Search for a local minimum. Step number 233 out of a maximum of 236 All quantities 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= -3.00D-11 DEPred=-4.82D-12 R= 6.23D+00 Trust test= 6.23D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.30179441D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 -0.00000 -0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72154 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 -0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 -0.00000 -0.00000 1.84286 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12649 0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 A30 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 -0.00000 0.00000 0.00000 0.00000 2.13813 A32 2.06898 0.00000 0.00000 -0.00000 -0.00000 2.06898 A33 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12711 0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 0.00000 0.00000 2.07416 A37 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 -0.00000 -0.00000 2.08181 A40 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A43 2.22886 0.00000 0.00000 0.00000 0.00000 2.22886 A44 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 A45 2.01186 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D27 -3.08077 -0.00000 0.00000 -0.00000 -0.00000 -3.08078 D28 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00875 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 -0.00000 0.00000 -0.00000 -0.00000 1.14721 D31 -0.96931 0.00000 0.00000 -0.00000 -0.00000 -0.96931 D32 -3.01267 0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 -0.00000 0.00000 -0.00000 -0.00000 -3.04597 D34 1.12069 0.00000 0.00000 -0.00000 -0.00000 1.12069 D35 -0.92267 0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 -0.00000 0.00000 -0.00000 -0.00000 -0.95617 D37 -3.07269 0.00000 0.00000 -0.00000 -0.00000 -3.07269 D38 1.16713 0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 0.00000 0.00000 0.00000 0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 0.00000 0.00000 2.00224 D42 -1.08150 -0.00000 0.00000 0.00000 0.00000 -1.08150 D43 -2.17860 -0.00000 0.00000 0.00000 0.00000 -2.17860 D44 1.02084 -0.00000 0.00000 0.00000 0.00000 1.02084 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-3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00002 -0.00002 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00002 -0.00002 0.05222 D81 0.06226 -0.00000 0.00000 -0.00002 -0.00002 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00002 -0.00002 -3.07876 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.792242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199673 5.353761 7.722903 2 9 0 -0.353517 7.414119 1.484372 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740269 5.924219 5.048015 5 1 0 1.794824 5.733461 4.986840 6 7 0 5.151504 6.093402 1.618926 7 7 0 4.904629 8.153375 2.518821 8 7 0 4.749089 7.200253 3.462768 9 7 0 1.888313 7.724065 8.746886 10 7 0 -0.113413 9.155268 15.937388 11 6 0 5.144340 7.439321 1.434992 12 6 0 4.894514 5.982184 2.908586 13 6 0 4.423720 7.547763 4.821987 14 6 0 2.926506 7.315734 5.137599 15 6 0 2.019884 8.094272 4.129283 16 6 0 1.196834 7.390922 3.244509 17 6 0 0.432056 8.102556 2.332733 18 6 0 0.409443 9.498746 2.320009 19 6 0 1.253622 10.187269 3.171575 20 6 0 2.052429 9.486099 4.033086 21 6 0 2.575586 7.839579 6.472954 22 6 0 2.212803 7.118832 7.595197 23 6 0 1.762083 5.501672 9.342432 24 6 0 1.641632 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067516 26 6 0 1.062511 6.428581 12.129254 27 6 0 0.707192 6.896656 13.383995 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757189 9.172977 12.538526 30 6 0 1.111743 8.694497 11.288480 31 6 0 0.185245 8.759836 14.886359 32 1 0 5.327077 7.908254 0.477489 33 1 0 4.806016 5.068099 3.477526 34 1 0 1.175386 6.308208 3.204901 35 1 0 -0.315145 9.996481 1.675666 36 1 0 2.591967 8.917316 6.599776 37 1 0 1.604528 4.619034 9.947617 38 1 0 1.182103 5.359792 11.989199 39 1 0 0.550278 6.202917 14.202503 40 1 0 0.637019 10.238033 12.704104 41 1 0 1.271602 9.382211 10.465758 42 1 0 4.678252 8.595885 4.964100 43 1 0 5.011942 6.930222 5.505239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048626 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662831 5.608120 4.195394 4.768617 7 N 6.499008 5.409685 3.608216 4.006297 4.649516 8 N 5.296962 5.476895 3.703878 2.859480 3.633450 9 N 2.600736 7.606969 4.746784 4.200824 4.255489 10 N 9.342355 14.559496 11.585990 11.711603 11.630332 11 C 7.249721 5.498137 4.849333 4.596632 5.171542 12 C 5.552903 5.623225 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522922 3.618176 2.363896 2.464173 2.521802 16 C 5.021128 2.345679 3.632859 2.790348 2.478001 17 C 6.303513 1.345655 4.092857 4.176811 3.809729 18 C 7.041100 2.371933 3.627365 5.064780 4.817535 19 C 6.706147 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800570 2.873011 2.392943 2.693298 22 C 1.769733 6.634409 4.184112 2.862422 2.982865 23 C 1.684113 8.359565 6.602207 4.424637 4.361878 24 C 2.559647 8.498671 6.067835 4.892954 4.870499 25 C 3.989777 9.719746 7.073191 6.352115 6.306129 26 C 4.675928 10.783781 8.427129 7.294738 7.213428 27 C 6.054419 11.958006 9.442702 8.635253 8.546822 28 C 6.759911 12.173038 9.297975 9.128214 9.058861 29 C 6.313271 11.248181 8.094762 8.402071 8.362710 30 C 5.005742 9.995344 6.891817 7.019255 6.996070 31 C 8.183787 13.480151 10.542723 10.552814 10.476171 32 H 8.294704 5.790262 5.422768 5.614060 6.127054 33 H 4.989775 6.008100 5.569252 2.732524 3.433368 34 H 4.729955 2.553587 4.533170 2.448137 1.972142 35 H 8.027966 2.589722 4.539631 6.106686 5.795618 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125402 7.670042 5.196107 5.087973 38 H 4.385973 10.813407 8.811717 7.136280 7.039040 39 H 6.739940 12.807604 10.468864 9.416920 9.311161 40 H 7.149152 11.611979 8.228369 9.035948 9.010430 41 H 4.961147 9.337007 5.951450 6.592923 6.603459 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913071 6.722327 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007203 6.933345 6.031610 0.000000 10 N 15.559972 14.361146 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009157 15.521210 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675918 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484688 3.304367 2.948232 4.634287 12.046079 16 C 4.468277 3.854310 3.564058 5.555653 12.881725 17 C 5.178746 4.476731 4.552790 6.588270 13.656221 18 C 5.880053 4.696408 5.041973 6.829443 13.631741 19 C 5.862078 4.229973 4.607097 6.128157 12.880210 20 C 5.190648 3.493451 3.580827 5.035039 12.104245 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455227 7.966731 6.810127 2.304266 7.769151 24 C 8.866279 8.018654 7.000686 1.337840 6.855097 25 C 10.289010 9.327622 8.364664 2.436104 5.384585 26 C 11.282695 10.492722 9.449566 3.714921 4.829028 27 C 12.602142 11.715368 10.717268 4.856175 3.506357 28 C 13.011002 11.899509 11.017665 5.056971 2.591668 29 C 12.166818 10.891985 10.109217 4.213706 3.508636 30 C 10.797483 9.570044 8.758128 2.829223 4.829665 31 C 14.415213 13.251279 12.399975 6.454950 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005495 34 H 4.286138 4.216943 3.692370 5.764244 13.110415 35 H 6.717254 5.599464 6.054675 7.747339 14.287934 36 H 6.271729 4.752495 4.176397 2.555202 9.724541 37 H 9.171799 8.863930 7.655339 3.341183 7.707535 38 H 11.128202 10.552221 9.423943 4.074446 5.627806 39 H 13.398869 12.620345 11.574394 5.819621 3.488078 40 H 12.666480 11.238252 10.561227 4.852355 3.491369 41 H 10.204722 8.823987 8.117618 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571162 11.834265 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829697 5.517958 3.572511 2.566697 3.605726 23 C 8.815994 7.171986 5.630739 4.725180 5.827946 24 C 9.020055 7.602978 5.681663 4.787967 5.746610 25 C 10.384104 9.028333 7.001458 6.157608 7.021811 26 C 11.491308 9.995210 8.120741 7.290045 8.227430 27 C 12.757799 11.318309 9.356522 8.550090 9.423754 28 C 13.023184 11.758539 9.614962 8.834607 9.578703 29 C 12.064043 10.956019 8.696536 7.932781 8.571660 30 C 10.720473 9.585855 7.355252 6.559550 7.241484 31 C 14.397071 13.166609 10.987510 10.229284 10.932682 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745131 3.834467 2.795863 2.181212 35 H 6.033487 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896813 2.194298 2.666086 37 H 9.641010 7.888608 6.541971 5.670634 6.789905 38 H 11.463640 9.829898 8.164816 7.335739 8.364062 39 H 13.625103 12.102630 10.237492 9.437018 10.354068 40 H 12.455586 11.497421 9.149013 8.428143 8.946261 41 H 10.016370 9.044143 6.719613 5.949649 6.509196 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539083 4.669616 4.969101 4.261261 2.989595 22 C 4.476016 5.642013 6.061659 5.468435 4.279990 23 C 6.408857 7.594041 8.192720 7.764847 6.644481 24 C 6.519518 7.596147 7.962536 7.366986 6.288567 25 C 7.823656 8.809545 9.055693 8.400706 7.402344 26 C 8.937720 9.958488 10.299208 9.716186 8.710700 27 C 10.163328 11.120265 11.369754 10.743382 9.795631 28 C 10.406216 11.262426 11.340553 10.619163 9.752830 29 C 9.473529 10.266924 10.229621 9.434777 8.609193 30 C 8.149357 9.000988 9.031806 8.254251 7.358823 31 C 11.765624 12.573243 12.590051 11.849690 11.036638 32 H 4.998294 5.238407 5.487045 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238511 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839202 3.893137 2.683750 37 H 7.265070 8.455536 9.133467 8.777422 7.672719 38 H 8.977489 10.066412 10.546145 10.052868 9.004644 39 H 11.041151 12.021399 12.331909 11.749516 10.791330 40 H 9.894614 10.590921 10.412866 9.552586 8.817900 41 H 7.491146 8.275775 8.192077 7.338499 6.480723 42 H 4.065612 5.019726 5.101872 4.180161 2.924759 43 H 4.458497 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022793 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105194 4.163579 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012245 11.356741 33 H 4.650646 5.280670 6.621981 7.226281 8.671582 34 H 3.871153 4.583453 6.218038 6.559863 7.927883 35 H 6.001877 7.050691 9.126746 8.863403 9.893407 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081722 2.238672 2.942566 38 H 6.206456 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874546 5.057718 4.652330 3.404218 40 H 6.952543 6.189785 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667300 2.148976 42 H 2.696265 3.896511 6.103113 5.912485 7.107364 43 H 2.774749 3.498382 5.227465 5.401931 6.716462 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495582 13.745711 13.962549 12.959630 11.630337 33 H 9.524554 10.875757 11.432064 10.739867 9.370668 34 H 8.925878 10.206832 10.590845 9.772325 8.428682 35 H 11.131278 12.154796 12.072741 10.946680 9.804967 36 H 6.253651 7.325372 7.313211 6.220974 4.921855 37 H 2.885789 4.219178 5.267759 5.307465 4.318582 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313255 9.463156 9.570180 8.548666 7.261370 43 H 7.728339 8.978129 9.333055 8.520563 7.195144 31 32 33 34 35 31 C 0.000000 32 H 15.322505 0.000000 33 H 12.850755 4.163917 0.000000 34 H 11.976949 5.218761 3.846254 0.000000 35 H 13.277880 6.134410 7.332254 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819172 37 H 6.599376 10.693908 7.232791 6.964315 10.051232 38 H 4.576851 12.497797 9.255614 8.835350 11.406560 39 H 2.671842 14.632224 11.594147 11.015856 13.117231 40 H 2.674210 13.300926 11.368311 10.294087 11.072101 41 H 4.594478 10.880485 8.940863 7.885353 8.953258 42 H 10.893356 4.585138 3.830339 4.538537 6.140805 43 H 10.707469 5.131678 2.760711 4.516372 7.241922 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609809 2.212514 0.000000 39 H 8.326939 4.660921 2.451281 0.000000 40 H 6.544382 6.333044 4.960388 4.305216 0.000000 41 H 4.111607 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078034 8.488072 10.397815 8.884587 43 H 3.317051 6.056962 7.692571 9.801929 9.050150 41 42 43 41 H 0.000000 42 H 6.518575 0.000000 43 H 6.679008 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167029 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5962137776 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000021 -0.000012 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2906 2718. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 997. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 0.000000117 0.000000264 2 9 -0.000001452 -0.000001361 0.000000719 3 9 -0.000001198 -0.000000075 -0.000000566 4 8 -0.000000110 -0.000000120 0.000000097 5 1 -0.000000058 -0.000000353 0.000000367 6 7 -0.000001107 0.000000003 -0.000000612 7 7 -0.000001367 0.000000057 -0.000000823 8 7 -0.000000857 0.000000171 -0.000000644 9 7 0.000000457 0.000000176 0.000000073 10 7 0.000002097 0.000000681 0.000000419 11 6 -0.000001437 -0.000000010 -0.000000809 12 6 -0.000000700 0.000000122 -0.000000528 13 6 -0.000000533 0.000000265 -0.000000624 14 6 -0.000000417 -0.000000075 -0.000000180 15 6 -0.000000908 -0.000000378 -0.000000059 16 6 -0.000000966 -0.000000737 0.000000292 17 6 -0.000001381 -0.000001076 0.000000413 18 6 -0.000001737 -0.000001058 0.000000210 19 6 -0.000001641 -0.000000728 -0.000000089 20 6 -0.000001283 -0.000000447 -0.000000240 21 6 -0.000000177 0.000000040 -0.000000123 22 6 0.000000332 0.000000111 0.000000028 23 6 0.000001198 0.000000240 0.000000428 24 6 0.000000950 0.000000263 0.000000215 25 6 0.000001207 0.000000336 0.000000293 26 6 0.000001721 0.000000443 0.000000481 27 6 0.000001959 0.000000532 0.000000489 28 6 0.000001666 0.000000534 0.000000359 29 6 0.000001155 0.000000416 0.000000167 30 6 0.000000920 0.000000367 0.000000154 31 6 0.000001913 0.000000597 0.000000352 32 1 -0.000001847 -0.000000103 -0.000000916 33 1 -0.000000324 0.000000181 -0.000000386 34 1 -0.000000701 -0.000000746 0.000000441 35 1 -0.000002030 -0.000001323 0.000000346 36 1 -0.000000410 0.000000055 -0.000000305 37 1 0.000001566 0.000000282 0.000000565 38 1 0.000001951 0.000000458 0.000000573 39 1 0.000002349 0.000000604 0.000000633 40 1 0.000000940 0.000000417 0.000000053 41 1 0.000000534 0.000000266 -0.000000002 42 1 -0.000000789 0.000000345 -0.000000826 43 1 -0.000000229 0.000000512 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000011 Search for a local minimum. Step number 234 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -5.00D-12 DEPred=-1.79D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.93816294D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R5 1.82630 -0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 0.00000 0.00000 0.00000 0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72154 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 -0.00000 0.00000 -0.00000 -0.00000 2.52815 R15 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 R16 2.04414 0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 -0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 0.00000 0.00000 0.00000 0.00000 2.61293 R29 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 -0.00000 0.00000 -0.00000 -0.00000 2.61201 R32 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R33 2.65231 -0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R38 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R39 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 -0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 -0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 -0.00000 0.00000 -0.00000 -0.00000 2.70170 R44 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R45 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 -0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 -0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 -0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 0.00000 0.00000 0.00000 0.00000 1.92527 A13 2.21669 -0.00000 0.00000 -0.00000 -0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 0.00000 0.00000 1.88443 A20 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A21 1.83733 -0.00000 0.00000 0.00000 0.00000 1.83733 A22 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 0.00000 0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 0.00000 0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07416 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 -0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 -0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A42 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 -0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 -0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 -0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 -0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A66 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08196 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00000 -0.00000 -2.86532 D6 -0.76281 -0.00000 0.00000 -0.00000 -0.00000 -0.76281 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 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D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 0.00000 0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17860 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 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D82 -3.07876 0.00000 0.00000 0.00002 0.00002 -3.07874 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00741 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00000 -0.00000 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.336132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199664 5.353761 7.722902 2 9 0 -0.353511 7.414128 1.484363 3 9 0 2.963314 10.151451 4.811899 4 8 0 2.740260 5.924220 5.048014 5 1 0 1.794815 5.733464 4.986840 6 7 0 5.151502 6.093397 1.618929 7 7 0 4.904633 8.153370 2.518824 8 7 0 4.749087 7.200249 3.462771 9 7 0 1.888309 7.724066 8.746886 10 7 0 -0.113407 9.155265 15.937392 11 6 0 5.144343 7.439316 1.434996 12 6 0 4.894509 5.982179 2.908589 13 6 0 4.423717 7.547759 4.821989 14 6 0 2.926502 7.315734 5.137599 15 6 0 2.019884 8.094275 4.129281 16 6 0 1.196835 7.390927 3.244504 17 6 0 0.432061 8.102563 2.332726 18 6 0 0.409453 9.498753 2.320002 19 6 0 1.253630 10.187274 3.171570 20 6 0 2.052433 9.486102 4.033084 21 6 0 2.575581 7.839579 6.472954 22 6 0 2.212797 7.118832 7.595197 23 6 0 1.762078 5.501672 9.342432 24 6 0 1.641629 6.846401 9.726003 25 6 0 1.267529 7.319211 11.067517 26 6 0 1.062535 6.428582 12.129260 27 6 0 0.707217 6.896656 13.384002 28 6 0 0.552442 8.273064 13.593227 29 6 0 0.757169 9.172975 12.538523 30 6 0 1.111721 8.694495 11.288477 31 6 0 0.185250 8.759834 14.886362 32 1 0 5.327084 7.908250 0.477494 33 1 0 4.806008 5.068095 3.477528 34 1 0 1.175384 6.308212 3.204896 35 1 0 -0.315132 9.996490 1.675656 36 1 0 2.591965 8.917316 6.599776 37 1 0 1.604520 4.619035 9.947617 38 1 0 1.182145 5.359794 11.989209 39 1 0 0.550322 6.202919 14.202514 40 1 0 0.636982 10.238030 12.704098 41 1 0 1.271562 9.382208 10.465751 42 1 0 4.678251 8.595879 4.964104 43 1 0 5.011935 6.930216 5.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048630 0.000000 3 F 5.663472 5.437533 0.000000 4 O 2.787954 4.948824 4.239692 0.000000 5 H 2.791794 4.439288 4.573248 0.966435 0.000000 6 N 6.820476 5.662827 5.608121 4.195394 4.768619 7 N 6.499007 5.409683 3.608217 4.006298 4.649517 8 N 5.296960 5.476893 3.703879 2.859480 3.633451 9 N 2.600736 7.606975 4.746784 4.200824 4.255489 10 N 9.342354 14.559508 11.585991 11.711602 11.630332 11 C 7.249720 5.498134 4.849333 4.596633 5.171544 12 C 5.552901 5.623221 4.973422 3.036657 3.740199 13 C 4.263253 5.829195 2.985312 2.349679 3.198432 14 C 3.325871 4.910631 2.854597 1.406777 1.951159 15 C 4.522924 3.618176 2.363896 2.464174 2.521803 16 C 5.021131 2.345679 3.632860 2.790348 2.478003 17 C 6.303517 1.345655 4.092857 4.176811 3.809731 18 C 7.041103 2.371933 3.627365 5.064781 4.817536 19 C 6.706149 3.622142 2.369595 4.889248 4.839887 20 C 5.541901 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800572 2.873010 2.392943 2.693298 22 C 1.769733 6.634413 4.184112 2.862421 2.982865 23 C 1.684113 8.359572 6.602207 4.424637 4.361878 24 C 2.559647 8.498678 6.067835 4.892953 4.870500 25 C 3.989777 9.719755 7.073191 6.352114 6.306129 26 C 4.675927 10.783799 8.427128 7.294737 7.213431 27 C 6.054418 11.958024 9.442702 8.635253 8.546825 28 C 6.759910 12.173049 9.297977 9.128214 9.058861 29 C 6.313271 11.248182 8.094764 8.402070 8.362707 30 C 5.005742 9.995344 6.891819 7.019255 6.996067 31 C 8.183786 13.480162 10.542725 10.552813 10.476171 32 H 8.294703 5.790259 5.422769 5.614062 6.127056 33 H 4.989773 6.008096 5.569252 2.732524 3.433369 34 H 4.729958 2.553587 4.533170 2.448136 1.972144 35 H 8.027971 2.589722 4.539631 6.106686 5.795620 36 H 3.756892 6.091211 2.203972 3.374698 3.657038 37 H 2.417308 9.125409 7.670042 5.196106 5.087973 38 H 4.385973 10.813432 8.811714 7.136279 7.039046 39 H 6.739939 12.807628 10.468863 9.416920 9.311166 40 H 7.149151 11.611974 8.228373 9.035948 9.010425 41 H 4.961147 9.336998 5.951454 6.592922 6.603453 42 H 4.926022 6.230872 2.320340 3.301608 4.063022 43 H 3.913067 6.722326 3.879939 2.526181 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933344 6.031608 0.000000 10 N 15.559971 14.361145 13.530783 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793903 14.314238 13 C 3.592274 2.429530 1.440174 4.675916 12.112875 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948231 4.634290 12.046083 16 C 4.468274 3.854309 3.564056 5.555657 12.881732 17 C 5.178743 4.476730 4.552788 6.588275 13.656231 18 C 5.880050 4.696406 5.041971 6.829449 13.631753 19 C 5.862075 4.229972 4.607096 6.128161 12.880219 20 C 5.190647 3.493451 3.580827 5.035041 12.104250 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849364 1.340891 8.896657 23 C 8.455225 7.966729 6.810124 2.304266 7.769150 24 C 8.866278 8.018652 7.000684 1.337840 6.855097 25 C 10.289008 9.327620 8.364661 2.436105 5.384585 26 C 11.282689 10.492716 9.449559 3.714921 4.829027 27 C 12.602136 11.715362 10.717262 4.856175 3.506357 28 C 13.011000 11.899508 11.017663 5.056972 2.591668 29 C 12.166820 10.891988 10.109220 4.213707 3.508636 30 C 10.797486 9.570047 8.758131 2.829224 4.829665 31 C 14.415212 13.251277 12.399973 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582802 14.005492 34 H 4.286135 4.216942 3.692368 5.764248 13.110421 35 H 6.717250 5.599462 6.054673 7.747346 14.287949 36 H 6.271730 4.752495 4.176397 2.555202 9.724543 37 H 9.171797 8.863928 7.655337 3.341183 7.707533 38 H 11.128193 10.552211 9.423931 4.074445 5.627806 39 H 13.398861 12.620337 11.574384 5.819620 3.488078 40 H 12.666485 11.238258 10.561232 4.852356 3.491369 41 H 10.204728 8.823995 8.117626 2.466639 5.648761 42 H 4.204352 2.495286 2.051049 4.780510 11.986908 43 H 3.977836 3.228980 2.076943 4.571159 11.834261 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177366 3.770213 2.560652 1.563581 0.000000 16 C 4.342751 3.971172 3.595250 2.565387 1.398191 17 C 4.842666 4.974041 4.736829 3.835185 2.397678 18 C 5.238674 5.729612 5.116702 4.363480 2.799918 19 C 5.069971 5.568481 4.443014 3.861283 2.425902 20 C 4.527615 4.649662 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495285 1.476731 2.422080 22 C 6.829696 5.517957 3.572509 2.566697 3.605728 23 C 8.815993 7.171984 5.630736 4.725180 5.827949 24 C 9.020053 7.602976 5.681660 4.787967 5.746613 25 C 10.384103 9.028331 7.001455 6.157608 7.021815 26 C 11.491303 9.995203 8.120733 7.290044 8.227436 27 C 12.757795 11.318302 9.356515 8.550089 9.423760 28 C 13.023183 11.758537 9.614960 8.834608 9.578707 29 C 12.064045 10.956021 8.696539 7.932782 8.571662 30 C 10.720476 9.585858 7.355255 6.559551 7.241485 31 C 14.397070 13.166607 10.987508 10.229285 10.932687 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164737 34 H 4.490499 3.745128 3.834466 2.795863 2.181212 35 H 6.033484 6.691426 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666087 37 H 9.641009 7.888606 6.541968 5.670634 6.789908 38 H 11.463631 9.829887 8.164803 7.335737 8.364069 39 H 13.625096 12.102622 10.237482 9.437017 10.354075 40 H 12.455592 11.497426 9.149019 8.428145 8.946261 41 H 10.016377 9.044150 6.719623 5.949651 6.509194 42 H 3.742924 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492946 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539085 4.669617 4.969102 4.261263 2.989596 22 C 4.476019 5.642016 6.061663 5.468437 4.279992 23 C 6.408861 7.594047 8.192726 7.764851 6.644483 24 C 6.519523 7.596153 7.962542 7.366991 6.288570 25 C 7.823661 8.809553 9.055701 8.400712 7.402347 26 C 8.937731 9.958503 10.299224 9.716197 8.710706 27 C 10.163339 11.120280 11.369770 10.743393 9.795637 28 C 10.406223 11.262435 11.340563 10.619171 9.752834 29 C 9.473531 10.266926 10.229624 9.434780 8.609196 30 C 8.149358 9.000988 9.031808 8.254253 7.358825 31 C 11.765630 12.573253 12.590062 11.849699 11.036643 32 H 4.998292 5.238405 5.487042 5.389343 5.084798 33 H 4.298369 5.445179 6.348251 6.238509 5.235418 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941333 4.851466 4.839204 3.893138 2.683751 37 H 7.265075 8.455542 9.133473 8.777426 7.672722 38 H 8.977504 10.066433 10.546165 10.052881 9.004651 39 H 11.041165 12.021419 12.331929 11.749530 10.791337 40 H 9.894612 10.590919 10.412864 9.552587 8.817901 41 H 7.491140 8.275768 8.192071 7.338496 6.480722 42 H 4.065611 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403542 0.000000 25 C 4.805393 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728348 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216617 4.263463 2.792919 29 C 6.471143 5.547507 4.970242 3.755727 2.420902 30 C 5.105196 4.163580 3.795283 2.477414 1.401609 31 C 8.794656 7.743702 6.620964 5.693116 4.222593 32 H 6.597047 7.809203 9.853325 10.012244 11.356740 33 H 4.650646 5.280669 6.621978 7.226279 8.671580 34 H 3.871154 4.583456 6.218043 6.559868 7.927889 35 H 6.001879 7.050696 9.126754 8.863412 9.893417 36 H 1.085297 2.090257 4.458419 3.868478 4.926336 37 H 4.836129 3.486096 1.081721 2.238671 2.942565 38 H 6.206453 4.843945 2.713279 2.746493 2.167053 39 H 8.156374 6.874545 5.057717 4.652330 3.404218 40 H 6.952545 6.189786 5.916056 4.624014 3.405215 41 H 4.474661 3.774768 4.069522 2.667301 2.148976 42 H 2.696264 3.896509 6.103109 5.912481 7.107360 43 H 2.774749 3.498380 5.227460 5.401927 6.716458 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495577 13.745706 13.962548 12.959632 11.630340 33 H 9.524547 10.875751 11.432061 10.739868 9.370670 34 H 8.925889 10.206843 10.590851 9.772326 8.428682 35 H 11.131297 12.154816 12.072754 10.946684 9.804969 36 H 6.253651 7.325371 7.313212 6.220977 4.921858 37 H 2.885789 4.219177 5.267757 5.307463 4.318580 38 H 1.084541 2.129072 3.384751 3.875913 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313245 9.463148 9.570177 8.548670 7.261374 43 H 7.728326 8.978117 9.333050 8.520566 7.195148 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850752 4.163917 0.000000 34 H 11.976955 5.218760 3.846251 0.000000 35 H 13.277893 6.134406 7.332251 4.261879 0.000000 36 H 8.630445 6.780961 5.428345 4.509915 5.819174 37 H 6.599374 10.693907 7.232788 6.964320 10.051240 38 H 4.576851 12.497789 9.255603 8.835366 11.406584 39 H 2.671842 14.632218 11.594137 11.015870 13.117255 40 H 2.674210 13.300931 11.368315 10.294084 11.072100 41 H 4.594478 10.880491 8.940869 7.885347 8.953251 42 H 10.893354 4.585137 3.830339 4.538536 6.140804 43 H 10.707465 5.131678 2.760711 4.516371 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609806 2.212515 0.000000 39 H 8.326938 4.660920 2.451282 0.000000 40 H 6.544386 6.333041 4.960388 4.305216 0.000000 41 H 4.111611 4.802826 4.302178 4.958979 2.478976 42 H 2.670457 7.078031 8.488057 10.397803 8.884595 43 H 3.317052 6.056957 7.692551 9.801913 9.050159 41 42 43 41 H 0.000000 42 H 6.518586 0.000000 43 H 6.679020 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167031 0.0585116 0.0554094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961464418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= -0.000019 0.000011 -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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2879. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3344 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2879. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3291 3190. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 0.000000127 0.000000326 2 9 -0.000001450 -0.000001368 0.000000707 3 9 -0.000001207 -0.000000100 -0.000000570 4 8 -0.000000097 -0.000000104 0.000000047 5 1 -0.000000086 -0.000000356 0.000000347 6 7 -0.000001068 0.000000008 -0.000000628 7 7 -0.000001330 0.000000073 -0.000000828 8 7 -0.000000845 0.000000156 -0.000000682 9 7 0.000000485 0.000000192 0.000000046 10 7 0.000002098 0.000000677 0.000000405 11 6 -0.000001495 -0.000000019 -0.000000792 12 6 -0.000000715 0.000000130 -0.000000514 13 6 -0.000000589 0.000000269 -0.000000610 14 6 -0.000000425 -0.000000037 -0.000000175 15 6 -0.000000874 -0.000000454 -0.000000007 16 6 -0.000000947 -0.000000737 0.000000299 17 6 -0.000001381 -0.000001032 0.000000409 18 6 -0.000001729 -0.000001062 0.000000225 19 6 -0.000001684 -0.000000740 -0.000000117 20 6 -0.000001242 -0.000000412 -0.000000227 21 6 -0.000000184 0.000000045 -0.000000168 22 6 0.000000278 0.000000096 0.000000071 23 6 0.000001167 0.000000230 0.000000369 24 6 0.000000964 0.000000254 0.000000269 25 6 0.000001211 0.000000363 0.000000274 26 6 0.000001720 0.000000446 0.000000450 27 6 0.000001943 0.000000540 0.000000503 28 6 0.000001672 0.000000510 0.000000344 29 6 0.000001160 0.000000429 0.000000180 30 6 0.000000942 0.000000324 0.000000124 31 6 0.000001903 0.000000614 0.000000399 32 1 -0.000001846 -0.000000107 -0.000000914 33 1 -0.000000325 0.000000175 -0.000000378 34 1 -0.000000708 -0.000000753 0.000000452 35 1 -0.000002032 -0.000001329 0.000000356 36 1 -0.000000412 0.000000069 -0.000000294 37 1 0.000001563 0.000000277 0.000000558 38 1 0.000001939 0.000000453 0.000000577 39 1 0.000002344 0.000000604 0.000000633 40 1 0.000000944 0.000000422 0.000000057 41 1 0.000000540 0.000000271 -0.000000000 42 1 -0.000000777 0.000000354 -0.000000832 43 1 -0.000000221 0.000000504 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000009 Search for a local minimum. Step number 235 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -1.46D-11 DEPred=-1.34D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.09599371D-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= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00000 -0.00000 -0.00000 3.34431 R2 3.18251 -0.00000 0.00000 -0.00000 -0.00000 3.18251 R3 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R4 2.59034 -0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 -0.00000 -0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 0.00000 0.00000 0.00000 0.00000 2.49389 R9 2.55195 -0.00000 0.00000 -0.00000 -0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 -0.00000 0.00000 -0.00000 -0.00000 2.54374 R12 2.72153 0.00000 0.00000 0.00000 0.00000 2.72153 R13 2.53392 -0.00000 0.00000 -0.00000 -0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 0.00000 0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 -0.00000 0.00000 -0.00000 -0.00000 2.95474 R22 2.79062 0.00000 0.00000 -0.00000 -0.00000 2.79062 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63716 0.00000 0.00000 0.00000 0.00000 2.63716 R25 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R26 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R30 2.58550 0.00000 0.00000 0.00000 0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 -0.00000 0.00000 -0.00000 -0.00000 2.77935 R36 2.64733 0.00000 0.00000 -0.00000 -0.00000 2.64733 R37 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R40 2.64712 -0.00000 0.00000 -0.00000 -0.00000 2.64712 R41 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R42 2.64842 0.00000 0.00000 -0.00000 -0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R46 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 1.55452 0.00000 0.00000 0.00000 0.00000 1.55452 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78727 -0.00000 0.00000 -0.00000 -0.00000 1.78727 A4 1.78552 -0.00000 0.00000 -0.00000 -0.00000 1.78552 A5 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A6 2.11229 0.00000 0.00000 0.00000 0.00000 2.11229 A7 2.25404 -0.00000 0.00000 -0.00000 -0.00000 2.25404 A8 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A9 2.01063 0.00000 0.00000 0.00000 0.00000 2.01063 A10 2.15133 -0.00000 0.00000 -0.00000 -0.00000 2.15133 A11 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 0.00000 0.00000 2.14122 A15 1.95504 0.00000 0.00000 -0.00000 -0.00000 1.95504 A16 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A17 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A18 1.92213 0.00000 0.00000 0.00000 0.00000 1.92213 A19 1.88443 0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A24 1.93349 0.00000 0.00000 0.00000 0.00000 1.93349 A25 1.94027 -0.00000 0.00000 0.00000 0.00000 1.94027 A26 1.84286 -0.00000 0.00000 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2.09427 A64 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A70 2.10581 0.00000 0.00000 0.00000 0.00000 2.10581 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A73 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A74 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D1 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D2 3.08196 0.00000 0.00000 0.00000 0.00000 3.08196 D3 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D5 -2.86532 0.00000 0.00000 0.00000 0.00000 -2.86532 D6 -0.76281 0.00000 0.00000 0.00000 0.00000 -0.76281 D7 1.30571 0.00000 0.00000 0.00000 0.00000 1.30571 D8 0.00235 0.00000 0.00000 0.00000 0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D11 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10722 0.00000 0.00000 0.00000 0.00000 -3.10722 D14 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D15 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D16 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D17 -3.13610 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D18 3.10502 0.00000 0.00000 -0.00000 -0.00000 3.10502 D19 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D20 1.78205 -0.00000 0.00000 -0.00000 -0.00000 1.78205 D21 -0.33330 -0.00000 0.00000 -0.00000 -0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 -0.00000 -0.00000 -2.41230 D23 -1.31222 -0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 -0.00000 0.00000 -0.00000 -0.00000 2.85562 D25 0.77662 -0.00000 0.00000 -0.00000 -0.00000 0.77662 D26 0.00920 -0.00000 0.00000 -0.00000 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1.02084 D45 0.09630 0.00000 0.00000 -0.00000 -0.00000 0.09629 D46 -3.03499 0.00000 0.00000 -0.00000 -0.00000 -3.03499 D47 -1.95541 -0.00000 0.00000 -0.00000 -0.00000 -1.95541 D48 1.19650 -0.00000 0.00000 -0.00000 -0.00000 1.19649 D49 2.22988 -0.00000 0.00000 -0.00000 -0.00000 2.22988 D50 -0.90140 -0.00000 0.00000 -0.00000 -0.00000 -0.90140 D51 -3.10823 -0.00000 0.00000 -0.00000 -0.00000 -3.10824 D52 -0.02928 -0.00000 0.00000 -0.00000 -0.00000 -0.02928 D53 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D54 3.05658 0.00000 0.00000 0.00000 0.00000 3.05658 D55 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D56 -3.12451 0.00000 0.00000 0.00000 0.00000 -3.12451 D57 -3.02805 -0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 0.00000 0.00000 0.00000 0.00000 0.07395 D59 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 -0.00000 -0.00000 -0.05836 D61 0.05734 -0.00000 0.00000 -0.00000 -0.00000 0.05734 D62 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D63 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D64 0.09157 0.00000 0.00000 0.00000 0.00000 0.09157 D65 0.08996 0.00000 0.00000 0.00000 0.00000 0.08996 D66 -2.99365 0.00000 0.00000 0.00000 0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D69 3.05816 0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 -0.00000 0.00000 -0.00000 -0.00000 -0.04293 D71 0.08440 -0.00000 0.00000 0.00000 0.00000 0.08441 D72 -3.11567 0.00000 0.00000 0.00000 0.00000 -3.11567 D73 -3.06734 -0.00000 0.00000 0.00000 0.00000 -3.06734 D74 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D76 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D77 -3.13038 0.00000 0.00000 -0.00000 -0.00000 -3.13038 D78 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D79 -3.08995 -0.00000 0.00000 -0.00001 -0.00001 -3.08997 D80 0.05224 -0.00000 0.00000 -0.00001 -0.00001 0.05222 D81 0.06226 -0.00000 0.00000 -0.00001 -0.00001 0.06224 D82 -3.07874 -0.00000 0.00000 -0.00001 -0.00001 -3.07875 D83 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D84 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00741 D85 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D86 -3.13478 -0.00000 0.00000 -0.00000 -0.00000 -3.13478 D87 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D88 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D89 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D90 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D91 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D92 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D93 3.13636 0.00000 0.00000 0.00000 0.00000 3.13636 D94 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00380 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D97 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 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 0.000009 0.000004 NO Predicted change in Energy=-6.608441D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171573 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129256 27 6 0 0.707199 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908253 0.477491 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182116 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271589 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054418 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422768 5.614061 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196106 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951451 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666482 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463638 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102628 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958493 10.299213 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262429 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358824 31 C 11.765626 12.573246 12.590054 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265071 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066419 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749520 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131284 12.154802 12.072745 10.946681 9.804968 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218761 3.846254 0.000000 35 H 13.277883 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497794 9.255611 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117238 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953256 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5961930643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27161.chk" B after Tr= 0.000013 -0.000007 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2318. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2937 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2318. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3204 1143. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1753.09987799 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 0.000000096 0.000000185 2 9 -0.000001433 -0.000001337 0.000000748 3 9 -0.000001191 -0.000000095 -0.000000571 4 8 -0.000000059 -0.000000097 0.000000090 5 1 -0.000000111 -0.000000362 0.000000367 6 7 -0.000001101 0.000000016 -0.000000617 7 7 -0.000001358 0.000000059 -0.000000831 8 7 -0.000000853 0.000000181 -0.000000652 9 7 0.000000453 0.000000317 0.000000091 10 7 0.000002104 0.000000671 0.000000392 11 6 -0.000001447 -0.000000017 -0.000000798 12 6 -0.000000701 0.000000119 -0.000000538 13 6 -0.000000574 0.000000255 -0.000000645 14 6 -0.000000364 -0.000000071 -0.000000313 15 6 -0.000000955 -0.000000315 -0.000000085 16 6 -0.000000977 -0.000000769 0.000000294 17 6 -0.000001347 -0.000000938 0.000000404 18 6 -0.000001583 -0.000000773 0.000000369 19 6 -0.000001714 -0.000001441 -0.000000154 20 6 -0.000001400 -0.000000151 -0.000000345 21 6 -0.000000131 0.000000074 -0.000000245 22 6 0.000000291 0.000000006 0.000000112 23 6 0.000001171 0.000000226 0.000000502 24 6 0.000000939 0.000000172 0.000000304 25 6 0.000001204 0.000000368 0.000000296 26 6 0.000001727 0.000000446 0.000000460 27 6 0.000001968 0.000000452 0.000000486 28 6 0.000001680 0.000000500 0.000000317 29 6 0.000001164 0.000000475 0.000000101 30 6 0.000000932 0.000000331 0.000000116 31 6 0.000001865 0.000000663 0.000000522 32 1 -0.000001846 -0.000000107 -0.000000909 33 1 -0.000000326 0.000000172 -0.000000379 34 1 -0.000000701 -0.000000752 0.000000446 35 1 -0.000002004 -0.000001372 0.000000379 36 1 -0.000000415 0.000000134 -0.000000287 37 1 0.000001557 0.000000249 0.000000583 38 1 0.000001965 0.000000446 0.000000578 39 1 0.000002360 0.000000603 0.000000655 40 1 0.000000921 0.000000439 0.000000065 41 1 0.000000520 0.000000273 -0.000000007 42 1 -0.000000788 0.000000361 -0.000000817 43 1 -0.000000216 0.000000493 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000056 Search for a local minimum. Step number 236 out of a maximum of 236 All quantities 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 Trust test= 0.00D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00129 0.00293 0.00385 0.00450 0.00644 Eigenvalues --- 0.01154 0.01509 0.01546 0.01712 0.01800 Eigenvalues --- 0.01828 0.01842 0.01956 0.02074 0.02076 Eigenvalues --- 0.02087 0.02125 0.02138 0.02145 0.02181 Eigenvalues --- 0.02184 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02407 0.02466 0.02471 0.02515 0.02562 Eigenvalues --- 0.02654 0.04283 0.04405 0.04963 0.05506 Eigenvalues --- 0.05644 0.06360 0.06731 0.07105 0.07504 Eigenvalues --- 0.07607 0.08517 0.09390 0.11723 0.12693 Eigenvalues --- 0.15056 0.15689 0.15827 0.15942 0.15985 Eigenvalues --- 0.16002 0.16010 0.16015 0.16059 0.16138 Eigenvalues --- 0.16209 0.16497 0.18906 0.21138 0.22051 Eigenvalues --- 0.22699 0.23007 0.23215 0.23667 0.23811 Eigenvalues --- 0.23837 0.24317 0.24730 0.24865 0.24982 Eigenvalues --- 0.25126 0.25404 0.25872 0.26001 0.26455 Eigenvalues --- 0.27764 0.28863 0.32226 0.33850 0.34375 Eigenvalues --- 0.34485 0.34841 0.35020 0.35245 0.35348 Eigenvalues --- 0.35369 0.35406 0.35451 0.35587 0.35851 Eigenvalues --- 0.35884 0.36141 0.36468 0.36840 0.40264 Eigenvalues --- 0.40566 0.41093 0.41440 0.42121 0.42501 Eigenvalues --- 0.43316 0.44470 0.44936 0.45774 0.46271 Eigenvalues --- 0.46668 0.46672 0.46955 0.47607 0.48926 Eigenvalues --- 0.49681 0.50892 0.51738 0.52434 0.53004 Eigenvalues --- 0.54259 0.54287 0.54791 0.55845 0.57217 Eigenvalues --- 0.60263 0.66942 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.98034044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28679246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 0.00000 0.00000 0.00000 0.00000 3.34431 R2 3.18251 0.00000 0.00000 0.00000 0.00000 3.18251 R3 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R4 2.59034 0.00000 0.00000 -0.00000 -0.00000 2.59034 R5 1.82630 0.00000 0.00000 0.00000 0.00000 1.82630 R6 2.65842 -0.00000 0.00000 0.00000 0.00000 2.65842 R7 2.56709 -0.00000 0.00000 0.00000 0.00000 2.56709 R8 2.49389 -0.00000 0.00000 -0.00000 -0.00000 2.49389 R9 2.55195 -0.00000 0.00000 0.00000 0.00000 2.55195 R10 2.49417 -0.00000 0.00000 -0.00000 -0.00000 2.49417 R11 2.54374 0.00000 0.00000 0.00000 0.00000 2.54374 R12 2.72153 -0.00000 0.00000 -0.00000 -0.00000 2.72153 R13 2.53392 0.00000 0.00000 0.00000 0.00000 2.53392 R14 2.52815 0.00000 0.00000 0.00000 0.00000 2.52815 R15 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 R16 2.04414 -0.00000 0.00000 -0.00000 -0.00000 2.04414 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R21 2.95474 0.00000 0.00000 0.00000 0.00000 2.95474 R22 2.79062 0.00000 0.00000 0.00000 0.00000 2.79062 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63716 -0.00000 0.00000 -0.00000 -0.00000 2.63716 R25 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R26 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R27 2.63887 -0.00000 0.00000 -0.00000 -0.00000 2.63887 R28 2.61293 -0.00000 0.00000 -0.00000 -0.00000 2.61293 R29 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R30 2.58550 -0.00000 0.00000 -0.00000 -0.00000 2.58550 R31 2.61201 0.00000 0.00000 0.00000 0.00000 2.61201 R32 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R33 2.65231 0.00000 0.00000 -0.00000 -0.00000 2.65231 R34 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R35 2.77935 0.00000 0.00000 0.00000 0.00000 2.77935 R36 2.64733 0.00000 0.00000 0.00000 0.00000 2.64733 R37 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R38 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R39 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R40 2.64712 0.00000 0.00000 0.00000 0.00000 2.64712 R41 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R42 2.64842 0.00000 0.00000 0.00000 0.00000 2.64842 R43 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R44 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A1 1.55452 0.00000 0.00000 -0.00000 -0.00000 1.55452 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78727 0.00000 0.00000 0.00000 0.00000 1.78727 A4 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A5 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A6 2.11229 0.00000 0.00000 -0.00000 -0.00000 2.11229 A7 2.25404 -0.00000 0.00000 0.00000 0.00000 2.25404 A8 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A9 2.01063 0.00000 0.00000 -0.00000 -0.00000 2.01063 A10 2.15133 -0.00000 0.00000 0.00000 0.00000 2.15133 A11 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A12 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92527 A13 2.21669 -0.00000 0.00000 0.00000 0.00000 2.21669 A14 2.14122 0.00000 0.00000 -0.00000 -0.00000 2.14122 A15 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A16 1.87853 0.00000 0.00000 0.00000 0.00000 1.87853 A17 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A18 1.92213 -0.00000 0.00000 -0.00000 -0.00000 1.92213 A19 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A20 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A21 1.83733 -0.00000 0.00000 -0.00000 -0.00000 1.83733 A22 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A23 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A24 1.93349 -0.00000 0.00000 -0.00000 -0.00000 1.93349 A25 1.94027 0.00000 0.00000 -0.00000 -0.00000 1.94027 A26 1.84286 -0.00000 0.00000 0.00000 0.00000 1.84286 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12649 -0.00000 0.00000 -0.00000 -0.00000 2.12649 A29 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A30 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A31 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A32 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A33 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12711 -0.00000 0.00000 -0.00000 -0.00000 2.12711 A36 2.07416 -0.00000 0.00000 -0.00000 -0.00000 2.07415 A37 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A38 2.14429 0.00000 0.00000 0.00000 0.00000 2.14429 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08181 A40 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 A41 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A42 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A43 2.22886 0.00000 0.00000 -0.00000 -0.00000 2.22886 A44 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 A45 2.01186 -0.00000 0.00000 0.00000 0.00000 2.01186 A46 1.96752 -0.00000 0.00000 0.00000 0.00000 1.96752 A47 2.19027 -0.00000 0.00000 -0.00000 -0.00000 2.19027 A48 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A51 2.23492 0.00000 0.00000 -0.00000 -0.00000 2.23492 A52 1.99622 0.00000 0.00000 0.00000 0.00000 1.99622 A53 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A54 2.18842 0.00000 0.00000 -0.00000 -0.00000 2.18842 A55 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A56 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A58 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10494 A59 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A60 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 A61 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A64 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A65 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A66 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A69 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A70 2.10581 0.00000 0.00000 -0.00000 -0.00000 2.10581 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A73 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D2 3.08196 -0.00000 0.00000 -0.00000 -0.00000 3.08195 D3 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D4 3.13609 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.86532 -0.00000 0.00000 -0.00001 -0.00001 -2.86533 D6 -0.76281 -0.00000 0.00000 -0.00001 -0.00001 -0.76282 D7 1.30571 -0.00000 0.00000 -0.00000 -0.00000 1.30571 D8 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00235 D9 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D10 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D11 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10722 -0.00000 0.00000 -0.00000 -0.00000 -3.10722 D14 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D15 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D16 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D17 -3.13610 0.00000 0.00000 0.00000 0.00000 -3.13610 D18 3.10502 0.00000 0.00000 0.00000 0.00000 3.10502 D19 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D20 1.78205 0.00000 0.00000 0.00000 0.00000 1.78205 D21 -0.33330 0.00000 0.00000 0.00000 0.00000 -0.33330 D22 -2.41230 -0.00000 0.00000 0.00000 0.00000 -2.41230 D23 -1.31222 0.00000 0.00000 -0.00000 -0.00000 -1.31222 D24 2.85562 0.00000 0.00000 0.00000 0.00000 2.85562 D25 0.77662 -0.00000 0.00000 0.00000 0.00000 0.77662 D26 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D27 -3.08078 0.00000 0.00000 0.00000 0.00000 -3.08077 D28 -0.00875 -0.00000 0.00000 -0.00000 -0.00000 -0.00875 D29 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D30 1.14721 0.00000 0.00000 0.00000 0.00000 1.14721 D31 -0.96931 -0.00000 0.00000 0.00000 0.00000 -0.96931 D32 -3.01267 -0.00000 0.00000 -0.00000 -0.00000 -3.01267 D33 -3.04597 0.00000 0.00000 0.00000 0.00000 -3.04597 D34 1.12069 -0.00000 0.00000 0.00000 0.00000 1.12069 D35 -0.92267 -0.00000 0.00000 -0.00000 -0.00000 -0.92267 D36 -0.95617 0.00000 0.00000 0.00000 0.00000 -0.95617 D37 -3.07269 -0.00000 0.00000 0.00000 0.00000 -3.07269 D38 1.16713 -0.00000 0.00000 -0.00000 -0.00000 1.16713 D39 -0.04341 -0.00000 0.00000 -0.00000 -0.00000 -0.04341 D40 -3.12715 0.00000 0.00000 -0.00000 -0.00000 -3.12715 D41 2.00224 -0.00000 0.00000 -0.00000 -0.00000 2.00224 D42 -1.08150 0.00000 0.00000 -0.00000 -0.00000 -1.08150 D43 -2.17860 0.00000 0.00000 -0.00000 -0.00000 -2.17861 D44 1.02084 0.00000 0.00000 -0.00000 -0.00000 1.02084 D45 0.09629 0.00000 0.00000 0.00001 0.00001 0.09630 D46 -3.03499 0.00000 0.00000 0.00000 0.00000 -3.03499 D47 -1.95541 0.00000 0.00000 0.00001 0.00001 -1.95540 D48 1.19649 0.00000 0.00000 0.00001 0.00001 1.19650 D49 2.22988 0.00000 0.00000 0.00001 0.00001 2.22989 D50 -0.90140 0.00000 0.00000 0.00001 0.00001 -0.90140 D51 -3.10824 0.00000 0.00000 0.00000 0.00000 -3.10823 D52 -0.02928 0.00000 0.00000 0.00000 0.00000 -0.02927 D53 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D54 3.05658 -0.00000 0.00000 -0.00000 -0.00000 3.05658 D55 0.05667 0.00000 0.00000 -0.00000 -0.00000 0.05667 D56 -3.12451 -0.00000 0.00000 -0.00000 -0.00000 -3.12451 D57 -3.02805 0.00000 0.00000 0.00000 0.00000 -3.02805 D58 0.07395 -0.00000 0.00000 -0.00000 -0.00000 0.07395 D59 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D60 -0.05836 -0.00000 0.00000 0.00000 0.00000 -0.05836 D61 0.05734 0.00000 0.00000 0.00000 0.00000 0.05734 D62 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D63 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D64 0.09157 -0.00000 0.00000 -0.00000 -0.00000 0.09157 D65 0.08996 0.00000 0.00000 -0.00000 -0.00000 0.08996 D66 -2.99365 0.00000 0.00000 -0.00000 -0.00000 -2.99365 D67 -0.03868 -0.00000 0.00000 -0.00000 -0.00000 -0.03868 D68 3.04209 -0.00000 0.00000 0.00000 0.00000 3.04209 D69 3.05816 -0.00000 0.00000 -0.00000 -0.00000 3.05816 D70 -0.04293 0.00000 0.00000 0.00000 0.00000 -0.04293 D71 0.08441 0.00000 0.00000 -0.00000 -0.00000 0.08440 D72 -3.11567 0.00000 0.00000 -0.00001 -0.00001 -3.11567 D73 -3.06734 0.00000 0.00000 -0.00000 -0.00000 -3.06734 D74 0.01577 0.00000 0.00000 -0.00000 -0.00000 0.01577 D75 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D77 -3.13038 0.00000 0.00000 0.00001 0.00001 -3.13037 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -3.08997 0.00000 0.00000 0.00006 0.00006 -3.08991 D80 0.05222 0.00000 0.00000 0.00006 0.00006 0.05228 D81 0.06224 0.00000 0.00000 0.00006 0.00006 0.06230 D82 -3.07875 0.00000 0.00000 0.00006 0.00006 -3.07869 D83 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D84 0.00741 0.00000 0.00000 0.00000 0.00000 0.00742 D85 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D86 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D87 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D88 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D89 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D90 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D91 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D92 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D93 3.13636 -0.00000 0.00000 -0.00001 -0.00001 3.13636 D94 -0.00380 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D97 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.263334D-11 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7697 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6841 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3457 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3707 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9664 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4068 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3197 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3461 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4402 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3409 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3378 -DE/DX = 0.0 ! ! R15 R(10,31) 1.162 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0817 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5476 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0879 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5636 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4767 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3955 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3866 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0837 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3964 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3827 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0899 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3682 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3822 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0853 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4035 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0817 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4708 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4016 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4015 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4297 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3847 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0675 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1949 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4031 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3027 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7822 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0256 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1469 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1546 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2007 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2624 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5356 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3101 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0069 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6829 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.0157 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.632 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3977 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1299 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9697 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6836 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2712 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0051 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1485 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7806 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.1691 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.5883 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9289 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.8387 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1523 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8557 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5059 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5438 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.293 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7564 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8744 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.8403 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2124 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8588 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.2788 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.4155 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.8003 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.7456 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7041 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0227 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2708 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7309 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4932 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7024 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6695 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2778 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0515 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3751 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2353 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3872 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6101 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1765 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2135 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.604 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.831 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5645 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7055 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3014 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9931 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1583 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8693 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9725 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6645 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.967 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3685 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6542 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1041 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2417 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9904 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9866 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3264 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.583 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0448 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6846 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1712 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.7062 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.8114 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1347 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7105 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2983 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7644 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2648 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0304 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0795 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5044 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3739 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6856 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.9048 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1546 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1039 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0964 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2145 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.1848 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.6149 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.4969 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5273 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5152 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5013 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9566 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.7304 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.5374 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.6135 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.5213 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.211 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.8652 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.7844 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0521 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.8717 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4874 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.1725 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.7197 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9654 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8249 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.4899 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.5176 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8919 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.0361 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.5544 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.7632 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.6464 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.0887 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.6773 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2825 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.1289 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.2471 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0211 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.4947 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.2371 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8401 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.344 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2851 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.899 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0752 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2466 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.1544 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.5238 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2161 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.2989 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.2199 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4598 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.8359 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.5149 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7458 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9034 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2478 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6707 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3571 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0657 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.0387 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.9954 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.5698 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.3961 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8349 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.425 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1309 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6091 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8508 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0812 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1159 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9521 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0459 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.964 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6999 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2182 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0556 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9696 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8628 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.112 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0704 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9693 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9548 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0055 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0161 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9473 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9441 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199670 5.353761 7.722903 2 9 0 -0.353516 7.414122 1.484369 3 9 0 2.963312 10.151451 4.811898 4 8 0 2.740266 5.924220 5.048014 5 1 0 1.794821 5.733462 4.986840 6 7 0 5.151503 6.093400 1.618927 7 7 0 4.904630 8.153373 2.518822 8 7 0 4.749088 7.200252 3.462769 9 7 0 1.888312 7.724065 8.746886 10 7 0 -0.113412 9.155267 15.937389 11 6 0 5.144341 7.439319 1.434993 12 6 0 4.894512 5.982182 2.908587 13 6 0 4.423719 7.547762 4.821987 14 6 0 2.926505 7.315734 5.137599 15 6 0 2.019884 8.094273 4.129283 16 6 0 1.196834 7.390924 3.244507 17 6 0 0.432058 8.102559 2.332731 18 6 0 0.409446 9.498748 2.320007 19 6 0 1.253624 10.187271 3.171573 20 6 0 2.052430 9.486100 4.033085 21 6 0 2.575584 7.839579 6.472954 22 6 0 2.212801 7.118832 7.595197 23 6 0 1.762082 5.501672 9.342432 24 6 0 1.641631 6.846401 9.726003 25 6 0 1.267529 7.319210 11.067517 26 6 0 1.062518 6.428582 12.129256 27 6 0 0.707199 6.896656 13.383997 28 6 0 0.552439 8.273065 13.593225 29 6 0 0.757183 9.172977 12.538525 30 6 0 1.111737 8.694496 11.288479 31 6 0 0.185246 8.759835 14.886359 32 1 0 5.327079 7.908253 0.477491 33 1 0 4.806014 5.068098 3.477527 34 1 0 1.175385 6.308209 3.204900 35 1 0 -0.315142 9.996484 1.675663 36 1 0 2.591966 8.917316 6.599776 37 1 0 1.604526 4.619035 9.947617 38 1 0 1.182116 5.359792 11.989202 39 1 0 0.550291 6.202918 14.202506 40 1 0 0.637008 10.238032 12.704102 41 1 0 1.271589 9.382210 10.465756 42 1 0 4.678252 8.595883 4.964101 43 1 0 5.011940 6.930220 5.505240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048627 0.000000 3 F 5.663473 5.437533 0.000000 4 O 2.787955 4.948824 4.239691 0.000000 5 H 2.791794 4.439287 4.573248 0.966435 0.000000 6 N 6.820477 5.662830 5.608121 4.195394 4.768617 7 N 6.499007 5.409684 3.608217 4.006297 4.649516 8 N 5.296961 5.476894 3.703879 2.859480 3.633450 9 N 2.600736 7.606971 4.746784 4.200824 4.255489 10 N 9.342354 14.559499 11.585990 11.711602 11.630332 11 C 7.249721 5.498136 4.849333 4.596632 5.171542 12 C 5.552902 5.623224 4.973422 3.036657 3.740198 13 C 4.263255 5.829196 2.985311 2.349679 3.198431 14 C 3.325872 4.910631 2.854597 1.406777 1.951159 15 C 4.522923 3.618176 2.363896 2.464173 2.521802 16 C 5.021129 2.345679 3.632859 2.790348 2.478002 17 C 6.303514 1.345655 4.092857 4.176811 3.809729 18 C 7.041101 2.371933 3.627365 5.064780 4.817535 19 C 6.706148 3.622142 2.369595 4.889248 4.839886 20 C 5.541900 4.071563 1.370747 3.766987 3.880503 21 C 2.807663 5.800571 2.873011 2.392943 2.693298 22 C 1.769733 6.634410 4.184112 2.862422 2.982865 23 C 1.684113 8.359567 6.602207 4.424637 4.361878 24 C 2.559647 8.498673 6.067835 4.892954 4.870500 25 C 3.989777 9.719748 7.073191 6.352115 6.306129 26 C 4.675928 10.783786 8.427128 7.294738 7.213429 27 C 6.054418 11.958011 9.442702 8.635253 8.546823 28 C 6.759911 12.173041 9.297976 9.128214 9.058861 29 C 6.313271 11.248181 8.094763 8.402071 8.362709 30 C 5.005742 9.995344 6.891818 7.019255 6.996069 31 C 8.183786 13.480154 10.542723 10.552814 10.476171 32 H 8.294704 5.790261 5.422768 5.614061 6.127054 33 H 4.989774 6.008099 5.569252 2.732524 3.433368 34 H 4.729956 2.553587 4.533170 2.448136 1.972143 35 H 8.027968 2.589722 4.539631 6.106686 5.795619 36 H 3.756892 6.091210 2.203972 3.374698 3.657039 37 H 2.417307 9.125404 7.670042 5.196106 5.087973 38 H 4.385973 10.813415 8.811716 7.136280 7.039042 39 H 6.739939 12.807611 10.468864 9.416920 9.311163 40 H 7.149151 11.611977 8.228370 9.035948 9.010428 41 H 4.961147 9.337004 5.951451 6.592923 6.603458 42 H 4.926024 6.230873 2.320339 3.301608 4.063022 43 H 3.913069 6.722326 3.879938 2.526182 3.471429 6 7 8 9 10 6 N 0.000000 7 N 2.261470 0.000000 8 N 2.187879 1.350434 0.000000 9 N 8.007202 6.933345 6.031609 0.000000 10 N 15.559972 14.361145 13.530785 7.599906 0.000000 11 C 1.358448 1.319856 2.079725 8.009156 15.521209 12 C 1.319711 2.205922 1.346091 6.793904 14.314240 13 C 3.592274 2.429530 1.440174 4.675917 12.112877 14 C 4.338867 3.387125 2.477943 3.777768 11.369277 15 C 4.484687 3.304367 2.948232 4.634288 12.046080 16 C 4.468276 3.854310 3.564057 5.555654 12.881727 17 C 5.178745 4.476731 4.552790 6.588271 13.656224 18 C 5.880052 4.696407 5.041972 6.829445 13.631745 19 C 5.862077 4.229973 4.607097 6.128158 12.880213 20 C 5.190648 3.493451 3.580827 5.035039 12.104246 21 C 5.765942 4.599792 3.767502 2.378330 9.926594 22 C 6.738196 5.838305 4.849365 1.340891 8.896657 23 C 8.455226 7.966730 6.810126 2.304266 7.769150 24 C 8.866279 8.018654 7.000685 1.337840 6.855097 25 C 10.289010 9.327621 8.364663 2.436105 5.384585 26 C 11.282693 10.492720 9.449564 3.714921 4.829027 27 C 12.602140 11.715366 10.717266 4.856175 3.506357 28 C 13.011001 11.899509 11.017664 5.056971 2.591668 29 C 12.166818 10.891986 10.109218 4.213707 3.508636 30 C 10.797484 9.570045 8.758129 2.829223 4.829665 31 C 14.415213 13.251278 12.399974 6.454951 1.161993 32 H 2.151138 2.098947 3.122055 8.957787 16.436619 33 H 2.150582 3.232300 2.132965 6.582803 14.005494 34 H 4.286137 4.216942 3.692369 5.764245 13.110417 35 H 6.717253 5.599464 6.054675 7.747341 14.287938 36 H 6.271730 4.752495 4.176397 2.555202 9.724542 37 H 9.171798 8.863929 7.655338 3.341183 7.707534 38 H 11.128199 10.552218 9.423939 4.074446 5.627806 39 H 13.398866 12.620342 11.574391 5.819621 3.488078 40 H 12.666482 11.238254 10.561228 4.852355 3.491369 41 H 10.204724 8.823990 8.117620 2.466638 5.648761 42 H 4.204352 2.495286 2.051049 4.780512 11.986910 43 H 3.977835 3.228980 2.076943 4.571161 11.834264 11 12 13 14 15 11 C 0.000000 12 C 2.087377 0.000000 13 C 3.464504 2.516702 0.000000 14 C 4.317796 3.258820 1.547610 0.000000 15 C 4.177367 3.770214 2.560652 1.563581 0.000000 16 C 4.342752 3.971174 3.595251 2.565387 1.398191 17 C 4.842668 4.974044 4.736830 3.835185 2.397678 18 C 5.238676 5.729615 5.116702 4.363480 2.799918 19 C 5.069973 5.568483 4.443014 3.861283 2.425902 20 C 4.527616 4.649663 3.162678 2.587363 1.395527 21 C 5.669195 4.640266 2.495286 1.476731 2.422079 22 C 6.829696 5.517958 3.572510 2.566697 3.605727 23 C 8.815994 7.171985 5.630738 4.725180 5.827947 24 C 9.020054 7.602978 5.681662 4.787967 5.746611 25 C 10.384104 9.028332 7.001457 6.157608 7.021812 26 C 11.491306 9.995208 8.120739 7.290045 8.227432 27 C 12.757798 11.318307 9.356520 8.550089 9.423755 28 C 13.023183 11.758539 9.614961 8.834608 9.578704 29 C 12.064044 10.956020 8.696537 7.932781 8.571661 30 C 10.720474 9.585856 7.355253 6.559550 7.241484 31 C 14.397071 13.166608 10.987509 10.229285 10.932683 32 H 1.081713 3.131628 4.452041 5.275457 4.930287 33 H 3.147873 1.080312 2.846481 3.367530 4.164738 34 H 4.490500 3.745130 3.834467 2.795863 2.181212 35 H 6.033486 6.691429 6.192931 5.447907 3.884714 36 H 5.947611 5.248010 2.896814 2.194298 2.666086 37 H 9.641010 7.888607 6.541970 5.670634 6.789906 38 H 11.463638 9.829894 8.164812 7.335739 8.364064 39 H 13.625101 12.102628 10.237489 9.437018 10.354070 40 H 12.455588 11.497422 9.149015 8.428143 8.946261 41 H 10.016372 9.044145 6.719616 5.949649 6.509195 42 H 3.742925 3.332167 1.087907 2.176580 2.831158 43 H 4.104098 2.766798 1.092792 2.152399 3.492947 16 17 18 19 20 16 C 0.000000 17 C 1.386594 0.000000 18 C 2.432613 1.396431 0.000000 19 C 2.797874 2.392625 1.382702 0.000000 20 C 2.396594 2.725986 2.373646 1.368187 0.000000 21 C 3.539084 4.669616 4.969101 4.261262 2.989596 22 C 4.476017 5.642014 6.061660 5.468435 4.279991 23 C 6.408858 7.594043 8.192722 7.764848 6.644482 24 C 6.519520 7.596149 7.962538 7.366988 6.288568 25 C 7.823657 8.809548 9.055695 8.400707 7.402345 26 C 8.937723 9.958493 10.299213 9.716189 8.710701 27 C 10.163331 11.120269 11.369759 10.743385 9.795633 28 C 10.406218 11.262429 11.340555 10.619165 9.752831 29 C 9.473530 10.266924 10.229621 9.434778 8.609194 30 C 8.149357 9.000988 9.031806 8.254252 7.358824 31 C 11.765626 12.573246 12.590054 11.849693 11.036639 32 H 4.998293 5.238407 5.487044 5.389345 5.084799 33 H 4.298372 5.445182 6.348254 6.238510 5.235419 34 H 1.083651 2.129062 3.398417 3.879994 3.399131 35 H 3.396511 2.139392 1.089930 2.176045 3.379842 36 H 3.941332 4.851465 4.839203 3.893137 2.683751 37 H 7.265071 8.455538 9.133469 8.777423 7.672720 38 H 8.977494 10.066419 10.546151 10.052872 9.004646 39 H 11.041156 12.021405 12.331915 11.749520 10.791332 40 H 9.894613 10.590920 10.412865 9.552586 8.817900 41 H 7.491144 8.275773 8.192075 7.338498 6.480722 42 H 4.065612 5.019725 5.101872 4.180161 2.924759 43 H 4.458496 5.693374 6.158408 5.493570 4.178332 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.789657 2.423053 0.000000 24 C 3.527180 2.222788 1.403543 0.000000 25 C 4.805392 3.604261 2.554202 1.470769 0.000000 26 C 6.022792 4.728349 3.019095 2.507103 1.400906 27 C 7.220975 5.985516 4.403749 3.775792 2.420455 28 C 7.414802 6.329723 5.216618 4.263463 2.792919 29 C 6.471142 5.547506 4.970243 3.755727 2.420902 30 C 5.105195 4.163580 3.795284 2.477413 1.401609 31 C 8.794656 7.743702 6.620965 5.693116 4.222594 32 H 6.597047 7.809203 9.853326 10.012244 11.356741 33 H 4.650646 5.280669 6.621980 7.226281 8.671581 34 H 3.871154 4.583454 6.218040 6.559865 7.927885 35 H 6.001878 7.050692 9.126749 8.863406 9.893410 36 H 1.085297 2.090257 4.458419 3.868478 4.926335 37 H 4.836129 3.486096 1.081721 2.238672 2.942565 38 H 6.206455 4.843946 2.713279 2.746494 2.167053 39 H 8.156375 6.874545 5.057717 4.652330 3.404218 40 H 6.952543 6.189786 5.916057 4.624014 3.405215 41 H 4.474659 3.774767 4.069523 2.667301 2.148976 42 H 2.696265 3.896510 6.103112 5.912484 7.107363 43 H 2.774749 3.498381 5.227463 5.401930 6.716461 26 27 28 29 30 26 C 0.000000 27 C 1.385540 0.000000 28 C 2.409462 1.400796 0.000000 29 C 2.791493 2.428777 1.401483 0.000000 30 C 2.417374 2.790533 2.408791 1.384654 0.000000 31 C 3.715639 2.449687 1.429676 2.451555 3.715830 32 H 12.495580 13.745709 13.962549 12.959631 11.630338 33 H 9.524552 10.875755 11.432063 10.739867 9.370668 34 H 8.925881 10.206835 10.590846 9.772325 8.428682 35 H 11.131284 12.154802 12.072745 10.946681 9.804968 36 H 6.253651 7.325372 7.313211 6.220975 4.921856 37 H 2.885789 4.219178 5.267759 5.307465 4.318581 38 H 1.084541 2.129072 3.384751 3.875912 3.408257 39 H 2.147480 1.084366 2.157947 3.410702 3.874886 40 H 3.876006 3.410569 2.158423 1.084528 2.147524 41 H 3.396301 3.874616 3.395356 2.145871 1.084148 42 H 8.313252 9.463154 9.570179 8.548667 7.261371 43 H 7.728335 8.978125 9.333053 8.520564 7.195145 31 32 33 34 35 31 C 0.000000 32 H 15.322504 0.000000 33 H 12.850754 4.163917 0.000000 34 H 11.976951 5.218761 3.846254 0.000000 35 H 13.277883 6.134409 7.332253 4.261878 0.000000 36 H 8.630444 6.780961 5.428345 4.509914 5.819173 37 H 6.599376 10.693907 7.232790 6.964317 10.051235 38 H 4.576851 12.497794 9.255611 8.835355 11.406567 39 H 2.671842 14.632222 11.594144 11.015860 13.117238 40 H 2.674210 13.300927 11.368312 10.294086 11.072100 41 H 4.594478 10.880487 8.940865 7.885351 8.953256 42 H 10.893355 4.585137 3.830339 4.538537 6.140805 43 H 10.707468 5.131678 2.760711 4.516372 7.241921 36 37 38 39 40 36 H 0.000000 37 H 5.536994 0.000000 38 H 6.609808 2.212514 0.000000 39 H 8.326938 4.660920 2.451281 0.000000 40 H 6.544383 6.333043 4.960388 4.305216 0.000000 41 H 4.111608 4.802828 4.302178 4.958979 2.478976 42 H 2.670457 7.078033 8.488067 10.397811 8.884589 43 H 3.317051 6.056960 7.692565 9.801925 9.050153 41 42 43 41 H 0.000000 42 H 6.518578 0.000000 43 H 6.679011 1.782866 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167030 0.0585116 0.0554095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11869 -24.79531 -24.79186 -19.27256 -14.49890 Alpha occ. eigenvalues -- -14.44118 -14.42917 -14.41396 -14.39747 -10.35176 Alpha occ. eigenvalues -- -10.34136 -10.32314 -10.32105 -10.31886 -10.31557 Alpha occ. eigenvalues -- -10.30752 -10.30475 -10.30039 -10.29875 -10.29321 Alpha occ. eigenvalues -- -10.28633 -10.28414 -10.27786 -10.27502 -10.27401 Alpha occ. eigenvalues -- -10.27121 -10.26621 -10.25358 -10.24449 -10.22010 Alpha occ. eigenvalues -- -8.08602 -6.02274 -6.01906 -6.01724 -1.25403 Alpha occ. eigenvalues -- -1.24417 -1.12253 -1.10655 -1.03628 -0.94792 Alpha occ. eigenvalues -- -0.94274 -0.91811 -0.89820 -0.87920 -0.86882 Alpha occ. eigenvalues -- -0.86539 -0.83545 -0.80215 -0.80093 -0.77330 Alpha occ. eigenvalues -- -0.76361 -0.74573 -0.69637 -0.68558 -0.65827 Alpha occ. eigenvalues -- -0.65578 -0.63945 -0.63122 -0.62598 -0.61560 Alpha occ. eigenvalues -- -0.60203 -0.58939 -0.57209 -0.56741 -0.55228 Alpha occ. eigenvalues -- -0.54476 -0.53613 -0.52327 -0.51497 -0.51283 Alpha occ. eigenvalues -- -0.49824 -0.48830 -0.48265 -0.47795 -0.47502 Alpha occ. eigenvalues -- -0.47346 -0.46137 -0.45977 -0.45352 -0.45024 Alpha occ. eigenvalues -- -0.44233 -0.43951 -0.43524 -0.43036 -0.42810 Alpha occ. eigenvalues -- -0.42358 -0.40491 -0.40245 -0.38993 -0.38850 Alpha occ. eigenvalues -- -0.38668 -0.38150 -0.37423 -0.36247 -0.35654 Alpha occ. eigenvalues -- -0.34984 -0.34002 -0.33869 -0.32992 -0.32576 Alpha occ. eigenvalues -- -0.30865 -0.29889 -0.29335 -0.28322 -0.27234 Alpha occ. eigenvalues -- -0.26698 -0.24497 -0.19520 Alpha virt. eigenvalues -- -0.15705 -0.07525 -0.02583 -0.01557 0.00233 Alpha virt. eigenvalues -- 0.00790 0.01082 0.01644 0.03127 0.03604 Alpha virt. eigenvalues -- 0.05548 0.06739 0.08673 0.10199 0.10495 Alpha virt. eigenvalues -- 0.11086 0.12051 0.13092 0.14191 0.14364 Alpha virt. eigenvalues -- 0.15212 0.15612 0.16034 0.16854 0.17238 Alpha virt. eigenvalues -- 0.17817 0.17867 0.18133 0.18621 0.19411 Alpha virt. eigenvalues -- 0.20306 0.20680 0.21147 0.22292 0.22571 Alpha virt. eigenvalues -- 0.23369 0.24319 0.25101 0.26049 0.27114 Alpha virt. eigenvalues -- 0.27574 0.28879 0.29646 0.30497 0.31018 Alpha virt. eigenvalues -- 0.32505 0.33013 0.34610 0.35077 0.35647 Alpha virt. eigenvalues -- 0.36511 0.37707 0.38833 0.40317 0.40564 Alpha virt. eigenvalues -- 0.41630 0.43754 0.44959 0.45795 0.47395 Alpha virt. eigenvalues -- 0.48213 0.48839 0.49572 0.50119 0.50432 Alpha virt. eigenvalues -- 0.50999 0.52011 0.52670 0.53688 0.54098 Alpha virt. eigenvalues -- 0.54304 0.54540 0.55199 0.55400 0.56086 Alpha virt. eigenvalues -- 0.56674 0.56973 0.57918 0.58214 0.58445 Alpha virt. eigenvalues -- 0.59203 0.59608 0.59946 0.60106 0.60494 Alpha virt. eigenvalues -- 0.61187 0.62034 0.62478 0.62857 0.63042 Alpha virt. eigenvalues -- 0.64445 0.64865 0.65472 0.66028 0.66271 Alpha virt. eigenvalues -- 0.66836 0.67273 0.67480 0.67919 0.68920 Alpha virt. eigenvalues -- 0.70630 0.70977 0.71347 0.71952 0.72684 Alpha virt. eigenvalues -- 0.72949 0.73488 0.74372 0.75093 0.76174 Alpha virt. eigenvalues -- 0.76654 0.77657 0.77933 0.78189 0.78938 Alpha virt. eigenvalues -- 0.79430 0.79725 0.80207 0.80696 0.81069 Alpha virt. eigenvalues -- 0.82501 0.82918 0.83673 0.83976 0.84099 Alpha virt. eigenvalues -- 0.84698 0.85261 0.86340 0.86816 0.87084 Alpha virt. eigenvalues -- 0.87501 0.88211 0.88683 0.89076 0.89532 Alpha virt. eigenvalues -- 0.90594 0.90747 0.91083 0.92245 0.93031 Alpha virt. eigenvalues -- 0.93445 0.94563 0.95081 0.95570 0.97111 Alpha virt. eigenvalues -- 0.97946 0.98771 0.99520 1.00142 1.01309 Alpha virt. eigenvalues -- 1.02203 1.03197 1.04698 1.06011 1.06813 Alpha virt. eigenvalues -- 1.08333 1.10518 1.11729 1.12073 1.13344 Alpha virt. eigenvalues -- 1.13717 1.15720 1.16773 1.17040 1.18591 Alpha virt. eigenvalues -- 1.19941 1.20769 1.21986 1.23124 1.23348 Alpha virt. eigenvalues -- 1.24442 1.24688 1.25543 1.26116 1.28243 Alpha virt. eigenvalues -- 1.28408 1.30152 1.30603 1.31111 1.31624 Alpha virt. eigenvalues -- 1.32137 1.33671 1.34991 1.35790 1.36058 Alpha virt. eigenvalues -- 1.36895 1.37081 1.37596 1.38005 1.38756 Alpha virt. eigenvalues -- 1.39595 1.40644 1.41724 1.42579 1.43080 Alpha virt. eigenvalues -- 1.44163 1.45041 1.46231 1.46999 1.47639 Alpha virt. eigenvalues -- 1.48081 1.49404 1.50179 1.50456 1.50961 Alpha virt. eigenvalues -- 1.52101 1.52347 1.53817 1.54403 1.55618 Alpha virt. eigenvalues -- 1.58241 1.58945 1.62080 1.63151 1.64647 Alpha virt. eigenvalues -- 1.66745 1.67388 1.69182 1.70942 1.72295 Alpha virt. eigenvalues -- 1.73413 1.75067 1.76279 1.76822 1.77543 Alpha virt. eigenvalues -- 1.78377 1.78861 1.79636 1.80481 1.81378 Alpha virt. eigenvalues -- 1.82179 1.82576 1.83592 1.84011 1.85051 Alpha virt. eigenvalues -- 1.85954 1.87696 1.88469 1.88903 1.89328 Alpha virt. eigenvalues -- 1.90048 1.91760 1.91995 1.92493 1.92733 Alpha virt. eigenvalues -- 1.93550 1.93620 1.95541 1.95703 1.96540 Alpha virt. eigenvalues -- 1.96586 1.97407 1.97575 1.98885 2.00192 Alpha virt. eigenvalues -- 2.00855 2.01662 2.03072 2.03528 2.03996 Alpha virt. eigenvalues -- 2.05408 2.05758 2.06488 2.07205 2.07807 Alpha virt. eigenvalues -- 2.09077 2.10284 2.10818 2.11392 2.12160 Alpha virt. eigenvalues -- 2.13396 2.13604 2.15316 2.16563 2.17557 Alpha virt. eigenvalues -- 2.19452 2.20722 2.22751 2.23521 2.25113 Alpha virt. eigenvalues -- 2.25366 2.26205 2.27206 2.28297 2.28709 Alpha virt. eigenvalues -- 2.28859 2.30237 2.31117 2.31348 2.32099 Alpha virt. eigenvalues -- 2.32774 2.33426 2.34949 2.36082 2.37497 Alpha virt. eigenvalues -- 2.38282 2.39444 2.39857 2.40222 2.40976 Alpha virt. eigenvalues -- 2.42946 2.43632 2.44179 2.44806 2.45581 Alpha virt. eigenvalues -- 2.47839 2.47993 2.49038 2.49840 2.50096 Alpha virt. eigenvalues -- 2.50594 2.51853 2.52423 2.53546 2.53571 Alpha virt. eigenvalues -- 2.55479 2.56192 2.57766 2.59011 2.60265 Alpha virt. eigenvalues -- 2.60504 2.61089 2.62347 2.63289 2.64010 Alpha virt. eigenvalues -- 2.64490 2.64927 2.65192 2.66713 2.67305 Alpha virt. eigenvalues -- 2.67746 2.68969 2.70453 2.70929 2.71764 Alpha virt. eigenvalues -- 2.72834 2.75290 2.77218 2.77877 2.78753 Alpha virt. eigenvalues -- 2.81516 2.82560 2.83487 2.83867 2.84023 Alpha virt. eigenvalues -- 2.85715 2.88241 2.89886 2.91719 2.94850 Alpha virt. eigenvalues -- 2.96285 2.97278 2.98465 2.99486 3.05422 Alpha virt. eigenvalues -- 3.05827 3.07779 3.08199 3.10353 3.13492 Alpha virt. eigenvalues -- 3.15534 3.17610 3.19296 3.20085 3.22062 Alpha virt. eigenvalues -- 3.26366 3.27569 3.31722 3.34231 3.37087 Alpha virt. eigenvalues -- 3.39993 3.42473 3.42922 3.45727 3.45954 Alpha virt. eigenvalues -- 3.49830 3.52428 3.52938 3.58409 3.68846 Alpha virt. eigenvalues -- 3.80854 3.84866 3.96102 4.04964 4.05972 Alpha virt. eigenvalues -- 4.07199 4.10407 4.13088 4.14399 4.16441 Alpha virt. eigenvalues -- 4.16736 4.18796 4.20065 4.24097 4.24684 Alpha virt. eigenvalues -- 4.30229 4.33835 4.35767 4.39878 4.43258 Alpha virt. eigenvalues -- 4.43919 4.44621 4.48683 4.55083 4.64037 Alpha virt. eigenvalues -- 4.66243 4.72771 4.80060 4.92035 5.22972 Alpha virt. eigenvalues -- 5.51323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.194498 -0.000000 -0.000003 0.022511 -0.000831 0.000000 2 F -0.000000 9.108624 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.152140 0.000010 0.000001 -0.000000 4 O 0.022511 0.000000 0.000010 8.205463 0.290068 -0.000060 5 H -0.000831 0.000000 0.000001 0.290068 0.374121 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000060 0.000004 6.771429 7 N 0.000000 0.000000 -0.000048 0.000116 0.000001 -0.069379 8 N -0.000029 -0.000000 -0.000403 -0.002456 -0.000205 -0.076395 9 N -0.075079 -0.000000 -0.000006 0.000239 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000007 0.000001 0.450656 12 C 0.000002 -0.000000 -0.000010 0.003880 -0.000337 0.506576 13 C -0.000010 0.000000 -0.003543 -0.068697 0.008304 0.005712 14 C -0.002071 -0.000020 -0.002025 0.200640 -0.025280 -0.000049 15 C 0.000898 0.004429 -0.063574 -0.035802 -0.006159 -0.000097 16 C -0.000030 -0.042258 0.002050 -0.004096 0.004934 -0.000213 17 C -0.000010 0.273590 0.000142 0.000881 0.000011 -0.000011 18 C 0.000001 -0.042786 0.001872 -0.000007 -0.000032 0.000000 19 C -0.000002 0.004097 -0.038843 -0.000078 0.000006 0.000001 20 C -0.000072 0.000036 0.239177 0.002495 0.000394 0.000011 21 C -0.074234 0.000000 -0.002997 -0.056893 -0.003712 -0.000001 22 C 0.267899 0.000000 0.000858 -0.007790 0.001238 0.000000 23 C 0.315657 0.000000 0.000000 0.000641 -0.000149 0.000000 24 C -0.072274 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001774 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000125 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000135 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.041012 33 H 0.000035 -0.000000 0.000000 0.004482 -0.000170 -0.029465 34 H -0.000065 -0.000870 -0.000015 0.006654 0.001252 0.000004 35 H -0.000000 0.000315 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004174 -0.000000 0.019196 0.002650 -0.000036 -0.000000 37 H -0.027155 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000011 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 0.000000 -0.000000 0.000000 0.000000 41 H 0.000083 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000025 -0.000000 0.013667 0.002874 -0.000194 -0.000176 43 H 0.000972 -0.000000 0.000160 -0.001397 -0.000290 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.075079 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000048 -0.000403 -0.000006 0.000000 0.000008 -0.000010 4 O 0.000116 -0.002456 0.000239 0.000000 0.000007 0.003880 5 H 0.000001 -0.000205 0.000006 0.000000 0.000001 -0.000337 6 N -0.069379 -0.076395 -0.000000 0.000000 0.450656 0.506576 7 N 6.793328 0.282251 -0.000000 0.000000 0.470621 -0.104916 8 N 0.282251 6.756943 0.000000 0.000000 -0.116491 0.374731 9 N -0.000000 0.000000 6.932083 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.725561 0.000000 0.000000 11 C 0.470621 -0.116491 0.000000 0.000000 4.714201 -0.126090 12 C -0.104916 0.374731 -0.000000 0.000000 -0.126090 4.701176 13 C -0.052352 0.232429 -0.000029 -0.000000 0.009025 -0.042326 14 C -0.001327 -0.045424 0.002663 -0.000000 -0.000088 -0.001794 15 C 0.000696 -0.006152 -0.000098 -0.000000 0.000362 0.000411 16 C -0.000662 0.003847 -0.000001 0.000000 0.000184 0.001788 17 C 0.000036 -0.000127 -0.000000 0.000000 0.000086 0.000016 18 C -0.000044 0.000032 0.000000 0.000000 -0.000004 0.000001 19 C -0.000032 -0.000202 -0.000001 0.000000 -0.000010 -0.000012 20 C 0.003628 -0.002013 -0.000022 0.000000 0.000066 -0.000031 21 C -0.000118 0.004866 -0.047341 0.000000 0.000000 0.000284 22 C -0.000001 -0.000010 0.374246 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.111125 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.468617 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064120 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005000 -0.000091 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000079 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099456 0.000000 0.000000 29 C -0.000000 0.000000 0.000615 -0.000032 0.000000 -0.000000 30 C 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24 C -0.006403 -0.009993 -0.000166 -0.000158 -0.011024 0.000000 25 C -0.004540 -0.035066 0.002619 0.002780 -0.038594 0.000000 26 C 0.002215 0.374810 -0.026765 0.000452 0.004171 0.000000 27 C 0.000073 -0.029042 0.380831 0.003713 0.000425 -0.000000 28 C 0.000001 0.003330 -0.038090 -0.039008 0.003433 0.000000 29 C 0.000001 0.000491 0.003626 0.381449 -0.031681 -0.000000 30 C -0.000157 0.004081 0.000524 -0.026862 0.378748 -0.000000 31 C 0.000000 -0.000195 -0.005017 -0.005162 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000087 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000074 0.000401 37 H 0.431875 0.002562 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002562 0.521384 -0.004036 0.000014 -0.000124 0.000000 39 H -0.000002 -0.004036 0.504303 -0.000123 0.000014 0.000000 40 H 0.000000 0.000014 -0.000123 0.505045 -0.003946 0.000000 41 H -0.000007 -0.000124 0.000014 -0.003946 0.505101 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483355 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016870 43 1 S 0.000972 2 F -0.000000 3 F 0.000160 4 O -0.001397 5 H -0.000290 6 N 0.000116 7 N 0.002481 8 N -0.036441 9 N -0.000024 10 N 0.000000 11 C -0.000209 12 C -0.000972 13 C 0.387684 14 C -0.040472 15 C 0.005822 16 C 0.000004 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000015 21 C -0.002501 22 C 0.001029 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001054 34 H -0.000006 35 H -0.000000 36 H 0.000127 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016870 43 H 0.501412 Mulliken charges: 1 1 S 0.443103 2 F -0.305158 3 F -0.317802 4 O -0.566358 5 H 0.357056 6 N -0.517652 7 N -0.284212 8 N -0.304030 9 N -0.495215 10 N -0.521277 11 C 0.187055 12 C 0.285045 13 C -0.072117 14 C 0.146370 15 C -0.013608 16 C -0.239430 17 C 0.350175 18 C -0.241561 19 C -0.190922 20 C 0.295006 21 C -0.063701 22 C 0.041932 23 C -0.351764 24 C 0.290039 25 C 0.047516 26 C -0.150745 27 C -0.113926 28 C 0.038305 29 C -0.107650 30 C -0.133439 31 C 0.284138 32 H 0.167226 33 H 0.190641 34 H 0.159692 35 H 0.148744 36 H 0.219388 37 H 0.233503 38 H 0.167633 39 H 0.181757 40 H 0.181304 41 H 0.178145 42 H 0.198490 43 H 0.198304 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.443103 2 F -0.305158 3 F -0.317802 4 O -0.209302 6 N -0.517652 7 N -0.284212 8 N -0.304030 9 N -0.495215 10 N -0.521277 11 C 0.354281 12 C 0.475685 13 C 0.324677 14 C 0.146370 15 C -0.013608 16 C -0.079738 17 C 0.350175 18 C -0.092817 19 C -0.190922 20 C 0.295006 21 C 0.155687 22 C 0.041932 23 C -0.118261 24 C 0.290039 25 C 0.047516 26 C 0.016887 27 C 0.067831 28 C 0.038305 29 C 0.073654 30 C 0.044706 31 C 0.284138 Electronic spatial extent (au): = 101856.5740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5473 Y= -10.0794 Z= 7.4402 Tot= 12.5400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3148 YY= -327.3268 ZZ= -166.5114 XY= -7.9516 XZ= 41.1942 YZ= -31.0711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.0696 YY= -101.9425 ZZ= 58.8729 XY= -7.9516 XZ= 41.1942 YZ= -31.0711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.4758 YYY= -5798.2361 ZZZ= -4972.9290 XYY= -535.5881 XXY= -1394.5963 XXZ= -1145.9857 XZZ= 93.2469 YZZ= -2201.1255 YYZ= -2013.5203 XYZ= 215.3611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7821.8792 YYYY= -82670.5698 ZZZZ= -107878.7132 XXXY= -8331.1168 XXXZ= -5399.9825 YYYX= -10365.3243 YYYZ= -37839.9064 ZZZX= -697.8234 ZZZY= -50249.2452 XXYY= -12380.3025 XXZZ= -12373.1847 YYZZ= -34781.9448 XXYZ= -8976.7961 YYXZ= -809.8417 ZZXY= 234.4448 N-N= 2.805596193064D+03 E-N=-9.715596496549D+03 KE= 1.740983470861D+03 MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Mar 29 16:47:39 2023. Job cpu time: 1 days 7 hours 22 minutes 2.5 seconds. Elapsed time: 0 days 7 hours 51 minutes 7.4 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1